I: pbuilder: network access will be disabled during build
I: Current time: Sat Jan 20 10:53:09 -12 2024
I: pbuilder-time-stamp: 1705791189
I: Building the build Environment
I: extracting base tarball [/var/cache/pbuilder/bookworm-reproducible-base.tgz]
I: copying local configuration
W: --override-config is not set; not updating apt.conf Read the manpage for details.
I: mounting /proc filesystem
I: mounting /sys filesystem
I: creating /{dev,run}/shm
I: mounting /dev/pts filesystem
I: redirecting /dev/ptmx to /dev/pts/ptmx
I: policy-rc.d already exists
I: using eatmydata during job
I: Copying source file
I: copying [openbabel_3.1.1+dfsg-9.dsc]
I: copying [./openbabel_3.1.1+dfsg.orig.tar.xz]
I: copying [./openbabel_3.1.1+dfsg-9.debian.tar.xz]
I: Extracting source
gpgv: Signature made Thu Dec 1 07:58:33 2022
gpgv: using RSA key 772292F6F7AC85FAE041D41EE5F43F9C2734F287
gpgv: issuer "merkys@debian.org"
gpgv: Can't check signature: No public key
dpkg-source: warning: cannot verify inline signature for ./openbabel_3.1.1+dfsg-9.dsc: no acceptable signature found
dpkg-source: info: extracting openbabel in openbabel-3.1.1+dfsg
dpkg-source: info: unpacking openbabel_3.1.1+dfsg.orig.tar.xz
dpkg-source: info: unpacking openbabel_3.1.1+dfsg-9.debian.tar.xz
dpkg-source: info: using patch list from debian/patches/series
dpkg-source: info: applying remove_link_top.diff
dpkg-source: info: applying 7de27f309db5f7ec026ef5c5235e5b33bf7d1a85.patch
dpkg-source: warning: diff 'openbabel-3.1.1+dfsg/debian/patches/2315.patch' patches file openbabel-3.1.1+dfsg/src/CMakeLists.txt more than once
dpkg-source: warning: diff 'openbabel-3.1.1+dfsg/debian/patches/2315.patch' patches file openbabel-3.1.1+dfsg/CMakeLists.txt more than once
dpkg-source: warning: diff 'openbabel-3.1.1+dfsg/debian/patches/2315.patch' patches file openbabel-3.1.1+dfsg/OpenBabel3Config.cmake.in more than once
dpkg-source: info: applying 2315.patch
dpkg-source: info: applying 650b1f829ac47cc84877a330366ec9485da3ec99.patch
dpkg-source: info: applying add-ctime.patch
I: Not using root during the build.
I: Installing the build-deps
I: user script /srv/workspace/pbuilder/13107/tmp/hooks/D02_print_environment starting
I: set
BUILDDIR='/build/reproducible-path'
BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other'
BUILDUSERNAME='pbuilder1'
BUILD_ARCH='i386'
DEBIAN_FRONTEND='noninteractive'
DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=8 '
DISTRIBUTION='bookworm'
HOME='/root'
HOST_ARCH='i386'
IFS='
'
INVOCATION_ID='8d29bcb16696472ca8ff3bfe493930e5'
LANG='C'
LANGUAGE='en_US:en'
LC_ALL='C'
LD_LIBRARY_PATH='/usr/lib/libeatmydata'
LD_PRELOAD='libeatmydata.so'
MAIL='/var/mail/root'
OPTIND='1'
PATH='/usr/sbin:/usr/bin:/sbin:/bin:/usr/games'
PBCURRENTCOMMANDLINEOPERATION='build'
PBUILDER_OPERATION='build'
PBUILDER_PKGDATADIR='/usr/share/pbuilder'
PBUILDER_PKGLIBDIR='/usr/lib/pbuilder'
PBUILDER_SYSCONFDIR='/etc'
PPID='13107'
PS1='# '
PS2='> '
PS4='+ '
PWD='/'
SHELL='/bin/bash'
SHLVL='2'
SUDO_COMMAND='/usr/bin/timeout -k 18.1h 18h /usr/bin/ionice -c 3 /usr/bin/nice /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.Ve0U3cCb/pbuilderrc_EFai --distribution bookworm --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/bookworm-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.Ve0U3cCb/b1 --logfile b1/build.log openbabel_3.1.1+dfsg-9.dsc'
SUDO_GID='112'
SUDO_UID='107'
SUDO_USER='jenkins'
TERM='unknown'
TZ='/usr/share/zoneinfo/Etc/GMT+12'
USER='root'
_='/usr/bin/systemd-run'
http_proxy='http://78.137.99.97:3128'
I: uname -a
Linux ionos2-i386 6.1.0-17-686-pae #1 SMP PREEMPT_DYNAMIC Debian 6.1.69-1 (2023-12-30) i686 GNU/Linux
I: ls -l /bin
total 6036
-rwxr-xr-x 1 root root 1408088 Apr 23 2023 bash
-rwxr-xr-x 3 root root 38404 Sep 19 2022 bunzip2
-rwxr-xr-x 3 root root 38404 Sep 19 2022 bzcat
lrwxrwxrwx 1 root root 6 Sep 19 2022 bzcmp -> bzdiff
-rwxr-xr-x 1 root root 2225 Sep 19 2022 bzdiff
lrwxrwxrwx 1 root root 6 Sep 19 2022 bzegrep -> bzgrep
-rwxr-xr-x 1 root root 4893 Nov 27 2021 bzexe
lrwxrwxrwx 1 root root 6 Sep 19 2022 bzfgrep -> bzgrep
-rwxr-xr-x 1 root root 3775 Sep 19 2022 bzgrep
-rwxr-xr-x 3 root root 38404 Sep 19 2022 bzip2
-rwxr-xr-x 1 root root 17892 Sep 19 2022 bzip2recover
lrwxrwxrwx 1 root root 6 Sep 19 2022 bzless -> bzmore
-rwxr-xr-x 1 root root 1297 Sep 19 2022 bzmore
-rwxr-xr-x 1 root root 42920 Sep 20 2022 cat
-rwxr-xr-x 1 root root 79816 Sep 20 2022 chgrp
-rwxr-xr-x 1 root root 67496 Sep 20 2022 chmod
-rwxr-xr-x 1 root root 79816 Sep 20 2022 chown
-rwxr-xr-x 1 root root 162024 Sep 20 2022 cp
-rwxr-xr-x 1 root root 136916 Jan 5 2023 dash
-rwxr-xr-x 1 root root 137160 Sep 20 2022 date
-rwxr-xr-x 1 root root 100364 Sep 20 2022 dd
-rwxr-xr-x 1 root root 108940 Sep 20 2022 df
-rwxr-xr-x 1 root root 162152 Sep 20 2022 dir
-rwxr-xr-x 1 root root 87760 Mar 23 2023 dmesg
lrwxrwxrwx 1 root root 8 Dec 19 2022 dnsdomainname -> hostname
lrwxrwxrwx 1 root root 8 Dec 19 2022 domainname -> hostname
-rwxr-xr-x 1 root root 38760 Sep 20 2022 echo
-rwxr-xr-x 1 root root 41 Jan 24 2023 egrep
-rwxr-xr-x 1 root root 34664 Sep 20 2022 false
-rwxr-xr-x 1 root root 41 Jan 24 2023 fgrep
-rwxr-xr-x 1 root root 84272 Mar 23 2023 findmnt
-rwsr-xr-x 1 root root 30240 Mar 23 2023 fusermount
-rwxr-xr-x 1 root root 218680 Jan 24 2023 grep
-rwxr-xr-x 2 root root 2346 Apr 10 2022 gunzip
-rwxr-xr-x 1 root root 6447 Apr 10 2022 gzexe
-rwxr-xr-x 1 root root 100952 Apr 10 2022 gzip
-rwxr-xr-x 1 root root 21916 Dec 19 2022 hostname
-rwxr-xr-x 1 root root 75756 Sep 20 2022 ln
-rwxr-xr-x 1 root root 55600 Mar 23 2023 login
-rwxr-xr-x 1 root root 162152 Sep 20 2022 ls
-rwxr-xr-x 1 root root 214568 Mar 23 2023 lsblk
-rwxr-xr-x 1 root root 96328 Sep 20 2022 mkdir
-rwxr-xr-x 1 root root 84008 Sep 20 2022 mknod
-rwxr-xr-x 1 root root 38792 Sep 20 2022 mktemp
-rwxr-xr-x 1 root root 63016 Mar 23 2023 more
-rwsr-xr-x 1 root root 58912 Mar 23 2023 mount
-rwxr-xr-x 1 root root 13856 Mar 23 2023 mountpoint
-rwxr-xr-x 1 root root 157932 Sep 20 2022 mv
lrwxrwxrwx 1 root root 8 Dec 19 2022 nisdomainname -> hostname
lrwxrwxrwx 1 root root 14 Apr 3 2023 pidof -> /sbin/killall5
-rwxr-xr-x 1 root root 38792 Sep 20 2022 pwd
lrwxrwxrwx 1 root root 4 Apr 23 2023 rbash -> bash
-rwxr-xr-x 1 root root 51080 Sep 20 2022 readlink
-rwxr-xr-x 1 root root 75720 Sep 20 2022 rm
-rwxr-xr-x 1 root root 51080 Sep 20 2022 rmdir
-rwxr-xr-x 1 root root 22308 Jul 28 23:46 run-parts
-rwxr-xr-x 1 root root 133224 Jan 5 2023 sed
lrwxrwxrwx 1 root root 4 Jan 5 2023 sh -> dash
-rwxr-xr-x 1 root root 38760 Sep 20 2022 sleep
-rwxr-xr-x 1 root root 87976 Sep 20 2022 stty
-rwsr-xr-x 1 root root 83492 Mar 23 2023 su
-rwxr-xr-x 1 root root 38792 Sep 20 2022 sync
-rwxr-xr-x 1 root root 598456 Apr 6 2023 tar
-rwxr-xr-x 1 root root 13860 Jul 28 23:46 tempfile
-rwxr-xr-x 1 root root 120776 Sep 20 2022 touch
-rwxr-xr-x 1 root root 34664 Sep 20 2022 true
-rwxr-xr-x 1 root root 17892 Mar 23 2023 ulockmgr_server
-rwsr-xr-x 1 root root 30236 Mar 23 2023 umount
-rwxr-xr-x 1 root root 38760 Sep 20 2022 uname
-rwxr-xr-x 2 root root 2346 Apr 10 2022 uncompress
-rwxr-xr-x 1 root root 162152 Sep 20 2022 vdir
-rwxr-xr-x 1 root root 71216 Mar 23 2023 wdctl
lrwxrwxrwx 1 root root 8 Dec 19 2022 ypdomainname -> hostname
-rwxr-xr-x 1 root root 1984 Apr 10 2022 zcat
-rwxr-xr-x 1 root root 1678 Apr 10 2022 zcmp
-rwxr-xr-x 1 root root 6460 Apr 10 2022 zdiff
-rwxr-xr-x 1 root root 29 Apr 10 2022 zegrep
-rwxr-xr-x 1 root root 29 Apr 10 2022 zfgrep
-rwxr-xr-x 1 root root 2081 Apr 10 2022 zforce
-rwxr-xr-x 1 root root 8103 Apr 10 2022 zgrep
-rwxr-xr-x 1 root root 2206 Apr 10 2022 zless
-rwxr-xr-x 1 root root 1842 Apr 10 2022 zmore
-rwxr-xr-x 1 root root 4577 Apr 10 2022 znew
I: user script /srv/workspace/pbuilder/13107/tmp/hooks/D02_print_environment finished
-> Attempting to satisfy build-dependencies
-> Creating pbuilder-satisfydepends-dummy package
Package: pbuilder-satisfydepends-dummy
Version: 0.invalid.0
Architecture: i386
Maintainer: Debian Pbuilder Team <pbuilder-maint@lists.alioth.debian.org>
Description: Dummy package to satisfy dependencies with aptitude - created by pbuilder
This package was created automatically by pbuilder to satisfy the
build-dependencies of the package being currently built.
Depends: cmake, debhelper-compat (= 13), dh-python, doxygen, ghostscript, graphviz, libboost-all-dev, libcairo2-dev, libcoordgen-dev, libeigen3-dev, libinchi-dev, libmaeparser-dev, libperl-dev, libwxgtk3.2-dev, libxml2-dev, pkg-config, python3-all, python3-dev, python3-setuptools, rapidjson-dev, swig, texlive-binaries, texlive-latex-base, texlive-latex-extra, zlib1g-dev
dpkg-deb: building package 'pbuilder-satisfydepends-dummy' in '/tmp/satisfydepends-aptitude/pbuilder-satisfydepends-dummy.deb'.
Selecting previously unselected package pbuilder-satisfydepends-dummy.
(Reading database ... 18156 files and directories currently installed.)
Preparing to unpack .../pbuilder-satisfydepends-dummy.deb ...
Unpacking pbuilder-satisfydepends-dummy (0.invalid.0) ...
dpkg: pbuilder-satisfydepends-dummy: dependency problems, but configuring anyway as you requested:
pbuilder-satisfydepends-dummy depends on cmake; however:
Package cmake is not installed.
pbuilder-satisfydepends-dummy depends on debhelper-compat (= 13); however:
Package debhelper-compat is not installed.
pbuilder-satisfydepends-dummy depends on dh-python; however:
Package dh-python is not installed.
pbuilder-satisfydepends-dummy depends on doxygen; however:
Package doxygen is not installed.
pbuilder-satisfydepends-dummy depends on ghostscript; however:
Package ghostscript is not installed.
pbuilder-satisfydepends-dummy depends on graphviz; however:
Package graphviz is not installed.
pbuilder-satisfydepends-dummy depends on libboost-all-dev; however:
Package libboost-all-dev is not installed.
pbuilder-satisfydepends-dummy depends on libcairo2-dev; however:
Package libcairo2-dev is not installed.
pbuilder-satisfydepends-dummy depends on libcoordgen-dev; however:
Package libcoordgen-dev is not installed.
pbuilder-satisfydepends-dummy depends on libeigen3-dev; however:
Package libeigen3-dev is not installed.
pbuilder-satisfydepends-dummy depends on libinchi-dev; however:
Package libinchi-dev is not installed.
pbuilder-satisfydepends-dummy depends on libmaeparser-dev; however:
Package libmaeparser-dev is not installed.
pbuilder-satisfydepends-dummy depends on libperl-dev; however:
Package libperl-dev is not installed.
pbuilder-satisfydepends-dummy depends on libwxgtk3.2-dev; however:
Package libwxgtk3.2-dev is not installed.
pbuilder-satisfydepends-dummy depends on libxml2-dev; however:
Package libxml2-dev is not installed.
pbuilder-satisfydepends-dummy depends on pkg-config; however:
Package pkg-config is not installed.
pbuilder-satisfydepends-dummy depends on python3-all; however:
Package python3-all is not installed.
pbuilder-satisfydepends-dummy depends on python3-dev; however:
Package python3-dev is not installed.
pbuilder-satisfydepends-dummy depends on python3-setuptools; however:
Package python3-setuptools is not installed.
pbuilder-satisfydepends-dummy depends on rapidjson-dev; however:
Package rapidjson-dev is not installed.
pbuilder-satisfydepends-dummy depends on swig; however:
Package swig is not installed.
pbuilder-satisfydepends-dummy depends on texlive-binaries; however:
Package texlive-binaries is not installed.
pbuilder-satisfydepends-dummy depends on texlive-latex-base; however:
Package texlive-latex-base is not installed.
pbuilder-satisfydepends-dummy depends on texlive-latex-extra; however:
Package texlive-latex-extra is not installed.
pbuilder-satisfydepends-dummy depends on zlib1g-dev; however:
Package zlib1g-dev is not installed.
Setting up pbuilder-satisfydepends-dummy (0.invalid.0) ...
Reading package lists...
Building dependency tree...
Reading state information...
Initializing package states...
Writing extended state information...
Building tag database...
pbuilder-satisfydepends-dummy is already installed at the requested version (0.invalid.0)
pbuilder-satisfydepends-dummy is already installed at the requested version (0.invalid.0)
The following NEW packages will be installed:
adwaita-icon-theme{a} at-spi2-common{a} autoconf{a} automake{a} autopoint{a} autotools-dev{a} bsdextrautils{a} cmake{a} cmake-data{a} dbus{a} dbus-bin{a} dbus-daemon{a} dbus-session-bus-common{a} dbus-system-bus-common{a} dbus-user-session{a} dconf-gsettings-backend{a} dconf-service{a} debhelper{a} dh-autoreconf{a} dh-python{a} dh-strip-nondeterminism{a} dmsetup{a} doxygen{a} dwz{a} file{a} fontconfig{a} fontconfig-config{a} fonts-lmodern{a} fonts-urw-base35{a} gettext{a} gettext-base{a} gfortran-12{a} ghostscript{a} graphviz{a} groff-base{a} gtk-update-icon-cache{a} hicolor-icon-theme{a} ibverbs-providers{a} icu-devtools{a} intltool-debian{a} libabsl20220623{a} libaom3{a} libapache-pom-java{a} libapparmor1{a} libarchive-zip-perl{a} libarchive13{a} libargon2-1{a} libatk-bridge2.0-0{a} libatk1.0-0{a} libatspi2.0-0{a} libavahi-client3{a} libavahi-common-data{a} libavahi-common3{a} libavif15{a} libblkid-dev{a} libboost-all-dev{a} libboost-atomic-dev{a} libboost-atomic1.74-dev{a} libboost-atomic1.74.0{a} libboost-chrono-dev{a} libboost-chrono1.74-dev{a} libboost-chrono1.74.0{a} libboost-container-dev{a} libboost-container1.74-dev{a} libboost-container1.74.0{a} libboost-context-dev{a} libboost-context1.74-dev{a} libboost-context1.74.0{a} libboost-coroutine-dev{a} libboost-coroutine1.74-dev{a} libboost-coroutine1.74.0{a} libboost-date-time-dev{a} libboost-date-time1.74-dev{a} libboost-date-time1.74.0{a} libboost-dev{a} libboost-exception-dev{a} libboost-exception1.74-dev{a} libboost-fiber-dev{a} libboost-fiber1.74-dev{a} libboost-fiber1.74.0{a} libboost-filesystem-dev{a} libboost-filesystem1.74-dev{a} libboost-filesystem1.74.0{a} libboost-graph-dev{a} libboost-graph-parallel-dev{a} libboost-graph-parallel1.74-dev{a} libboost-graph-parallel1.74.0{a} libboost-graph1.74-dev{a} libboost-graph1.74.0{a} libboost-iostreams-dev{a} libboost-iostreams1.74-dev{a} libboost-locale-dev{a} libboost-locale1.74-dev{a} libboost-locale1.74.0{a} libboost-log-dev{a} libboost-log1.74-dev{a} libboost-log1.74.0{a} libboost-math-dev{a} libboost-math1.74-dev{a} libboost-math1.74.0{a} libboost-mpi-dev{a} libboost-mpi-python-dev{a} libboost-mpi-python1.74-dev{a} libboost-mpi-python1.74.0{a} libboost-mpi1.74-dev{a} libboost-mpi1.74.0{a} libboost-nowide-dev{a} libboost-nowide1.74-dev{a} libboost-nowide1.74.0{a} libboost-numpy-dev{a} libboost-numpy1.74-dev{a} libboost-numpy1.74.0{a} libboost-program-options-dev{a} libboost-program-options1.74-dev{a} libboost-program-options1.74.0{a} libboost-python-dev{a} libboost-python1.74-dev{a} libboost-python1.74.0{a} libboost-random-dev{a} libboost-random1.74-dev{a} libboost-random1.74.0{a} libboost-regex-dev{a} libboost-regex1.74-dev{a} libboost-regex1.74.0{a} libboost-serialization-dev{a} libboost-serialization1.74-dev{a} libboost-serialization1.74.0{a} libboost-stacktrace-dev{a} libboost-stacktrace1.74-dev{a} libboost-stacktrace1.74.0{a} libboost-system-dev{a} libboost-system1.74-dev{a} libboost-system1.74.0{a} libboost-test-dev{a} libboost-test1.74-dev{a} libboost-test1.74.0{a} libboost-thread-dev{a} libboost-thread1.74-dev{a} libboost-thread1.74.0{a} libboost-timer-dev{a} libboost-timer1.74-dev{a} libboost-timer1.74.0{a} libboost-tools-dev{a} libboost-type-erasure-dev{a} libboost-type-erasure1.74-dev{a} libboost-type-erasure1.74.0{a} libboost-wave-dev{a} libboost-wave1.74-dev{a} libboost-wave1.74.0{a} libboost1.74-dev{a} libboost1.74-tools-dev{a} libbrotli-dev{a} libbrotli1{a} libbsd0{a} libcairo-gobject2{a} libcairo-script-interpreter2{a} libcairo2{a} libcairo2-dev{a} libcbor0.8{a} libcdt5{a} libcgraph6{a} libclang-cpp14{a} libclang1-14{a} libcolord2{a} libcommons-logging-java{a} libcommons-parent-java{a} libcoordgen-dev{a} libcoordgen3{a} libcryptsetup12{a} libcups2{a} libcurl4{a} libdatrie1{a} libdav1d6{a} libdbus-1-3{a} libdconf1{a} libde265-0{a} libdebhelper-perl{a} libdeflate0{a} libdevmapper1.02.1{a} libdrm-amdgpu1{a} libdrm-common{a} libdrm-intel1{a} libdrm-nouveau2{a} libdrm-radeon1{a} libdrm2{a} libedit2{a} libeigen3-dev{a} libelf1{a} libepoxy0{a} libevent-2.1-7{a} libevent-core-2.1-7{a} libevent-dev{a} libevent-extra-2.1-7{a} libevent-openssl-2.1-7{a} libevent-pthreads-2.1-7{a} libexpat1{a} libexpat1-dev{a} libfabric1{a} libfdisk1{a} libffi-dev{a} libfido2-1{a} libfile-stripnondeterminism-perl{a} libfontbox-java{a} libfontconfig-dev{a} libfontconfig1{a} libfontenc1{a} libfreetype-dev{a} libfreetype6{a} libfribidi0{a} libgav1-1{a} libgd3{a} libgdk-pixbuf-2.0-0{a} libgdk-pixbuf2.0-common{a} libgfortran-12-dev{a} libgfortran5{a} libgl-dev{a} libgl1{a} libgl1-mesa-dri{a} libglapi-mesa{a} libglib2.0-0{a} libglib2.0-bin{a} libglib2.0-data{a} libglib2.0-dev{a} libglib2.0-dev-bin{a} libglu1-mesa{a} libglu1-mesa-dev{a} libglvnd0{a} libglx-dev{a} libglx-mesa0{a} libglx0{a} libgraphite2-3{a} libgs-common{a} libgs10{a} libgs10-common{a} libgtk-3-0{a} libgtk-3-common{a} libgts-0.7-5{a} libgvc6{a} libgvpr2{a} libharfbuzz0b{a} libheif1{a} libhwloc-dev{a} libhwloc-plugins{a} libhwloc15{a} libibverbs-dev{a} libibverbs1{a} libice-dev{a} libice6{a} libicu-dev{a} libicu72{a} libidn12{a} libijs-0.35{a} libinchi-dev{a} libinchi1{a} libip4tc2{a} libjbig0{a} libjbig2dec0{a} libjpeg62-turbo{a} libjs-jquery{a} libjs-jquery-ui{a} libjs-sphinxdoc{a} libjs-underscore{a} libjson-c5{a} libjsoncpp25{a} libkmod2{a} libkpathsea6{a} liblab-gamut1{a} liblcms2-2{a} libldap-2.5-0{a} liblerc4{a} libllvm14{a} libllvm15{a} libltdl-dev{a} libltdl7{a} liblzo2-2{a} libmaeparser-dev{a} libmaeparser1{a} libmagic-mgc{a} libmagic1{a} libmount-dev{a} libmunge2{a} libnghttp2-14{a} libnl-3-200{a} libnl-3-dev{a} libnl-route-3-200{a} libnl-route-3-dev{a} libnotify4{a} libnuma-dev{a} libnuma1{a} libopengl-dev{a} libopengl0{a} libopenjp2-7{a} libopenmpi-dev{a} libopenmpi3{a} libpam-systemd{a} libpango-1.0-0{a} libpangocairo-1.0-0{a} libpangoft2-1.0-0{a} libpaper-utils{a} libpaper1{a} libpathplan4{a} libpciaccess0{a} libpcre2-16-0{a} libpcre2-32-0{a} libpcre2-dev{a} libpcre2-posix3{a} libpdfbox-java{a} libperl-dev{a} libpipeline1{a} libpixman-1-0{a} libpixman-1-dev{a} libpkgconf3{a} libpmix-dev{a} libpmix2{a} libpng-dev{a} libpng16-16{a} libproc2-0{a} libpsl5{a} libpsm-infinipath1{a} libptexenc1{a} libpthread-stubs0-dev{a} libpython3-dev{a} libpython3-stdlib{a} libpython3.11{a} libpython3.11-dev{a} libpython3.11-minimal{a} libpython3.11-stdlib{a} librav1e0{a} librdmacm1{a} libreadline8{a} librhash0{a} librtmp1{a} libsasl2-2{a} libsasl2-modules-db{a} libselinux1-dev{a} libsensors-config{a} libsensors5{a} libsepol-dev{a} libsm-dev{a} libsm6{a} libssh2-1{a} libsub-override-perl{a} libsynctex2{a} libsystemd-shared{a} libteckit0{a} libtexlua53-5{a} libthai-data{a} libthai0{a} libtiff6{a} libtool{a} libuchardet0{a} libuv1{a} libwayland-client0{a} libwayland-cursor0{a} libwayland-egl1{a} libwebp7{a} libwxbase3.2-1{a} libwxgtk-gl3.2-1{a} libwxgtk3.2-1{a} libwxgtk3.2-dev{a} libx11-6{a} libx11-data{a} libx11-dev{a} libx11-xcb1{a} libx265-199{a} libxau-dev{a} libxau6{a} libxaw7{a} libxcb-dri2-0{a} libxcb-dri3-0{a} libxcb-glx0{a} libxcb-present0{a} libxcb-randr0{a} libxcb-render0{a} libxcb-render0-dev{a} libxcb-shm0{a} libxcb-shm0-dev{a} libxcb-sync1{a} libxcb-xfixes0{a} libxcb1{a} libxcb1-dev{a} libxcomposite1{a} libxcursor1{a} libxdamage1{a} libxdmcp-dev{a} libxdmcp6{a} libxext-dev{a} libxext6{a} libxfixes3{a} libxi6{a} libxinerama1{a} libxkbcommon0{a} libxml2{a} libxml2-dev{a} libxmu6{a} libxnvctrl0{a} libxpm4{a} libxrandr2{a} libxrender-dev{a} libxrender1{a} libxshmfence1{a} libxt6{a} libxtst6{a} libxxf86vm1{a} libyuv0{a} libz3-4{a} libzzip-0-13{a} m4{a} man-db{a} media-types{a} mpi-default-bin{a} mpi-default-dev{a} ocl-icd-libopencl1{a} openmpi-bin{a} openmpi-common{a} openssh-client{a} pkg-config{a} pkgconf{a} pkgconf-bin{a} po-debconf{a} poppler-data{a} preview-latex-style{a} procps{a} python3{a} python3-all{a} python3-dev{a} python3-distutils{a} python3-lib2to3{a} python3-minimal{a} python3-pkg-resources{a} python3-setuptools{a} python3.11{a} python3.11-dev{a} python3.11-minimal{a} rapidjson-dev{a} readline-common{a} sensible-utils{a} shared-mime-info{a} swig{a} swig4.0{a} systemd{a} systemd-sysv{a} t1utils{a} tex-common{a} texlive-base{a} texlive-binaries{a} texlive-latex-base{a} texlive-latex-extra{a} texlive-latex-recommended{a} texlive-pictures{a} ucf{a} uuid-dev{a} wx-common{a} wx3.2-headers{a} x11-common{a} x11proto-core-dev{a} x11proto-dev{a} xdg-utils{a} xfonts-encodings{a} xfonts-utils{a} xkb-data{a} xorg-sgml-doctools{a} xtrans-dev{a} zlib1g-dev{a}
The following packages are RECOMMENDED but will NOT be installed:
at-spi2-core ca-certificates chrony curl default-jre dvisvgm fonts-droid-fallback fonts-liberation2 javascript-common libarchive-cpio-perl libcoarrays-openmpi-dev libfile-mimeinfo-perl libgdk-pixbuf2.0-bin libgtk-3-bin libgts-bin libldap-common libmail-sendmail-perl libnet-dbus-perl libnss-systemd libpng-tools librsvg2-common libsasl2-modules libspreadsheet-parseexcel-perl libx11-protocol-perl lmodern lynx ntpsec openntpd psmisc publicsuffix ruby systemd-timesyncd texlive-fonts-recommended texlive-plain-generic tk wget x11-utils x11-xserver-utils xauth xdg-user-dirs zip
0 packages upgraded, 464 newly installed, 0 to remove and 0 not upgraded.
Need to get 375 MB of archives. After unpacking 1676 MB will be used.
Writing extended state information...
Get: 1 http://deb.debian.org/debian bookworm/main i386 libargon2-1 i386 0~20171227-0.3+deb12u1 [22.4 kB]
Get: 2 http://deb.debian.org/debian bookworm/main i386 dmsetup i386 2:1.02.185-2 [77.2 kB]
Get: 3 http://deb.debian.org/debian bookworm/main i386 libdevmapper1.02.1 i386 2:1.02.185-2 [129 kB]
Get: 4 http://deb.debian.org/debian bookworm/main i386 libjson-c5 i386 0.16-2 [46.4 kB]
Get: 5 http://deb.debian.org/debian bookworm/main i386 libcryptsetup12 i386 2:2.6.1-4~deb12u1 [256 kB]
Get: 6 http://deb.debian.org/debian bookworm/main i386 libfdisk1 i386 2.38.1-5+b1 [212 kB]
Get: 7 http://deb.debian.org/debian bookworm/main i386 libkmod2 i386 30+20221128-1 [62.8 kB]
Get: 8 http://deb.debian.org/debian bookworm/main i386 libapparmor1 i386 3.0.8-3 [42.2 kB]
Get: 9 http://deb.debian.org/debian bookworm/main i386 libip4tc2 i386 1.8.9-2 [19.8 kB]
Get: 10 http://deb.debian.org/debian bookworm/main i386 libsystemd-shared i386 252.19-1~deb12u1 [1758 kB]
Get: 11 http://deb.debian.org/debian bookworm/main i386 systemd i386 252.19-1~deb12u1 [3035 kB]
Get: 12 http://deb.debian.org/debian bookworm/main i386 systemd-sysv i386 252.19-1~deb12u1 [41.8 kB]
Get: 13 http://deb.debian.org/debian bookworm/main i386 libdbus-1-3 i386 1.14.10-1~deb12u1 [215 kB]
Get: 14 http://deb.debian.org/debian bookworm/main i386 dbus-bin i386 1.14.10-1~deb12u1 [106 kB]
Get: 15 http://deb.debian.org/debian bookworm/main i386 dbus-session-bus-common all 1.14.10-1~deb12u1 [78.2 kB]
Get: 16 http://deb.debian.org/debian bookworm/main i386 libexpat1 i386 2.5.0-1 [103 kB]
Get: 17 http://deb.debian.org/debian bookworm/main i386 dbus-daemon i386 1.14.10-1~deb12u1 [194 kB]
Get: 18 http://deb.debian.org/debian bookworm/main i386 dbus-system-bus-common all 1.14.10-1~deb12u1 [79.3 kB]
Get: 19 http://deb.debian.org/debian bookworm/main i386 dbus i386 1.14.10-1~deb12u1 [99.5 kB]
Get: 20 http://deb.debian.org/debian bookworm/main i386 poppler-data all 0.4.12-1 [1601 kB]
Get: 21 http://deb.debian.org/debian bookworm/main i386 libpython3.11-minimal i386 3.11.2-6 [813 kB]
Get: 22 http://deb.debian.org/debian bookworm/main i386 python3.11-minimal i386 3.11.2-6 [2130 kB]
Get: 23 http://deb.debian.org/debian bookworm/main i386 python3-minimal i386 3.11.2-1+b1 [26.3 kB]
Get: 24 http://deb.debian.org/debian bookworm/main i386 media-types all 10.0.0 [26.1 kB]
Get: 25 http://deb.debian.org/debian bookworm/main i386 readline-common all 8.2-1.3 [69.0 kB]
Get: 26 http://deb.debian.org/debian bookworm/main i386 libreadline8 i386 8.2-1.3 [171 kB]
Get: 27 http://deb.debian.org/debian bookworm/main i386 libpython3.11-stdlib i386 3.11.2-6 [1799 kB]
Get: 28 http://deb.debian.org/debian bookworm/main i386 python3.11 i386 3.11.2-6 [572 kB]
Get: 29 http://deb.debian.org/debian bookworm/main i386 libpython3-stdlib i386 3.11.2-1+b1 [9308 B]
Get: 30 http://deb.debian.org/debian bookworm/main i386 python3 i386 3.11.2-1+b1 [26.3 kB]
Get: 31 http://deb.debian.org/debian bookworm/main i386 libproc2-0 i386 2:4.0.2-3 [63.7 kB]
Get: 32 http://deb.debian.org/debian bookworm/main i386 procps i386 2:4.0.2-3 [706 kB]
Get: 33 http://deb.debian.org/debian bookworm/main i386 sensible-utils all 0.0.17+nmu1 [19.0 kB]
Get: 34 http://deb.debian.org/debian bookworm/main i386 libmagic-mgc i386 1:5.44-3 [305 kB]
Get: 35 http://deb.debian.org/debian bookworm/main i386 libmagic1 i386 1:5.44-3 [114 kB]
Get: 36 http://deb.debian.org/debian bookworm/main i386 file i386 1:5.44-3 [42.5 kB]
Get: 37 http://deb.debian.org/debian bookworm/main i386 gettext-base i386 0.21-12 [162 kB]
Get: 38 http://deb.debian.org/debian bookworm/main i386 libuchardet0 i386 0.0.7-1 [67.9 kB]
Get: 39 http://deb.debian.org/debian bookworm/main i386 groff-base i386 1.22.4-10 [932 kB]
Get: 40 http://deb.debian.org/debian bookworm/main i386 libpam-systemd i386 252.19-1~deb12u1 [233 kB]
Get: 41 http://deb.debian.org/debian bookworm/main i386 bsdextrautils i386 2.38.1-5+b1 [90.3 kB]
Get: 42 http://deb.debian.org/debian bookworm/main i386 libpipeline1 i386 1.5.7-1 [40.0 kB]
Get: 43 http://deb.debian.org/debian bookworm/main i386 man-db i386 2.11.2-2 [1397 kB]
Get: 44 http://deb.debian.org/debian bookworm/main i386 libbsd0 i386 0.11.7-2 [121 kB]
Get: 45 http://deb.debian.org/debian bookworm/main i386 libedit2 i386 3.1-20221030-2 [97.2 kB]
Get: 46 http://deb.debian.org/debian bookworm/main i386 libcbor0.8 i386 0.8.0-2+b1 [29.8 kB]
Get: 47 http://deb.debian.org/debian bookworm/main i386 libfido2-1 i386 1.12.0-2+b1 [87.0 kB]
Get: 48 http://deb.debian.org/debian bookworm/main i386 openssh-client i386 1:9.2p1-2+deb12u1 [1005 kB]
Get: 49 http://deb.debian.org/debian bookworm/main i386 ucf all 3.0043+nmu1 [55.2 kB]
Get: 50 http://deb.debian.org/debian bookworm/main i386 hicolor-icon-theme all 0.17-2 [11.4 kB]
Get: 51 http://deb.debian.org/debian bookworm/main i386 libgdk-pixbuf2.0-common all 2.42.10+dfsg-1 [306 kB]
Get: 52 http://deb.debian.org/debian bookworm/main i386 libglib2.0-0 i386 2.74.6-2 [1467 kB]
Get: 53 http://deb.debian.org/debian bookworm/main i386 libicu72 i386 72.1-3 [9541 kB]
Get: 54 http://deb.debian.org/debian bookworm/main i386 libxml2 i386 2.9.14+dfsg-1.3~deb12u1 [720 kB]
Get: 55 http://deb.debian.org/debian bookworm/main i386 shared-mime-info i386 2.2-1 [730 kB]
Get: 56 http://deb.debian.org/debian bookworm/main i386 libjpeg62-turbo i386 1:2.1.5-2 [169 kB]
Get: 57 http://deb.debian.org/debian bookworm/main i386 libpng16-16 i386 1.6.39-2 [283 kB]
Get: 58 http://deb.debian.org/debian bookworm/main i386 libdeflate0 i386 1.14-1 [57.5 kB]
Get: 59 http://deb.debian.org/debian bookworm/main i386 libjbig0 i386 2.1-6.1 [31.6 kB]
Get: 60 http://deb.debian.org/debian bookworm/main i386 liblerc4 i386 4.0.0+ds-2 [181 kB]
Get: 61 http://deb.debian.org/debian bookworm/main i386 libwebp7 i386 1.2.4-0.2+deb12u1 [294 kB]
Get: 62 http://deb.debian.org/debian bookworm/main i386 libtiff6 i386 4.5.0-6+deb12u1 [332 kB]
Get: 63 http://deb.debian.org/debian bookworm/main i386 libgdk-pixbuf-2.0-0 i386 2.42.10+dfsg-1+b1 [147 kB]
Get: 64 http://deb.debian.org/debian bookworm/main i386 gtk-update-icon-cache i386 3.24.38-2~deb12u1 [44.6 kB]
Get: 65 http://deb.debian.org/debian bookworm/main i386 adwaita-icon-theme all 43-1 [5124 kB]
Get: 66 http://deb.debian.org/debian bookworm/main i386 at-spi2-common all 2.46.0-5 [162 kB]
Get: 67 http://deb.debian.org/debian bookworm/main i386 m4 i386 1.4.19-3 [294 kB]
Get: 68 http://deb.debian.org/debian bookworm/main i386 autoconf all 2.71-3 [332 kB]
Get: 69 http://deb.debian.org/debian bookworm/main i386 autotools-dev all 20220109.1 [51.6 kB]
Get: 70 http://deb.debian.org/debian bookworm/main i386 automake all 1:1.16.5-1.3 [823 kB]
Get: 71 http://deb.debian.org/debian bookworm/main i386 autopoint all 0.21-12 [495 kB]
Get: 72 http://deb.debian.org/debian bookworm/main i386 libarchive13 i386 3.6.2-1 [385 kB]
Get: 73 http://deb.debian.org/debian bookworm/main i386 libbrotli1 i386 1.0.9-2+b6 [275 kB]
Get: 74 http://deb.debian.org/debian bookworm/main i386 libsasl2-modules-db i386 2.1.28+dfsg-10 [21.4 kB]
Get: 75 http://deb.debian.org/debian bookworm/main i386 libsasl2-2 i386 2.1.28+dfsg-10 [62.7 kB]
Get: 76 http://deb.debian.org/debian bookworm/main i386 libldap-2.5-0 i386 2.5.13+dfsg-5 [196 kB]
Get: 77 http://deb.debian.org/debian bookworm/main i386 libnghttp2-14 i386 1.52.0-1+deb12u1 [80.7 kB]
Get: 78 http://deb.debian.org/debian bookworm/main i386 libpsl5 i386 0.21.2-1 [59.3 kB]
Get: 79 http://deb.debian.org/debian bookworm/main i386 librtmp1 i386 2.4+20151223.gitfa8646d.1-2+b2 [64.3 kB]
Get: 80 http://deb.debian.org/debian bookworm/main i386 libssh2-1 i386 1.10.0-3+b1 [187 kB]
Get: 81 http://deb.debian.org/debian bookworm/main i386 libcurl4 i386 7.88.1-10+deb12u4 [424 kB]
Get: 82 http://deb.debian.org/debian bookworm/main i386 libjsoncpp25 i386 1.9.5-4 [86.2 kB]
Get: 83 http://deb.debian.org/debian bookworm/main i386 librhash0 i386 1.4.3-3 [149 kB]
Get: 84 http://deb.debian.org/debian bookworm/main i386 libuv1 i386 1.44.2-1 [147 kB]
Get: 85 http://deb.debian.org/debian bookworm/main i386 cmake-data all 3.25.1-1 [2026 kB]
Get: 86 http://deb.debian.org/debian bookworm/main i386 cmake i386 3.25.1-1 [9767 kB]
Get: 87 http://deb.debian.org/debian bookworm/main i386 dbus-user-session i386 1.14.10-1~deb12u1 [78.1 kB]
Get: 88 http://deb.debian.org/debian bookworm/main i386 libdconf1 i386 0.40.0-4 [42.9 kB]
Get: 89 http://deb.debian.org/debian bookworm/main i386 dconf-service i386 0.40.0-4 [34.3 kB]
Get: 90 http://deb.debian.org/debian bookworm/main i386 dconf-gsettings-backend i386 0.40.0-4 [29.8 kB]
Get: 91 http://deb.debian.org/debian bookworm/main i386 libdebhelper-perl all 13.11.4 [81.2 kB]
Get: 92 http://deb.debian.org/debian bookworm/main i386 libtool all 2.4.7-5 [517 kB]
Get: 93 http://deb.debian.org/debian bookworm/main i386 dh-autoreconf all 20 [17.1 kB]
Get: 94 http://deb.debian.org/debian bookworm/main i386 libarchive-zip-perl all 1.68-1 [104 kB]
Get: 95 http://deb.debian.org/debian bookworm/main i386 libsub-override-perl all 0.09-4 [9304 B]
Get: 96 http://deb.debian.org/debian bookworm/main i386 libfile-stripnondeterminism-perl all 1.13.1-1 [19.4 kB]
Get: 97 http://deb.debian.org/debian bookworm/main i386 dh-strip-nondeterminism all 1.13.1-1 [8620 B]
Get: 98 http://deb.debian.org/debian bookworm/main i386 libelf1 i386 0.188-2.1 [179 kB]
Get: 99 http://deb.debian.org/debian bookworm/main i386 dwz i386 0.15-1 [118 kB]
Get: 100 http://deb.debian.org/debian bookworm/main i386 gettext i386 0.21-12 [1311 kB]
Get: 101 http://deb.debian.org/debian bookworm/main i386 intltool-debian all 0.35.0+20060710.6 [22.9 kB]
Get: 102 http://deb.debian.org/debian bookworm/main i386 po-debconf all 1.0.21+nmu1 [248 kB]
Get: 103 http://deb.debian.org/debian bookworm/main i386 debhelper all 13.11.4 [942 kB]
Get: 104 http://deb.debian.org/debian bookworm/main i386 python3-lib2to3 all 3.11.2-3 [76.3 kB]
Get: 105 http://deb.debian.org/debian bookworm/main i386 python3-distutils all 3.11.2-3 [131 kB]
Get: 106 http://deb.debian.org/debian bookworm/main i386 dh-python all 5.20230130+deb12u1 [104 kB]
Get: 107 http://deb.debian.org/debian bookworm/main i386 libz3-4 i386 4.8.12-3.1 [7853 kB]
Get: 108 http://deb.debian.org/debian bookworm/main i386 libllvm14 i386 1:14.0.6-12 [25.0 MB]
Get: 109 http://deb.debian.org/debian bookworm/main i386 libclang-cpp14 i386 1:14.0.6-12 [12.7 MB]
Get: 110 http://deb.debian.org/debian bookworm/main i386 libclang1-14 i386 1:14.0.6-12 [7086 kB]
Get: 111 http://deb.debian.org/debian bookworm/main i386 doxygen i386 1.9.4-4 [4836 kB]
Get: 112 http://deb.debian.org/debian bookworm/main i386 libfreetype6 i386 2.12.1+dfsg-5 [410 kB]
Get: 113 http://deb.debian.org/debian bookworm/main i386 libfontenc1 i386 1:1.1.4-1 [24.5 kB]
Get: 114 http://deb.debian.org/debian bookworm/main i386 x11-common all 1:7.7+23 [252 kB]
Get: 115 http://deb.debian.org/debian bookworm/main i386 xfonts-encodings all 1:1.0.4-2.2 [577 kB]
Get: 116 http://deb.debian.org/debian bookworm/main i386 xfonts-utils i386 1:7.7+6 [95.2 kB]
Get: 117 http://deb.debian.org/debian bookworm/main i386 fonts-urw-base35 all 20200910-7 [10.8 MB]
Get: 118 http://deb.debian.org/debian bookworm/main i386 fontconfig-config i386 2.14.1-4 [315 kB]
Get: 119 http://deb.debian.org/debian bookworm/main i386 libfontconfig1 i386 2.14.1-4 [398 kB]
Get: 120 http://deb.debian.org/debian bookworm/main i386 fontconfig i386 2.14.1-4 [450 kB]
Get: 121 http://deb.debian.org/debian bookworm/main i386 fonts-lmodern all 2.005-1 [4540 kB]
Get: 122 http://deb.debian.org/debian bookworm/main i386 libgfortran5 i386 12.2.0-14 [698 kB]
Get: 123 http://deb.debian.org/debian bookworm/main i386 libgfortran-12-dev i386 12.2.0-14 [761 kB]
Get: 124 http://deb.debian.org/debian bookworm/main i386 gfortran-12 i386 12.2.0-14 [10.5 MB]
Get: 125 http://deb.debian.org/debian bookworm/main i386 libgs-common all 10.0.0~dfsg-11+deb12u2 [148 kB]
Get: 126 http://deb.debian.org/debian bookworm/main i386 libgs10-common all 10.0.0~dfsg-11+deb12u2 [586 kB]
Get: 127 http://deb.debian.org/debian bookworm/main i386 libavahi-common-data i386 0.8-10 [107 kB]
Get: 128 http://deb.debian.org/debian bookworm/main i386 libavahi-common3 i386 0.8-10 [43.5 kB]
Get: 129 http://deb.debian.org/debian bookworm/main i386 libavahi-client3 i386 0.8-10 [47.6 kB]
Get: 130 http://deb.debian.org/debian bookworm/main i386 libcups2 i386 2.4.2-3+deb12u5 [262 kB]
Get: 131 http://deb.debian.org/debian bookworm/main i386 libidn12 i386 1.41-1 [85.3 kB]
Get: 132 http://deb.debian.org/debian bookworm/main i386 libijs-0.35 i386 0.35-15 [16.9 kB]
Get: 133 http://deb.debian.org/debian bookworm/main i386 libjbig2dec0 i386 0.19-3 [70.0 kB]
Get: 134 http://deb.debian.org/debian bookworm/main i386 liblcms2-2 i386 2.14-2 [165 kB]
Get: 135 http://deb.debian.org/debian bookworm/main i386 libopenjp2-7 i386 2.5.0-2 [196 kB]
Get: 136 http://deb.debian.org/debian bookworm/main i386 libpaper1 i386 1.1.29 [12.7 kB]
Get: 137 http://deb.debian.org/debian bookworm/main i386 libxau6 i386 1:1.0.9-1 [20.0 kB]
Get: 138 http://deb.debian.org/debian bookworm/main i386 libxdmcp6 i386 1:1.1.2-3 [26.7 kB]
Get: 139 http://deb.debian.org/debian bookworm/main i386 libxcb1 i386 1.15-1 [148 kB]
Get: 140 http://deb.debian.org/debian bookworm/main i386 libx11-data all 2:1.8.4-2+deb12u2 [292 kB]
Get: 141 http://deb.debian.org/debian bookworm/main i386 libx11-6 i386 2:1.8.4-2+deb12u2 [782 kB]
Get: 142 http://deb.debian.org/debian bookworm/main i386 libice6 i386 2:1.0.10-1 [60.8 kB]
Get: 143 http://deb.debian.org/debian bookworm/main i386 libsm6 i386 2:1.2.3-1 [35.7 kB]
Get: 144 http://deb.debian.org/debian bookworm/main i386 libxt6 i386 1:1.2.1-1.1 [192 kB]
Get: 145 http://deb.debian.org/debian bookworm/main i386 libgs10 i386 10.0.0~dfsg-11+deb12u2 [2607 kB]
Get: 146 http://deb.debian.org/debian bookworm/main i386 ghostscript i386 10.0.0~dfsg-11+deb12u2 [56.9 kB]
Get: 147 http://deb.debian.org/debian bookworm/main i386 libcdt5 i386 2.42.2-7+b3 [40.5 kB]
Get: 148 http://deb.debian.org/debian bookworm/main i386 libcgraph6 i386 2.42.2-7+b3 [67.2 kB]
Get: 149 http://deb.debian.org/debian bookworm/main i386 libaom3 i386 3.6.0-1 [1895 kB]
Get: 150 http://deb.debian.org/debian bookworm/main i386 libdav1d6 i386 1.0.0-2 [316 kB]
Get: 151 http://deb.debian.org/debian bookworm/main i386 libabsl20220623 i386 20220623.1-1 [444 kB]
Get: 152 http://deb.debian.org/debian bookworm/main i386 libgav1-1 i386 0.18.0-1+b1 [307 kB]
Get: 153 http://deb.debian.org/debian bookworm/main i386 librav1e0 i386 0.5.1-6 [615 kB]
Get: 154 http://deb.debian.org/debian bookworm/main i386 libyuv0 i386 0.0~git20230123.b2528b0-1 [108 kB]
Get: 155 http://deb.debian.org/debian bookworm/main i386 libavif15 i386 0.11.1-1 [101 kB]
Get: 156 http://deb.debian.org/debian bookworm/main i386 libde265-0 i386 1.0.11-1+deb12u1 [193 kB]
Get: 157 http://deb.debian.org/debian bookworm/main i386 libnuma1 i386 2.0.16-1 [22.7 kB]
Get: 158 http://deb.debian.org/debian bookworm/main i386 libx265-199 i386 3.5-2+b1 [687 kB]
Get: 159 http://deb.debian.org/debian bookworm/main i386 libheif1 i386 1.15.1-1 [230 kB]
Get: 160 http://deb.debian.org/debian bookworm/main i386 libxpm4 i386 1:3.5.12-1.1+deb12u1 [50.4 kB]
Get: 161 http://deb.debian.org/debian bookworm/main i386 libgd3 i386 2.3.3-9 [129 kB]
Get: 162 http://deb.debian.org/debian bookworm/main i386 libgts-0.7-5 i386 0.7.6+darcs121130-5+b1 [162 kB]
Get: 163 http://deb.debian.org/debian bookworm/main i386 libpixman-1-0 i386 0.42.2-1 [548 kB]
Get: 164 http://deb.debian.org/debian bookworm/main i386 libxcb-render0 i386 1.15-1 [116 kB]
Get: 165 http://deb.debian.org/debian bookworm/main i386 libxcb-shm0 i386 1.15-1 [106 kB]
Get: 166 http://deb.debian.org/debian bookworm/main i386 libxext6 i386 2:1.3.4-1+b1 [55.3 kB]
Get: 167 http://deb.debian.org/debian bookworm/main i386 libxrender1 i386 1:0.9.10-1.1 [34.1 kB]
Get: 168 http://deb.debian.org/debian bookworm/main i386 libcairo2 i386 1.16.0-7 [627 kB]
Get: 169 http://deb.debian.org/debian bookworm/main i386 libltdl7 i386 2.4.7-5 [394 kB]
Get: 170 http://deb.debian.org/debian bookworm/main i386 libfribidi0 i386 1.0.8-2.1 [65.6 kB]
Get: 171 http://deb.debian.org/debian bookworm/main i386 libgraphite2-3 i386 1.3.14-1 [84.0 kB]
Get: 172 http://deb.debian.org/debian bookworm/main i386 libharfbuzz0b i386 6.0.0+dfsg-3 [1966 kB]
Get: 173 http://deb.debian.org/debian bookworm/main i386 libthai-data all 0.1.29-1 [176 kB]
Get: 174 http://deb.debian.org/debian bookworm/main i386 libdatrie1 i386 0.2.13-2+b1 [45.0 kB]
Get: 175 http://deb.debian.org/debian bookworm/main i386 libthai0 i386 0.1.29-1 [58.6 kB]
Get: 176 http://deb.debian.org/debian bookworm/main i386 libpango-1.0-0 i386 1.50.12+ds-1 [220 kB]
Get: 177 http://deb.debian.org/debian bookworm/main i386 libpangoft2-1.0-0 i386 1.50.12+ds-1 [50.5 kB]
Get: 178 http://deb.debian.org/debian bookworm/main i386 libpangocairo-1.0-0 i386 1.50.12+ds-1 [35.4 kB]
Get: 179 http://deb.debian.org/debian bookworm/main i386 libpathplan4 i386 2.42.2-7+b3 [42.3 kB]
Get: 180 http://deb.debian.org/debian bookworm/main i386 libgvc6 i386 2.42.2-7+b3 [711 kB]
Get: 181 http://deb.debian.org/debian bookworm/main i386 libgvpr2 i386 2.42.2-7+b3 [197 kB]
Get: 182 http://deb.debian.org/debian bookworm/main i386 liblab-gamut1 i386 2.42.2-7+b3 [197 kB]
Get: 183 http://deb.debian.org/debian bookworm/main i386 libxmu6 i386 2:1.1.3-3 [62.5 kB]
Get: 184 http://deb.debian.org/debian bookworm/main i386 libxaw7 i386 2:1.0.14-1 [209 kB]
Get: 185 http://deb.debian.org/debian bookworm/main i386 graphviz i386 2.42.2-7+b3 [573 kB]
Get: 186 http://deb.debian.org/debian bookworm/main i386 libnl-3-200 i386 3.7.0-0.2+b1 [66.2 kB]
Get: 187 http://deb.debian.org/debian bookworm/main i386 libnl-route-3-200 i386 3.7.0-0.2+b1 [196 kB]
Get: 188 http://deb.debian.org/debian bookworm/main i386 libibverbs1 i386 44.0-2 [65.8 kB]
Get: 189 http://deb.debian.org/debian bookworm/main i386 ibverbs-providers i386 44.0-2 [368 kB]
Get: 190 http://deb.debian.org/debian bookworm/main i386 icu-devtools i386 72.1-3 [214 kB]
Get: 191 http://deb.debian.org/debian bookworm/main i386 libapache-pom-java all 29-2 [5276 B]
Get: 192 http://deb.debian.org/debian bookworm/main i386 libatk1.0-0 i386 2.46.0-5 [49.4 kB]
Get: 193 http://deb.debian.org/debian bookworm/main i386 libxi6 i386 2:1.8-1+b1 [86.2 kB]
Get: 194 http://deb.debian.org/debian bookworm/main i386 libatspi2.0-0 i386 2.46.0-5 [79.1 kB]
Get: 195 http://deb.debian.org/debian bookworm/main i386 libatk-bridge2.0-0 i386 2.46.0-5 [69.8 kB]
Get: 196 http://deb.debian.org/debian bookworm/main i386 uuid-dev i386 2.38.1-5+b1 [40.2 kB]
Get: 197 http://deb.debian.org/debian bookworm/main i386 libblkid-dev i386 2.38.1-5+b1 [202 kB]
Get: 198 http://deb.debian.org/debian bookworm/main i386 libboost1.74-dev i386 1.74.0+ds1-21 [9508 kB]
Get: 199 http://deb.debian.org/debian bookworm/main i386 libboost-dev i386 1.74.0.3 [4548 B]
Get: 200 http://deb.debian.org/debian bookworm/main i386 libboost1.74-tools-dev i386 1.74.0+ds1-21 [1510 kB]
Get: 201 http://deb.debian.org/debian bookworm/main i386 libboost-tools-dev i386 1.74.0.3 [4508 B]
Get: 202 http://deb.debian.org/debian bookworm/main i386 libboost-atomic1.74.0 i386 1.74.0+ds1-21 [221 kB]
Get: 203 http://deb.debian.org/debian bookworm/main i386 libboost-atomic1.74-dev i386 1.74.0+ds1-21 [222 kB]
Get: 204 http://deb.debian.org/debian bookworm/main i386 libboost-atomic-dev i386 1.74.0.3 [4644 B]
Get: 205 http://deb.debian.org/debian bookworm/main i386 libboost-chrono1.74.0 i386 1.74.0+ds1-21 [230 kB]
Get: 206 http://deb.debian.org/debian bookworm/main i386 libboost-chrono1.74-dev i386 1.74.0+ds1-21 [237 kB]
Get: 207 http://deb.debian.org/debian bookworm/main i386 libboost-chrono-dev i386 1.74.0.3 [4956 B]
Get: 208 http://deb.debian.org/debian bookworm/main i386 libboost-container1.74.0 i386 1.74.0+ds1-21 [247 kB]
Get: 209 http://deb.debian.org/debian bookworm/main i386 libboost-container1.74-dev i386 1.74.0+ds1-21 [252 kB]
Get: 210 http://deb.debian.org/debian bookworm/main i386 libboost-container-dev i386 1.74.0.3 [4812 B]
Get: 211 http://deb.debian.org/debian bookworm/main i386 libboost-date-time1.74.0 i386 1.74.0+ds1-21 [218 kB]
Get: 212 http://deb.debian.org/debian bookworm/main i386 libboost-serialization1.74.0 i386 1.74.0+ds1-21 [325 kB]
Get: 213 http://deb.debian.org/debian bookworm/main i386 libboost-serialization1.74-dev i386 1.74.0+ds1-21 [368 kB]
Get: 214 http://deb.debian.org/debian bookworm/main i386 libboost-date-time1.74-dev i386 1.74.0+ds1-21 [226 kB]
Get: 215 http://deb.debian.org/debian bookworm/main i386 libboost-system1.74.0 i386 1.74.0+ds1-21 [218 kB]
Get: 216 http://deb.debian.org/debian bookworm/main i386 libboost-system1.74-dev i386 1.74.0+ds1-21 [219 kB]
Get: 217 http://deb.debian.org/debian bookworm/main i386 libboost-thread1.74.0 i386 1.74.0+ds1-21 [259 kB]
Get: 218 http://deb.debian.org/debian bookworm/main i386 libboost-thread1.74-dev i386 1.74.0+ds1-21 [270 kB]
Get: 219 http://deb.debian.org/debian bookworm/main i386 libboost-context1.74.0 i386 1.74.0+ds1-21 [219 kB]
Get: 220 http://deb.debian.org/debian bookworm/main i386 libboost-context1.74-dev i386 1.74.0+ds1-21 [221 kB]
Get: 221 http://deb.debian.org/debian bookworm/main i386 libboost-context-dev i386 1.74.0.3 [4540 B]
Get: 222 http://deb.debian.org/debian bookworm/main i386 libboost-coroutine1.74.0 i386 1.74.0+ds1-21 [235 kB]
Get: 223 http://deb.debian.org/debian bookworm/main i386 libboost-coroutine1.74-dev i386 1.74.0+ds1-21 [243 kB]
Get: 224 http://deb.debian.org/debian bookworm/main i386 libboost-coroutine-dev i386 1.74.0.3 [4612 B]
Get: 225 http://deb.debian.org/debian bookworm/main i386 libboost-date-time-dev i386 1.74.0.3 [4332 B]
Get: 226 http://deb.debian.org/debian bookworm/main i386 libboost-exception1.74-dev i386 1.74.0+ds1-21 [217 kB]
Get: 227 http://deb.debian.org/debian bookworm/main i386 libboost-exception-dev i386 1.74.0.3 [4320 B]
Get: 228 http://deb.debian.org/debian bookworm/main i386 libboost-filesystem1.74.0 i386 1.74.0+ds1-21 [264 kB]
Get: 229 http://deb.debian.org/debian bookworm/main i386 libboost-filesystem1.74-dev i386 1.74.0+ds1-21 [286 kB]
Get: 230 http://deb.debian.org/debian bookworm/main i386 libboost-fiber1.74.0 i386 1.74.0+ds1-21 [243 kB]
Get: 231 http://deb.debian.org/debian bookworm/main i386 libboost-fiber1.74-dev i386 1.74.0+ds1-21 [254 kB]
Get: 232 http://deb.debian.org/debian bookworm/main i386 libboost-fiber-dev i386 1.74.0.3 [4764 B]
Get: 233 http://deb.debian.org/debian bookworm/main i386 libboost-filesystem-dev i386 1.74.0.3 [4368 B]
Get: 234 http://deb.debian.org/debian bookworm/main i386 libboost-regex1.74.0 i386 1.74.0+ds1-21 [509 kB]
Get: 235 http://deb.debian.org/debian bookworm/main i386 libboost-graph1.74.0 i386 1.74.0+ds1-21 [307 kB]
Get: 236 http://deb.debian.org/debian bookworm/main i386 libicu-dev i386 72.1-3 [10.6 MB]
Get: 237 http://deb.debian.org/debian bookworm/main i386 libboost-regex1.74-dev i386 1.74.0+ds1-21 [585 kB]
Get: 238 http://deb.debian.org/debian bookworm/main i386 libboost-test1.74.0 i386 1.74.0+ds1-21 [461 kB]
Get: 239 http://deb.debian.org/debian bookworm/main i386 libboost-test1.74-dev i386 1.74.0+ds1-21 [539 kB]
Get: 240 http://deb.debian.org/debian bookworm/main i386 libboost-graph1.74-dev i386 1.74.0+ds1-21 [329 kB]
Get: 241 http://deb.debian.org/debian bookworm/main i386 libboost-graph-dev i386 1.74.0.3 [4436 B]
Get: 242 http://deb.debian.org/debian bookworm/main i386 libevent-core-2.1-7 i386 2.1.12-stable-8 [139 kB]
Get: 243 http://deb.debian.org/debian bookworm/main i386 libevent-pthreads-2.1-7 i386 2.1.12-stable-8 [53.7 kB]
Get: 244 http://deb.debian.org/debian bookworm/main i386 libpsm-infinipath1 i386 3.3+20.604758e7-6.2 [177 kB]
Get: 245 http://deb.debian.org/debian bookworm/main i386 librdmacm1 i386 44.0-2 [74.6 kB]
Get: 246 http://deb.debian.org/debian bookworm/main i386 libfabric1 i386 1.17.0-3 [538 kB]
Get: 247 http://deb.debian.org/debian bookworm/main i386 libhwloc15 i386 2.9.0-1 [168 kB]
Get: 248 http://deb.debian.org/debian bookworm/main i386 libmunge2 i386 0.5.15-2 [20.3 kB]
Get: 249 http://deb.debian.org/debian bookworm/main i386 libpciaccess0 i386 0.17-2 [53.4 kB]
Get: 250 http://deb.debian.org/debian bookworm/main i386 libxnvctrl0 i386 525.85.05-3~deb12u1 [13.4 kB]
Get: 251 http://deb.debian.org/debian bookworm/main i386 ocl-icd-libopencl1 i386 2.3.1-1 [45.4 kB]
Get: 252 http://deb.debian.org/debian bookworm/main i386 libhwloc-plugins i386 2.9.0-1 [17.8 kB]
Get: 253 http://deb.debian.org/debian bookworm/main i386 libpmix2 i386 4.2.2-1+deb12u1 [652 kB]
Get: 254 http://deb.debian.org/debian bookworm/main i386 libopenmpi3 i386 4.1.4-3+b1 [2183 kB]
Get: 255 http://deb.debian.org/debian bookworm/main i386 libboost-mpi1.74.0 i386 1.74.0+ds1-21 [260 kB]
Get: 256 http://deb.debian.org/debian bookworm/main i386 libboost-graph-parallel1.74.0 i386 1.74.0+ds1-21 [267 kB]
Get: 257 http://deb.debian.org/debian bookworm/main i386 libboost-graph-parallel1.74-dev i386 1.74.0+ds1-21 [272 kB]
Get: 258 http://deb.debian.org/debian bookworm/main i386 libboost-graph-parallel-dev i386 1.74.0.3 [4460 B]
Get: 259 http://deb.debian.org/debian bookworm/main i386 libboost-iostreams1.74-dev i386 1.74.0+ds1-21 [250 kB]
Get: 260 http://deb.debian.org/debian bookworm/main i386 libboost-iostreams-dev i386 1.74.0.3 [4320 B]
Get: 261 http://deb.debian.org/debian bookworm/main i386 libboost-locale1.74.0 i386 1.74.0+ds1-21 [471 kB]
Get: 262 http://deb.debian.org/debian bookworm/main i386 libboost-locale1.74-dev i386 1.74.0+ds1-21 [584 kB]
Get: 263 http://deb.debian.org/debian bookworm/main i386 libboost-locale-dev i386 1.74.0.3 [4660 B]
Get: 264 http://deb.debian.org/debian bookworm/main i386 libboost-log1.74.0 i386 1.74.0+ds1-21 [625 kB]
Get: 265 http://deb.debian.org/debian bookworm/main i386 libboost-log1.74-dev i386 1.74.0+ds1-21 [823 kB]
Get: 266 http://deb.debian.org/debian bookworm/main i386 libboost-log-dev i386 1.74.0.3 [4536 B]
Get: 267 http://deb.debian.org/debian bookworm/main i386 libboost-math1.74.0 i386 1.74.0+ds1-21 [438 kB]
Get: 268 http://deb.debian.org/debian bookworm/main i386 libboost-math1.74-dev i386 1.74.0+ds1-21 [544 kB]
Get: 269 http://deb.debian.org/debian bookworm/main i386 libboost-math-dev i386 1.74.0.3 [4536 B]
Get: 270 http://deb.debian.org/debian bookworm/main i386 openmpi-common all 4.1.4-3 [167 kB]
Get: 271 http://deb.debian.org/debian bookworm/main i386 libnl-3-dev i386 3.7.0-0.2+b1 [109 kB]
Get: 272 http://deb.debian.org/debian bookworm/main i386 libnl-route-3-dev i386 3.7.0-0.2+b1 [226 kB]
Get: 273 http://deb.debian.org/debian bookworm/main i386 libibverbs-dev i386 44.0-2 [683 kB]
Get: 274 http://deb.debian.org/debian bookworm/main i386 libnuma-dev i386 2.0.16-1 [37.3 kB]
Get: 275 http://deb.debian.org/debian bookworm/main i386 libltdl-dev i386 2.4.7-5 [167 kB]
Get: 276 http://deb.debian.org/debian bookworm/main i386 libhwloc-dev i386 2.9.0-1 [259 kB]
Get: 277 http://deb.debian.org/debian bookworm/main i386 libevent-2.1-7 i386 2.1.12-stable-8 [194 kB]
Get: 278 http://deb.debian.org/debian bookworm/main i386 libevent-extra-2.1-7 i386 2.1.12-stable-8 [112 kB]
Get: 279 http://deb.debian.org/debian bookworm/main i386 libevent-openssl-2.1-7 i386 2.1.12-stable-8 [61.5 kB]
Get: 280 http://deb.debian.org/debian bookworm/main i386 libevent-dev i386 2.1.12-stable-8 [325 kB]
Get: 281 http://deb.debian.org/debian bookworm/main i386 zlib1g-dev i386 1:1.2.13.dfsg-1 [913 kB]
Get: 282 http://deb.debian.org/debian bookworm/main i386 libpmix-dev i386 4.2.2-1+deb12u1 [976 kB]
Get: 283 http://deb.debian.org/debian bookworm/main i386 libjs-jquery all 3.6.1+dfsg+~3.5.14-1 [326 kB]
Get: 284 http://deb.debian.org/debian bookworm/main i386 libjs-jquery-ui all 1.13.2+dfsg-1 [250 kB]
Get: 285 http://deb.debian.org/debian bookworm/main i386 openmpi-bin i386 4.1.4-3+b1 [196 kB]
Get: 286 http://deb.debian.org/debian bookworm/main i386 libopenmpi-dev i386 4.1.4-3+b1 [920 kB]
Get: 287 http://deb.debian.org/debian bookworm/main i386 mpi-default-dev i386 1.14 [5552 B]
Get: 288 http://deb.debian.org/debian bookworm/main i386 libboost-mpi1.74-dev i386 1.74.0+ds1-21 [281 kB]
Get: 289 http://deb.debian.org/debian bookworm/main i386 libboost-mpi-dev i386 1.74.0.3 [4420 B]
Get: 290 http://deb.debian.org/debian bookworm/main i386 libboost-python1.74.0 i386 1.74.0+ds1-21 [295 kB]
Get: 291 http://deb.debian.org/debian bookworm/main i386 mpi-default-bin i386 1.14 [4752 B]
Get: 292 http://deb.debian.org/debian bookworm/main i386 libboost-mpi-python1.74.0 i386 1.74.0+ds1-21 [343 kB]
Get: 293 http://deb.debian.org/debian bookworm/main i386 libboost-mpi-python1.74-dev i386 1.74.0+ds1-21 [225 kB]
Get: 294 http://deb.debian.org/debian bookworm/main i386 libboost-mpi-python-dev i386 1.74.0.3 [4456 B]
Get: 295 http://deb.debian.org/debian bookworm/main i386 libboost-numpy1.74.0 i386 1.74.0+ds1-21 [229 kB]
Get: 296 http://deb.debian.org/debian bookworm/main i386 libboost-numpy1.74-dev i386 1.74.0+ds1-21 [233 kB]
Get: 297 http://deb.debian.org/debian bookworm/main i386 libboost-numpy-dev i386 1.74.0.3 [4376 B]
Get: 298 http://deb.debian.org/debian bookworm/main i386 libboost-program-options1.74.0 i386 1.74.0+ds1-21 [338 kB]
Get: 299 http://deb.debian.org/debian bookworm/main i386 libboost-program-options1.74-dev i386 1.74.0+ds1-21 [369 kB]
Get: 300 http://deb.debian.org/debian bookworm/main i386 libboost-program-options-dev i386 1.74.0.3 [4344 B]
Get: 301 http://deb.debian.org/debian bookworm/main i386 libpython3.11 i386 3.11.2-6 [2013 kB]
Get: 302 http://deb.debian.org/debian bookworm/main i386 libexpat1-dev i386 2.5.0-1 [158 kB]
Get: 303 http://deb.debian.org/debian bookworm/main i386 libpython3.11-dev i386 3.11.2-6 [4906 kB]
Get: 304 http://deb.debian.org/debian bookworm/main i386 libpython3-dev i386 3.11.2-1+b1 [9580 B]
Get: 305 http://deb.debian.org/debian bookworm/main i386 python3.11-dev i386 3.11.2-6 [615 kB]
Get: 306 http://deb.debian.org/debian bookworm/main i386 libjs-underscore all 1.13.4~dfsg+~1.11.4-3 [116 kB]
Get: 307 http://deb.debian.org/debian bookworm/main i386 libjs-sphinxdoc all 5.3.0-4 [130 kB]
Get: 308 http://deb.debian.org/debian bookworm/main i386 python3-dev i386 3.11.2-1+b1 [26.2 kB]
Get: 309 http://deb.debian.org/debian bookworm/main i386 libboost-python1.74-dev i386 1.74.0+ds1-21 [319 kB]
Get: 310 http://deb.debian.org/debian bookworm/main i386 libboost-python-dev i386 1.74.0.3 [4632 B]
Get: 311 http://deb.debian.org/debian bookworm/main i386 libboost-random1.74.0 i386 1.74.0+ds1-21 [228 kB]
Get: 312 http://deb.debian.org/debian bookworm/main i386 libboost-random1.74-dev i386 1.74.0+ds1-21 [230 kB]
Get: 313 http://deb.debian.org/debian bookworm/main i386 libboost-random-dev i386 1.74.0.3 [4336 B]
Get: 314 http://deb.debian.org/debian bookworm/main i386 libboost-regex-dev i386 1.74.0.3 [4596 B]
Get: 315 http://deb.debian.org/debian bookworm/main i386 libboost-serialization-dev i386 1.74.0.3 [4560 B]
Get: 316 http://deb.debian.org/debian bookworm/main i386 libboost-stacktrace1.74.0 i386 1.74.0+ds1-21 [263 kB]
Get: 317 http://deb.debian.org/debian bookworm/main i386 libboost-stacktrace1.74-dev i386 1.74.0+ds1-21 [232 kB]
Get: 318 http://deb.debian.org/debian bookworm/main i386 libboost-stacktrace-dev i386 1.74.0.3 [4332 B]
Get: 319 http://deb.debian.org/debian bookworm/main i386 libboost-system-dev i386 1.74.0.3 [4472 B]
Get: 320 http://deb.debian.org/debian bookworm/main i386 libboost-test-dev i386 1.74.0.3 [4368 B]
Get: 321 http://deb.debian.org/debian bookworm/main i386 libboost-thread-dev i386 1.74.0.3 [4356 B]
Get: 322 http://deb.debian.org/debian bookworm/main i386 libboost-timer1.74.0 i386 1.74.0+ds1-21 [228 kB]
Get: 323 http://deb.debian.org/debian bookworm/main i386 libboost-timer1.74-dev i386 1.74.0+ds1-21 [231 kB]
Get: 324 http://deb.debian.org/debian bookworm/main i386 libboost-timer-dev i386 1.74.0.3 [4456 B]
Get: 325 http://deb.debian.org/debian bookworm/main i386 libboost-type-erasure1.74.0 i386 1.74.0+ds1-21 [234 kB]
Get: 326 http://deb.debian.org/debian bookworm/main i386 libboost-type-erasure1.74-dev i386 1.74.0+ds1-21 [238 kB]
Get: 327 http://deb.debian.org/debian bookworm/main i386 libboost-type-erasure-dev i386 1.74.0.3 [4428 B]
Get: 328 http://deb.debian.org/debian bookworm/main i386 libboost-wave1.74.0 i386 1.74.0+ds1-21 [421 kB]
Get: 329 http://deb.debian.org/debian bookworm/main i386 libboost-wave1.74-dev i386 1.74.0+ds1-21 [486 kB]
Get: 330 http://deb.debian.org/debian bookworm/main i386 libboost-wave-dev i386 1.74.0.3 [4360 B]
Get: 331 http://deb.debian.org/debian bookworm/main i386 libboost-nowide1.74.0 i386 1.74.0+ds1-21 [219 kB]
Get: 332 http://deb.debian.org/debian bookworm/main i386 libboost-nowide1.74-dev i386 1.74.0+ds1-21 [221 kB]
Get: 333 http://deb.debian.org/debian bookworm/main i386 libboost-nowide-dev i386 1.74.0.3 [4392 B]
Get: 334 http://deb.debian.org/debian bookworm/main i386 libboost-all-dev i386 1.74.0.3 [4676 B]
Get: 335 http://deb.debian.org/debian bookworm/main i386 libbrotli-dev i386 1.0.9-2+b6 [287 kB]
Get: 336 http://deb.debian.org/debian bookworm/main i386 libcairo-gobject2 i386 1.16.0-7 [111 kB]
Get: 337 http://deb.debian.org/debian bookworm/main i386 liblzo2-2 i386 2.10-2 [59.7 kB]
Get: 338 http://deb.debian.org/debian bookworm/main i386 libcairo-script-interpreter2 i386 1.16.0-7 [153 kB]
Get: 339 http://deb.debian.org/debian bookworm/main i386 libpng-dev i386 1.6.39-2 [367 kB]
Get: 340 http://deb.debian.org/debian bookworm/main i386 libfreetype-dev i386 2.12.1+dfsg-5 [585 kB]
Get: 341 http://deb.debian.org/debian bookworm/main i386 libpkgconf3 i386 1.8.1-1 [38.3 kB]
Get: 342 http://deb.debian.org/debian bookworm/main i386 pkgconf-bin i386 1.8.1-1 [29.8 kB]
Get: 343 http://deb.debian.org/debian bookworm/main i386 pkgconf i386 1.8.1-1 [25.9 kB]
Get: 344 http://deb.debian.org/debian bookworm/main i386 pkg-config i386 1.8.1-1 [13.7 kB]
Get: 345 http://deb.debian.org/debian bookworm/main i386 libfontconfig-dev i386 2.14.1-4 [425 kB]
Get: 346 http://deb.debian.org/debian bookworm/main i386 libffi-dev i386 3.4.4-1 [57.3 kB]
Get: 347 http://deb.debian.org/debian bookworm/main i386 libglib2.0-data all 2.74.6-2 [1207 kB]
Get: 348 http://deb.debian.org/debian bookworm/main i386 libglib2.0-bin i386 2.74.6-2 [113 kB]
Get: 349 http://deb.debian.org/debian bookworm/main i386 libglib2.0-dev-bin i386 2.74.6-2 [151 kB]
Get: 350 http://deb.debian.org/debian bookworm/main i386 libsepol-dev i386 3.4-2.1 [385 kB]
Get: 351 http://deb.debian.org/debian bookworm/main i386 libpcre2-16-0 i386 10.42-1 [243 kB]
Get: 352 http://deb.debian.org/debian bookworm/main i386 libpcre2-32-0 i386 10.42-1 [232 kB]
Get: 353 http://deb.debian.org/debian bookworm/main i386 libpcre2-posix3 i386 10.42-1 [55.4 kB]
Get: 354 http://deb.debian.org/debian bookworm/main i386 libpcre2-dev i386 10.42-1 [761 kB]
Get: 355 http://deb.debian.org/debian bookworm/main i386 libselinux1-dev i386 3.4-1+b6 [165 kB]
Get: 356 http://deb.debian.org/debian bookworm/main i386 libmount-dev i386 2.38.1-5+b1 [22.5 kB]
Get: 357 http://deb.debian.org/debian bookworm/main i386 libglib2.0-dev i386 2.74.6-2 [1718 kB]
Get: 358 http://deb.debian.org/debian bookworm/main i386 libpixman-1-dev i386 0.42.2-1 [573 kB]
Get: 359 http://deb.debian.org/debian bookworm/main i386 xorg-sgml-doctools all 1:1.11-1.1 [22.1 kB]
Get: 360 http://deb.debian.org/debian bookworm/main i386 x11proto-dev all 2022.1-1 [599 kB]
Get: 361 http://deb.debian.org/debian bookworm/main i386 x11proto-core-dev all 2022.1-1 [3528 B]
Get: 362 http://deb.debian.org/debian bookworm/main i386 libice-dev i386 2:1.0.10-1 [70.5 kB]
Get: 363 http://deb.debian.org/debian bookworm/main i386 libsm-dev i386 2:1.2.3-1 [38.8 kB]
Get: 364 http://deb.debian.org/debian bookworm/main i386 libxau-dev i386 1:1.0.9-1 [23.3 kB]
Get: 365 http://deb.debian.org/debian bookworm/main i386 libxdmcp-dev i386 1:1.1.2-3 [42.7 kB]
Get: 366 http://deb.debian.org/debian bookworm/main i386 xtrans-dev all 1.4.0-1 [98.7 kB]
Get: 367 http://deb.debian.org/debian bookworm/main i386 libpthread-stubs0-dev i386 0.4-1 [5340 B]
Get: 368 http://deb.debian.org/debian bookworm/main i386 libxcb1-dev i386 1.15-1 [185 kB]
Get: 369 http://deb.debian.org/debian bookworm/main i386 libx11-dev i386 2:1.8.4-2+deb12u2 [864 kB]
Get: 370 http://deb.debian.org/debian bookworm/main i386 libxcb-render0-dev i386 1.15-1 [119 kB]
Get: 371 http://deb.debian.org/debian bookworm/main i386 libxcb-shm0-dev i386 1.15-1 [107 kB]
Get: 372 http://deb.debian.org/debian bookworm/main i386 libxext-dev i386 2:1.3.4-1+b1 [110 kB]
Get: 373 http://deb.debian.org/debian bookworm/main i386 libxrender-dev i386 1:0.9.10-1.1 [42.3 kB]
Get: 374 http://deb.debian.org/debian bookworm/main i386 libcairo2-dev i386 1.16.0-7 [800 kB]
Get: 375 http://deb.debian.org/debian bookworm/main i386 libcolord2 i386 1.4.6-2.2 [144 kB]
Get: 376 http://deb.debian.org/debian bookworm/main i386 libcommons-parent-java all 56-1 [10.8 kB]
Get: 377 http://deb.debian.org/debian bookworm/main i386 libcommons-logging-java all 1.2-3 [62.4 kB]
Get: 378 http://deb.debian.org/debian bookworm/main i386 libcoordgen3 i386 3.0.1-1 [220 kB]
Get: 379 http://deb.debian.org/debian bookworm/main i386 libcoordgen-dev i386 3.0.1-1 [46.6 kB]
Get: 380 http://deb.debian.org/debian bookworm/main i386 libdrm-common all 2.4.114-1 [7112 B]
Get: 381 http://deb.debian.org/debian bookworm/main i386 libdrm2 i386 2.4.114-1+b1 [40.8 kB]
Get: 382 http://deb.debian.org/debian bookworm/main i386 libdrm-amdgpu1 i386 2.4.114-1+b1 [24.1 kB]
Get: 383 http://deb.debian.org/debian bookworm/main i386 libdrm-intel1 i386 2.4.114-1+b1 [67.9 kB]
Get: 384 http://deb.debian.org/debian bookworm/main i386 libdrm-nouveau2 i386 2.4.114-1+b1 [20.7 kB]
Get: 385 http://deb.debian.org/debian bookworm/main i386 libdrm-radeon1 i386 2.4.114-1+b1 [22.8 kB]
Get: 386 http://deb.debian.org/debian bookworm/main i386 libeigen3-dev all 3.4.0-4 [1041 kB]
Get: 387 http://deb.debian.org/debian bookworm/main i386 libepoxy0 i386 1.5.10-1 [198 kB]
Get: 388 http://deb.debian.org/debian bookworm/main i386 libfontbox-java all 1:1.8.16-2 [211 kB]
Get: 389 http://deb.debian.org/debian bookworm/main i386 libglvnd0 i386 1.6.0-1 [42.7 kB]
Get: 390 http://deb.debian.org/debian bookworm/main i386 libglapi-mesa i386 22.3.6-1+deb12u1 [35.6 kB]
Get: 391 http://deb.debian.org/debian bookworm/main i386 libx11-xcb1 i386 2:1.8.4-2+deb12u2 [192 kB]
Get: 392 http://deb.debian.org/debian bookworm/main i386 libxcb-dri2-0 i386 1.15-1 [107 kB]
Get: 393 http://deb.debian.org/debian bookworm/main i386 libxcb-dri3-0 i386 1.15-1 [107 kB]
Get: 394 http://deb.debian.org/debian bookworm/main i386 libxcb-glx0 i386 1.15-1 [124 kB]
Get: 395 http://deb.debian.org/debian bookworm/main i386 libxcb-present0 i386 1.15-1 [106 kB]
Get: 396 http://deb.debian.org/debian bookworm/main i386 libxcb-randr0 i386 1.15-1 [118 kB]
Get: 397 http://deb.debian.org/debian bookworm/main i386 libxcb-sync1 i386 1.15-1 [109 kB]
Get: 398 http://deb.debian.org/debian bookworm/main i386 libxcb-xfixes0 i386 1.15-1 [110 kB]
Get: 399 http://deb.debian.org/debian bookworm/main i386 libxfixes3 i386 1:6.0.0-2 [23.0 kB]
Get: 400 http://deb.debian.org/debian bookworm/main i386 libxshmfence1 i386 1.3-1 [8976 B]
Get: 401 http://deb.debian.org/debian bookworm/main i386 libxxf86vm1 i386 1:1.1.4-1+b2 [21.7 kB]
Get: 402 http://deb.debian.org/debian bookworm/main i386 libllvm15 i386 1:15.0.6-4+b1 [26.5 MB]
Get: 403 http://deb.debian.org/debian bookworm/main i386 libsensors-config all 1:3.6.0-7.1 [14.3 kB]
Get: 404 http://deb.debian.org/debian bookworm/main i386 libsensors5 i386 1:3.6.0-7.1 [35.1 kB]
Get: 405 http://deb.debian.org/debian bookworm/main i386 libgl1-mesa-dri i386 22.3.6-1+deb12u1 [7417 kB]
Get: 406 http://deb.debian.org/debian bookworm/main i386 libglx-mesa0 i386 22.3.6-1+deb12u1 [156 kB]
Get: 407 http://deb.debian.org/debian bookworm/main i386 libglx0 i386 1.6.0-1 [36.6 kB]
Get: 408 http://deb.debian.org/debian bookworm/main i386 libgl1 i386 1.6.0-1 [82.1 kB]
Get: 409 http://deb.debian.org/debian bookworm/main i386 libglx-dev i386 1.6.0-1 [15.3 kB]
Get: 410 http://deb.debian.org/debian bookworm/main i386 libgl-dev i386 1.6.0-1 [100 kB]
Get: 411 http://deb.debian.org/debian bookworm/main i386 libopengl0 i386 1.6.0-1 [29.2 kB]
Get: 412 http://deb.debian.org/debian bookworm/main i386 libglu1-mesa i386 9.0.2-1.1 [186 kB]
Get: 413 http://deb.debian.org/debian bookworm/main i386 libopengl-dev i386 1.6.0-1 [4924 B]
Get: 414 http://deb.debian.org/debian bookworm/main i386 libglu1-mesa-dev i386 9.0.2-1.1 [230 kB]
Get: 415 http://deb.debian.org/debian bookworm/main i386 libwayland-client0 i386 1.21.0-1 [29.0 kB]
Get: 416 http://deb.debian.org/debian bookworm/main i386 libwayland-cursor0 i386 1.21.0-1 [15.0 kB]
Get: 417 http://deb.debian.org/debian bookworm/main i386 libwayland-egl1 i386 1.21.0-1 [8740 B]
Get: 418 http://deb.debian.org/debian bookworm/main i386 libxcomposite1 i386 1:0.4.5-1 [16.9 kB]
Get: 419 http://deb.debian.org/debian bookworm/main i386 libxcursor1 i386 1:1.2.1-1 [42.4 kB]
Get: 420 http://deb.debian.org/debian bookworm/main i386 libxdamage1 i386 1:1.1.6-1 [15.3 kB]
Get: 421 http://deb.debian.org/debian bookworm/main i386 libxinerama1 i386 2:1.1.4-3 [18.1 kB]
Get: 422 http://deb.debian.org/debian bookworm/main i386 xkb-data all 2.35.1-1 [764 kB]
Get: 423 http://deb.debian.org/debian bookworm/main i386 libxkbcommon0 i386 1.5.0-1 [112 kB]
Get: 424 http://deb.debian.org/debian bookworm/main i386 libxrandr2 i386 2:1.5.2-2+b1 [40.8 kB]
Get: 425 http://deb.debian.org/debian bookworm/main i386 libgtk-3-common all 3.24.38-2~deb12u1 [3895 kB]
Get: 426 http://deb.debian.org/debian bookworm/main i386 libgtk-3-0 i386 3.24.38-2~deb12u1 [3046 kB]
Get: 427 http://deb.debian.org/debian bookworm/main i386 libinchi1 i386 1.03+dfsg-4 [423 kB]
Get: 428 http://deb.debian.org/debian bookworm/main i386 libinchi-dev i386 1.03+dfsg-4 [15.2 kB]
Get: 429 http://deb.debian.org/debian bookworm/main i386 libkpathsea6 i386 2022.20220321.62855-5.1+deb12u1 [155 kB]
Get: 430 http://deb.debian.org/debian bookworm/main i386 libmaeparser1 i386 1.3.0-1 [97.1 kB]
Get: 431 http://deb.debian.org/debian bookworm/main i386 libmaeparser-dev i386 1.3.0-1 [13.4 kB]
Get: 432 http://deb.debian.org/debian bookworm/main i386 libnotify4 i386 0.8.1-1 [30.9 kB]
Get: 433 http://deb.debian.org/debian bookworm/main i386 libpaper-utils i386 1.1.29 [8972 B]
Get: 434 http://deb.debian.org/debian bookworm/main i386 libpdfbox-java all 1:1.8.16-2 [5205 kB]
Get: 435 http://deb.debian.org/debian bookworm/main i386 libperl-dev i386 5.36.0-7+deb12u1 [1153 kB]
Get: 436 http://deb.debian.org/debian bookworm/main i386 libptexenc1 i386 2022.20220321.62855-5.1+deb12u1 [44.8 kB]
Get: 437 http://deb.debian.org/debian bookworm/main i386 libsynctex2 i386 2022.20220321.62855-5.1+deb12u1 [62.5 kB]
Get: 438 http://deb.debian.org/debian bookworm/main i386 libteckit0 i386 2.5.11+ds1-1+b1 [282 kB]
Get: 439 http://deb.debian.org/debian bookworm/main i386 libtexlua53-5 i386 2022.20220321.62855-5.1+deb12u1 [126 kB]
Get: 440 http://deb.debian.org/debian bookworm/main i386 libwxbase3.2-1 i386 3.2.2+dfsg-2 [1007 kB]
Get: 441 http://deb.debian.org/debian bookworm/main i386 libxtst6 i386 2:1.2.3-1.1 [28.6 kB]
Get: 442 http://deb.debian.org/debian bookworm/main i386 libwxgtk3.2-1 i386 3.2.2+dfsg-2 [4777 kB]
Get: 443 http://deb.debian.org/debian bookworm/main i386 libwxgtk-gl3.2-1 i386 3.2.2+dfsg-2 [79.4 kB]
Get: 444 http://deb.debian.org/debian bookworm/main i386 wx-common i386 3.2.2+dfsg-2 [114 kB]
Get: 445 http://deb.debian.org/debian bookworm/main i386 wx3.2-headers all 3.2.2+dfsg-2 [1119 kB]
Get: 446 http://deb.debian.org/debian bookworm/main i386 libwxgtk3.2-dev i386 3.2.2+dfsg-2 [74.0 kB]
Get: 447 http://deb.debian.org/debian bookworm/main i386 libxml2-dev i386 2.9.14+dfsg-1.3~deb12u1 [846 kB]
Get: 448 http://deb.debian.org/debian bookworm/main i386 libzzip-0-13 i386 0.13.72+dfsg.1-1.1 [60.1 kB]
Get: 449 http://deb.debian.org/debian bookworm/main i386 tex-common all 6.18 [32.5 kB]
Get: 450 http://deb.debian.org/debian bookworm/main i386 preview-latex-style all 12.2-1 [201 kB]
Get: 451 http://deb.debian.org/debian bookworm/main i386 python3-all i386 3.11.2-1+b1 [1056 B]
Get: 452 http://deb.debian.org/debian bookworm/main i386 python3-pkg-resources all 66.1.1-1 [296 kB]
Get: 453 http://deb.debian.org/debian bookworm/main i386 python3-setuptools all 66.1.1-1 [521 kB]
Get: 454 http://deb.debian.org/debian bookworm/main i386 rapidjson-dev all 1.1.0+dfsg2-7.1 [97.7 kB]
Get: 455 http://deb.debian.org/debian bookworm/main i386 swig4.0 i386 4.1.0-0.2 [1445 kB]
Get: 456 http://deb.debian.org/debian bookworm/main i386 swig all 4.1.0-0.2 [321 kB]
Get: 457 http://deb.debian.org/debian bookworm/main i386 t1utils i386 1.41-4 [62.3 kB]
Get: 458 http://deb.debian.org/debian bookworm/main i386 texlive-binaries i386 2022.20220321.62855-5.1+deb12u1 [8537 kB]
Get: 459 http://deb.debian.org/debian bookworm/main i386 xdg-utils all 1.1.3-4.1 [75.5 kB]
Get: 460 http://deb.debian.org/debian bookworm/main i386 texlive-base all 2022.20230122-3 [21.9 MB]
Get: 461 http://deb.debian.org/debian bookworm/main i386 texlive-latex-base all 2022.20230122-3 [1182 kB]
Get: 462 http://deb.debian.org/debian bookworm/main i386 texlive-latex-recommended all 2022.20230122-3 [8880 kB]
Get: 463 http://deb.debian.org/debian bookworm/main i386 texlive-pictures all 2022.20230122-3 [15.8 MB]
Get: 464 http://deb.debian.org/debian bookworm/main i386 texlive-latex-extra all 2022.20230122-4 [19.2 MB]
Fetched 375 MB in 36s (10.4 MB/s)
debconf: delaying package configuration, since apt-utils is not installed
Selecting previously unselected package libargon2-1:i386.
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(Reading database ... 18156 files and directories currently installed.)
Preparing to unpack .../00-libargon2-1_0~20171227-0.3+deb12u1_i386.deb ...
Unpacking libargon2-1:i386 (0~20171227-0.3+deb12u1) ...
Selecting previously unselected package dmsetup.
Preparing to unpack .../01-dmsetup_2%3a1.02.185-2_i386.deb ...
Unpacking dmsetup (2:1.02.185-2) ...
Selecting previously unselected package libdevmapper1.02.1:i386.
Preparing to unpack .../02-libdevmapper1.02.1_2%3a1.02.185-2_i386.deb ...
Unpacking libdevmapper1.02.1:i386 (2:1.02.185-2) ...
Selecting previously unselected package libjson-c5:i386.
Preparing to unpack .../03-libjson-c5_0.16-2_i386.deb ...
Unpacking libjson-c5:i386 (0.16-2) ...
Selecting previously unselected package libcryptsetup12:i386.
Preparing to unpack .../04-libcryptsetup12_2%3a2.6.1-4~deb12u1_i386.deb ...
Unpacking libcryptsetup12:i386 (2:2.6.1-4~deb12u1) ...
Selecting previously unselected package libfdisk1:i386.
Preparing to unpack .../05-libfdisk1_2.38.1-5+b1_i386.deb ...
Unpacking libfdisk1:i386 (2.38.1-5+b1) ...
Selecting previously unselected package libkmod2:i386.
Preparing to unpack .../06-libkmod2_30+20221128-1_i386.deb ...
Unpacking libkmod2:i386 (30+20221128-1) ...
Selecting previously unselected package libapparmor1:i386.
Preparing to unpack .../07-libapparmor1_3.0.8-3_i386.deb ...
Unpacking libapparmor1:i386 (3.0.8-3) ...
Selecting previously unselected package libip4tc2:i386.
Preparing to unpack .../08-libip4tc2_1.8.9-2_i386.deb ...
Unpacking libip4tc2:i386 (1.8.9-2) ...
Selecting previously unselected package libsystemd-shared:i386.
Preparing to unpack .../09-libsystemd-shared_252.19-1~deb12u1_i386.deb ...
Unpacking libsystemd-shared:i386 (252.19-1~deb12u1) ...
Selecting previously unselected package systemd.
Preparing to unpack .../10-systemd_252.19-1~deb12u1_i386.deb ...
Unpacking systemd (252.19-1~deb12u1) ...
Setting up libargon2-1:i386 (0~20171227-0.3+deb12u1) ...
Setting up libjson-c5:i386 (0.16-2) ...
Setting up libfdisk1:i386 (2.38.1-5+b1) ...
Setting up libkmod2:i386 (30+20221128-1) ...
Setting up libapparmor1:i386 (3.0.8-3) ...
Setting up libip4tc2:i386 (1.8.9-2) ...
Setting up libsystemd-shared:i386 (252.19-1~deb12u1) ...
Setting up libdevmapper1.02.1:i386 (2:1.02.185-2) ...
Setting up libcryptsetup12:i386 (2:2.6.1-4~deb12u1) ...
Setting up systemd (252.19-1~deb12u1) ...
Created symlink /etc/systemd/system/getty.target.wants/getty@tty1.service -> /lib/systemd/system/getty@.service.
Created symlink /etc/systemd/system/multi-user.target.wants/remote-fs.target -> /lib/systemd/system/remote-fs.target.
Created symlink /etc/systemd/system/sysinit.target.wants/systemd-pstore.service -> /lib/systemd/system/systemd-pstore.service.
Initializing machine ID from random generator.
Creating group 'systemd-journal' with GID 999.
Creating group 'systemd-network' with GID 998.
Creating user 'systemd-network' (systemd Network Management) with UID 998 and GID 998.
Setting up dmsetup (2:1.02.185-2) ...
Selecting previously unselected package systemd-sysv.
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Preparing to unpack .../00-systemd-sysv_252.19-1~deb12u1_i386.deb ...
Unpacking systemd-sysv (252.19-1~deb12u1) ...
Selecting previously unselected package libdbus-1-3:i386.
Preparing to unpack .../01-libdbus-1-3_1.14.10-1~deb12u1_i386.deb ...
Unpacking libdbus-1-3:i386 (1.14.10-1~deb12u1) ...
Selecting previously unselected package dbus-bin.
Preparing to unpack .../02-dbus-bin_1.14.10-1~deb12u1_i386.deb ...
Unpacking dbus-bin (1.14.10-1~deb12u1) ...
Selecting previously unselected package dbus-session-bus-common.
Preparing to unpack .../03-dbus-session-bus-common_1.14.10-1~deb12u1_all.deb ...
Unpacking dbus-session-bus-common (1.14.10-1~deb12u1) ...
Selecting previously unselected package libexpat1:i386.
Preparing to unpack .../04-libexpat1_2.5.0-1_i386.deb ...
Unpacking libexpat1:i386 (2.5.0-1) ...
Selecting previously unselected package dbus-daemon.
Preparing to unpack .../05-dbus-daemon_1.14.10-1~deb12u1_i386.deb ...
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update-alternatives: using /usr/bin/mpirun.openmpi to provide /usr/bin/mpirun (mpirun) in auto mode
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Regenerating fonts cache... done.
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update-alternatives: using /usr/lib/i386-linux-gnu/openmpi/include to provide /usr/include/i386-linux-gnu/mpi (mpi-i386-linux-gnu) in auto mode
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tl-paper: setting paper size for dvips to a4: /var/lib/texmf/dvips/config/config-paper.ps
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tl-paper: setting paper size for xdvi to a4: /var/lib/texmf/xdvi/XDvi-paper
tl-paper: setting paper size for pdftex to a4: /var/lib/texmf/tex/generic/tex-ini-files/pdftexconfig.tex
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Running updmap-sys. This may take some time... done.
Running mktexlsr /var/lib/texmf ... done.
Building format(s) --all.
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-> Finished parsing the build-deps
I: Building the package
I: Running cd /build/reproducible-path/openbabel-3.1.1+dfsg/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-genchanges -S > ../openbabel_3.1.1+dfsg-9_source.changes
dpkg-buildpackage: info: source package openbabel
dpkg-buildpackage: info: source version 3.1.1+dfsg-9
dpkg-buildpackage: info: source distribution unstable
dpkg-buildpackage: info: source changed by Andrius Merkys <merkys@debian.org>
dpkg-source --before-build .
dpkg-buildpackage: info: host architecture i386
debian/rules clean
dh clean --with=python3 --builddirectory=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir
dh_auto_clean -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir
dh_autoreconf_clean -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir
dh_clean -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir
debian/rules binary
dh binary --with=python3 --builddirectory=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir
dh_update_autotools_config -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir
dh_autoreconf -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir
debian/rules override_dh_auto_configure
make[1]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg'
dh_auto_configure -- -DCMAKE_BUILD_TYPE=None -DLIB_SUFFIX=/i386-linux-gnu -DPYTHON_BINDINGS=ON -DPYTHON_EXECUTABLE=/usr/bin/python3 -DPERL_BINDINGS=ON -DOBPERL_INSTALLDIRS=vendor -DRUN_SWIG=ON -DCMAKE_SKIP_RPATH=ON -DBUILD_GUI=ON -DENABLE_OPENMP=ON -DBUILD_DOCS=ON -DOPENBABEL_USE_SYSTEM_INCHI=ON
cd builddir && cmake -DCMAKE_INSTALL_PREFIX=/usr -DCMAKE_BUILD_TYPE=None -DCMAKE_INSTALL_SYSCONFDIR=/etc -DCMAKE_INSTALL_LOCALSTATEDIR=/var -DCMAKE_EXPORT_NO_PACKAGE_REGISTRY=ON -DCMAKE_FIND_USE_PACKAGE_REGISTRY=OFF -DCMAKE_FIND_PACKAGE_NO_PACKAGE_REGISTRY=ON -DFETCHCONTENT_FULLY_DISCONNECTED=ON -DCMAKE_INSTALL_RUNSTATEDIR=/run -DCMAKE_SKIP_INSTALL_ALL_DEPENDENCY=ON "-GUnix Makefiles" -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_INSTALL_LIBDIR=lib/i386-linux-gnu -DCMAKE_BUILD_TYPE=None -DLIB_SUFFIX=/i386-linux-gnu -DPYTHON_BINDINGS=ON -DPYTHON_EXECUTABLE=/usr/bin/python3 -DPERL_BINDINGS=ON -DOBPERL_INSTALLDIRS=vendor -DRUN_SWIG=ON -DCMAKE_SKIP_RPATH=ON -DBUILD_GUI=ON -DENABLE_OPENMP=ON -DBUILD_DOCS=ON -DOPENBABEL_USE_SYSTEM_INCHI=ON ..
-- The C compiler identification is GNU 12.2.0
-- The CXX compiler identification is GNU 12.2.0
-- Detecting C compiler ABI info
-- Detecting C compiler ABI info - done
-- Check for working C compiler: /usr/bin/cc - skipped
-- Detecting C compile features
-- Detecting C compile features - done
-- Detecting CXX compiler ABI info
-- Detecting CXX compiler ABI info - done
-- Check for working CXX compiler: /usr/bin/c++ - skipped
-- Detecting CXX compile features
-- Detecting CXX compile features - done
CMake Deprecation Warning at CMakeLists.txt:14 (cmake_policy):
The OLD behavior for policy CMP0042 will be removed from a future version
of CMake.
The cmake-policies(7) manual explains that the OLD behaviors of all
policies are deprecated and that a policy should be set to OLD only under
specific short-term circumstances. Projects should be ported to the NEW
behavior and not rely on setting a policy to OLD.
CMake Warning (dev) at /usr/share/cmake-3.25/Modules/FindPackageHandleStandardArgs.cmake:438 (message):
The package name passed to `find_package_handle_standard_args` (INCHI) does
not match the name of the calling package (Inchi). This can lead to
problems in calling code that expects `find_package` result variables
(e.g., `_FOUND`) to follow a certain pattern.
Call Stack (most recent call first):
cmake/modules/FindInchi.cmake:19 (find_package_handle_standard_args)
CMakeLists.txt:145 (find_package)
This warning is for project developers. Use -Wno-dev to suppress it.
-- Found INCHI: /usr/lib/i386-linux-gnu/libinchi.so
-- Found LibXml2: /usr/lib/i386-linux-gnu/libxml2.so (found version "2.9.14")
-- Found ZLIB: /usr/lib/i386-linux-gnu/libz.so (found version "1.2.13")
-- Found wxWidgets: -L/usr/lib/i386-linux-gnu;-pthread;;;-lwx_baseu-3.2;-lwx_gtk3u_core-3.2 (found version "3.2.2")
-- Looking for conio.h
-- Looking for conio.h - not found
-- Looking for sys/time.h
-- Looking for sys/time.h - found
-- Looking for time.h
-- Looking for time.h - found
-- Looking for strings.h
-- Looking for strings.h - found
-- Looking for rpc/xdr.h
-- Looking for rpc/xdr.h - not found
-- Looking for regex.h
-- Looking for regex.h - found
-- Looking for C++ include sstream
-- Looking for C++ include sstream - found
-- Looking for rint
-- Looking for rint - not found
-- Looking for snprintf
-- Looking for snprintf - found
-- Looking for sranddev
-- Looking for sranddev - not found
-- Looking for strcasecmp
-- Looking for strcasecmp - found
-- Looking for strncasecmp
-- Looking for strncasecmp - found
-- Looking for dlopen in dl
-- Looking for dlopen in dl - found
-- Looking for sys/types.h
-- Looking for sys/types.h - found
-- Looking for stdint.h
-- Looking for stdint.h - found
-- Looking for stddef.h
-- Looking for stddef.h - found
-- Check size of clock_t
-- Check size of clock_t - done
-- Performing Test SCANDIR_NEEDS_CONST
-- Performing Test SCANDIR_NEEDS_CONST - Failed
-- Performing Test HAVE_GCC_VISIBILITY
-- Performing Test HAVE_GCC_VISIBILITY - Success
-- Checking available shared pointer...
-- Performing Test HAVE_STD_SHARED_PTR
-- Performing Test HAVE_STD_SHARED_PTR - Failed
-- Performing Test HAVE_STD_TR1_SHARED_PTR
-- Performing Test HAVE_STD_TR1_SHARED_PTR - Failed
-- Performing Test HAVE_STD_TR1_SHARED_PTR_IN_TR1_HEADER
-- Performing Test HAVE_STD_TR1_SHARED_PTR_IN_TR1_HEADER - Success
-- Use std::tr1::shared_ptr in tr1/memory
-- Found Boost: /usr/lib/i386-linux-gnu/cmake/Boost-1.74.0/BoostConfig.cmake (found version "1.74.0") found components: program_options iostreams
-- Found OpenMP_C: -fopenmp (found version "4.5")
-- Found OpenMP_CXX: -fopenmp (found version "4.5")
-- Found OpenMP: TRUE (found version "4.5")
-- Found Eigen3: /usr/include/eigen3 (Required is at least version "2.91.0")
-- Found Boost: /usr/lib/i386-linux-gnu/cmake/Boost-1.74.0/BoostConfig.cmake (found version "1.74.0") found components: filesystem iostreams unit_test_framework
-- maeparser include dir set as '/usr/include'
-- maeparser libraries set as '/usr/lib/i386-linux-gnu/libmaeparser.so'
-- Maestro formats will be supported. Using MaeParser libraries at /usr/lib/i386-linux-gnu/libmaeparser.so.
-- coordgen include dir set as /usr/include
-- coordgen libraries set as '/usr/lib/i386-linux-gnu/libcoordgen.so'
-- coordgen templates file set as '/usr/share/coordgen/templates.mae'
-- Coordinate generation with Coordgen will be supported. Using Coordgen libraries at /usr/lib/i386-linux-gnu/libcoordgen.so.
-- Found PkgConfig: /usr/bin/pkg-config (found version "1.8.1")
-- Found RapidJSON: /usr/include (found suitable version "1.1.0", minimum required is "1.1.0")
-- JSON formats will be supported. Using RapidJSON 1.1.0 at /usr/include
-- Checking for module 'cairo'
-- Found cairo, version 1.16.0
-- Found Cairo: /usr/lib/i386-linux-gnu/libcairo.so
-- Cairo found. PNG output will be supported.
-- Found Doxygen: /usr/bin/doxygen (found version "1.9.4") found components: doxygen dot
-- Found Boost: /usr/lib/i386-linux-gnu/cmake/Boost-1.74.0/BoostConfig.cmake (found suitable version "1.74.0", minimum required is "1.45.0") found components: system
-- Performing Test CMAKE_HAVE_LIBC_PTHREAD
-- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success
-- Found Threads: TRUE
-- Found Boost: /usr/lib/i386-linux-gnu/cmake/Boost-1.74.0/BoostConfig.cmake (found version "1.74.0") found components: program_options iostreams
-- Looking for getopt
-- Looking for getopt - found
-- Attempting to build the GUI
-- wxWidgets found => GUI will be built
-- Found PythonInterp: /usr/bin/python3 (found version "3.11.2")
CMake Deprecation Warning at scripts/CMakeLists.txt:1 (cmake_minimum_required):
Compatibility with CMake < 2.8.12 will be removed from a future version of
CMake.
Update the VERSION argument <min> value or use a ...<max> suffix to tell
CMake that the project does not need compatibility with older versions.
-- Found SWIG: /usr/bin/swig4.0 (found version "4.1.0")
-- Found SWIG: /usr/bin/swig4.0 (found suitable version "4.1.0", minimum required is "2.0")
-- Found PythonLibs: /usr/lib/i386-linux-gnu/libpython3.11.so (found version "3.11.2")
-- Python bindings will be compiled
-- Found Perl: /usr/bin/perl (found version "5.36.0")
-- Found PerlLibs: /usr/lib/i386-linux-gnu/libperl.so.5.36 (found version "5.36.0")
-- Perl bindings will be compiled
-- Configuring done
-- Generating done
CMake Warning:
Manually-specified variables were not used by the project:
CMAKE_EXPORT_NO_PACKAGE_REGISTRY
CMAKE_FIND_PACKAGE_NO_PACKAGE_REGISTRY
FETCHCONTENT_FULLY_DISCONNECTED
OBPERL_INSTALLDIRS
-- Build files have been written to: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir
make[1]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg'
debian/rules override_dh_auto_build
make[1]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg'
dh_auto_build
cd builddir && make -j8 "INSTALL=install --strip-program=true" VERBOSE=1
make[2]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
/usr/bin/cmake -S/build/reproducible-path/openbabel-3.1.1+dfsg -B/build/reproducible-path/openbabel-3.1.1+dfsg/builddir --check-build-system CMakeFiles/Makefile.cmake 0
/usr/bin/cmake -E cmake_progress_start /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/CMakeFiles /build/reproducible-path/openbabel-3.1.1+dfsg/builddir//CMakeFiles/progress.marks
make -f CMakeFiles/Makefile2 all
make[3]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/CMakeFiles/openbabel.dir/build.make src/CMakeFiles/openbabel.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/openbabel.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/CMakeFiles/openbabel.dir/build.make src/CMakeFiles/openbabel.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 0%] Building CXX object src/CMakeFiles/openbabel.dir/atom.cpp.o
[ 0%] Building CXX object src/CMakeFiles/openbabel.dir/base.cpp.o
[ 1%] Building CXX object src/CMakeFiles/openbabel.dir/bondtyper.cpp.o
[ 1%] Building CXX object src/CMakeFiles/openbabel.dir/bond.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/atom.cpp.o -MF CMakeFiles/openbabel.dir/atom.cpp.o.d -o CMakeFiles/openbabel.dir/atom.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/atom.cpp
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/base.cpp.o -MF CMakeFiles/openbabel.dir/base.cpp.o.d -o CMakeFiles/openbabel.dir/base.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/base.cpp
[ 2%] Building CXX object src/CMakeFiles/openbabel.dir/alias.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/bond.cpp.o -MF CMakeFiles/openbabel.dir/bond.cpp.o.d -o CMakeFiles/openbabel.dir/bond.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/bond.cpp
[ 2%] Building CXX object src/CMakeFiles/openbabel.dir/bitvec.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/bondtyper.cpp.o -MF CMakeFiles/openbabel.dir/bondtyper.cpp.o.d -o CMakeFiles/openbabel.dir/bondtyper.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/bondtyper.cpp
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/alias.cpp.o -MF CMakeFiles/openbabel.dir/alias.cpp.o.d -o CMakeFiles/openbabel.dir/alias.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/alias.cpp
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/bitvec.cpp.o -MF CMakeFiles/openbabel.dir/bitvec.cpp.o.d -o CMakeFiles/openbabel.dir/bitvec.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/bitvec.cpp
[ 2%] Building CXX object src/CMakeFiles/openbabel.dir/canon.cpp.o
[ 2%] Building CXX object src/CMakeFiles/openbabel.dir/builder.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/canon.cpp.o -MF CMakeFiles/openbabel.dir/canon.cpp.o.d -o CMakeFiles/openbabel.dir/canon.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/canon.cpp
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/builder.cpp.o -MF CMakeFiles/openbabel.dir/builder.cpp.o.d -o CMakeFiles/openbabel.dir/builder.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/builder.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/alias.cpp:19:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/istream:38,
from /usr/include/c++/12/sstream:38,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/alias.cpp:16:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/builder.cpp:31:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/builder.h:23,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/builder.cpp:22:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 2%] Building CXX object src/CMakeFiles/openbabel.dir/chains.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/chains.cpp.o -MF CMakeFiles/openbabel.dir/chains.cpp.o.d -o CMakeFiles/openbabel.dir/chains.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/chains.cpp
[ 3%] Building CXX object src/CMakeFiles/openbabel.dir/chargemodel.cpp.o
[ 3%] Building CXX object src/CMakeFiles/openbabel.dir/data.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/data.cpp.o -MF CMakeFiles/openbabel.dir/data.cpp.o.d -o CMakeFiles/openbabel.dir/data.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/data.cpp
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/chargemodel.cpp.o -MF CMakeFiles/openbabel.dir/chargemodel.cpp.o.d -o CMakeFiles/openbabel.dir/chargemodel.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/chargemodel.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/chargemodel.cpp:21:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 3%] Building CXX object src/CMakeFiles/openbabel.dir/data_utilities.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/data_utilities.cpp.o -MF CMakeFiles/openbabel.dir/data_utilities.cpp.o.d -o CMakeFiles/openbabel.dir/data_utilities.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/data_utilities.cpp
[ 3%] Building CXX object src/CMakeFiles/openbabel.dir/descriptor.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/descriptor.cpp.o -MF CMakeFiles/openbabel.dir/descriptor.cpp.o.d -o CMakeFiles/openbabel.dir/descriptor.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptor.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptor.cpp:23:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/istream:38,
from /usr/include/c++/12/sstream:38,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptor.cpp:20:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 3%] Building CXX object src/CMakeFiles/openbabel.dir/elements.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/elements.cpp.o -MF CMakeFiles/openbabel.dir/elements.cpp.o.d -o CMakeFiles/openbabel.dir/elements.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/elements.cpp
[ 3%] Building CXX object src/CMakeFiles/openbabel.dir/fingerprint.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/fingerprint.cpp.o -MF CMakeFiles/openbabel.dir/fingerprint.cpp.o.d -o CMakeFiles/openbabel.dir/fingerprint.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprint.cpp
[ 4%] Building CXX object src/CMakeFiles/openbabel.dir/forcefield.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/forcefield.cpp.o -MF CMakeFiles/openbabel.dir/forcefield.cpp.o.d -o CMakeFiles/openbabel.dir/forcefield.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefield.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/fingerprint.h:28,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprint.cpp:27:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprint.cpp:21:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefield.cpp:24:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/stl_tree.h:65,
from /usr/include/c++/12/set:60,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefield.cpp:22:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 4%] Building CXX object src/CMakeFiles/openbabel.dir/format.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/format.cpp.o -MF CMakeFiles/openbabel.dir/format.cpp.o.d -o CMakeFiles/openbabel.dir/format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/format.cpp
[ 4%] Building CXX object src/CMakeFiles/openbabel.dir/generic.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/generic.cpp.o -MF CMakeFiles/openbabel.dir/generic.cpp.o.d -o CMakeFiles/openbabel.dir/generic.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/generic.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/format.cpp:20:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 4%] Building CXX object src/CMakeFiles/openbabel.dir/graphsym.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/graphsym.cpp.o -MF CMakeFiles/openbabel.dir/graphsym.cpp.o.d -o CMakeFiles/openbabel.dir/graphsym.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/graphsym.cpp
[ 4%] Building CXX object src/CMakeFiles/openbabel.dir/grid.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/grid.cpp.o -MF CMakeFiles/openbabel.dir/grid.cpp.o.d -o CMakeFiles/openbabel.dir/grid.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/grid.cpp
[ 5%] Building CXX object src/CMakeFiles/openbabel.dir/griddata.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/griddata.cpp.o -MF CMakeFiles/openbabel.dir/griddata.cpp.o.d -o CMakeFiles/openbabel.dir/griddata.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/griddata.cpp
[ 5%] Building CXX object src/CMakeFiles/openbabel.dir/isomorphism.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/isomorphism.cpp.o -MF CMakeFiles/openbabel.dir/isomorphism.cpp.o.d -o CMakeFiles/openbabel.dir/isomorphism.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/isomorphism.cpp
[ 5%] Building CXX object src/CMakeFiles/openbabel.dir/kekulize.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/kekulize.cpp.o -MF CMakeFiles/openbabel.dir/kekulize.cpp.o.d -o CMakeFiles/openbabel.dir/kekulize.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/kekulize.cpp
[ 5%] Building CXX object src/CMakeFiles/openbabel.dir/locale.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/locale.cpp.o -MF CMakeFiles/openbabel.dir/locale.cpp.o.d -o CMakeFiles/openbabel.dir/locale.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/locale.cpp
[ 5%] Building CXX object src/CMakeFiles/openbabel.dir/matrix.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/matrix.cpp.o -MF CMakeFiles/openbabel.dir/matrix.cpp.o.d -o CMakeFiles/openbabel.dir/matrix.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/matrix.cpp
[ 6%] Building CXX object src/CMakeFiles/openbabel.dir/mcdlutil.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/mcdlutil.cpp.o -MF CMakeFiles/openbabel.dir/mcdlutil.cpp.o.d -o CMakeFiles/openbabel.dir/mcdlutil.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/mcdlutil.cpp
[ 6%] Building CXX object src/CMakeFiles/openbabel.dir/molchrg.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/molchrg.cpp.o -MF CMakeFiles/openbabel.dir/molchrg.cpp.o.d -o CMakeFiles/openbabel.dir/molchrg.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/molchrg.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/mcdlutil.cpp:27:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/mcdlutil.cpp:22:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 6%] Building CXX object src/CMakeFiles/openbabel.dir/mol.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/mol.cpp.o -MF CMakeFiles/openbabel.dir/mol.cpp.o.d -o CMakeFiles/openbabel.dir/mol.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/mol.cpp
[ 6%] Building CXX object src/CMakeFiles/openbabel.dir/obconversion.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/obconversion.cpp.o -MF CMakeFiles/openbabel.dir/obconversion.cpp.o.d -o CMakeFiles/openbabel.dir/obconversion.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/obconversion.cpp
[ 6%] Building CXX object src/CMakeFiles/openbabel.dir/oberror.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/oberror.cpp.o -MF CMakeFiles/openbabel.dir/oberror.cpp.o.d -o CMakeFiles/openbabel.dir/oberror.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/oberror.cpp
[ 7%] Building CXX object src/CMakeFiles/openbabel.dir/obfunctions.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/obfunctions.cpp.o -MF CMakeFiles/openbabel.dir/obfunctions.cpp.o.d -o CMakeFiles/openbabel.dir/obfunctions.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/obfunctions.cpp
[ 7%] Building CXX object src/CMakeFiles/openbabel.dir/obiter.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/obiter.cpp.o -MF CMakeFiles/openbabel.dir/obiter.cpp.o.d -o CMakeFiles/openbabel.dir/obiter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/obiter.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/obconversion.cpp:48:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/istream:38,
from /usr/include/c++/12/fstream:38,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/obconversion.cpp:37:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 7%] Building CXX object src/CMakeFiles/openbabel.dir/obutil.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/obutil.cpp.o -MF CMakeFiles/openbabel.dir/obutil.cpp.o.d -o CMakeFiles/openbabel.dir/obutil.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/obutil.cpp
[ 7%] Building CXX object src/CMakeFiles/openbabel.dir/op.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/op.cpp.o -MF CMakeFiles/openbabel.dir/op.cpp.o.d -o CMakeFiles/openbabel.dir/op.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/op.cpp
[ 7%] Building CXX object src/CMakeFiles/openbabel.dir/parsmart.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/parsmart.cpp.o -MF CMakeFiles/openbabel.dir/parsmart.cpp.o.d -o CMakeFiles/openbabel.dir/parsmart.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/parsmart.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/op.cpp:20:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 8%] Building CXX object src/CMakeFiles/openbabel.dir/patty.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/patty.cpp.o -MF CMakeFiles/openbabel.dir/patty.cpp.o.d -o CMakeFiles/openbabel.dir/patty.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/patty.cpp
[ 8%] Building CXX object src/CMakeFiles/openbabel.dir/phmodel.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/phmodel.cpp.o -MF CMakeFiles/openbabel.dir/phmodel.cpp.o.d -o CMakeFiles/openbabel.dir/phmodel.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/phmodel.cpp
[ 8%] Building CXX object src/CMakeFiles/openbabel.dir/plugin.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/plugin.cpp.o -MF CMakeFiles/openbabel.dir/plugin.cpp.o.d -o CMakeFiles/openbabel.dir/plugin.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/plugin.cpp
[ 8%] Building CXX object src/CMakeFiles/openbabel.dir/pointgroup.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/pointgroup.cpp.o -MF CMakeFiles/openbabel.dir/pointgroup.cpp.o.d -o CMakeFiles/openbabel.dir/pointgroup.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/pointgroup.cpp
[ 8%] Building CXX object src/CMakeFiles/openbabel.dir/query.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/query.cpp.o -MF CMakeFiles/openbabel.dir/query.cpp.o.d -o CMakeFiles/openbabel.dir/query.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/query.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/plugin.cpp:20:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/query.cpp:29:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/bond.h:31,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/query.h:27,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/query.cpp:25:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 9%] Building CXX object src/CMakeFiles/openbabel.dir/rand.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/rand.cpp.o -MF CMakeFiles/openbabel.dir/rand.cpp.o.d -o CMakeFiles/openbabel.dir/rand.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/rand.cpp
[ 9%] Building CXX object src/CMakeFiles/openbabel.dir/reactionfacade.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/reactionfacade.cpp.o -MF CMakeFiles/openbabel.dir/reactionfacade.cpp.o.d -o CMakeFiles/openbabel.dir/reactionfacade.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/reactionfacade.cpp
[ 9%] Building CXX object src/CMakeFiles/openbabel.dir/residue.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/residue.cpp.o -MF CMakeFiles/openbabel.dir/residue.cpp.o.d -o CMakeFiles/openbabel.dir/residue.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/residue.cpp
[ 9%] Building CXX object src/CMakeFiles/openbabel.dir/ring.cpp.o
[ 9%] Building CXX object src/CMakeFiles/openbabel.dir/rotamer.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/ring.cpp.o -MF CMakeFiles/openbabel.dir/ring.cpp.o.d -o CMakeFiles/openbabel.dir/ring.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ring.cpp
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/rotamer.cpp.o -MF CMakeFiles/openbabel.dir/rotamer.cpp.o.d -o CMakeFiles/openbabel.dir/rotamer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/rotamer.cpp
[ 10%] Building CXX object src/CMakeFiles/openbabel.dir/rotor.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/rotor.cpp.o -MF CMakeFiles/openbabel.dir/rotor.cpp.o.d -o CMakeFiles/openbabel.dir/rotor.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/rotor.cpp
[ 10%] Building CXX object src/CMakeFiles/openbabel.dir/spectrophore.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/spectrophore.cpp.o -MF CMakeFiles/openbabel.dir/spectrophore.cpp.o.d -o CMakeFiles/openbabel.dir/spectrophore.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/spectrophore.cpp
[ 10%] Building CXX object src/CMakeFiles/openbabel.dir/tautomer.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/tautomer.cpp.o -MF CMakeFiles/openbabel.dir/tautomer.cpp.o.d -o CMakeFiles/openbabel.dir/tautomer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/tautomer.cpp
[ 10%] Building CXX object src/CMakeFiles/openbabel.dir/tokenst.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/tokenst.cpp.o -MF CMakeFiles/openbabel.dir/tokenst.cpp.o.d -o CMakeFiles/openbabel.dir/tokenst.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/tokenst.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/tautomer.cpp:26:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/tautomer.h:24,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/tautomer.cpp:19:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 10%] Building CXX object src/CMakeFiles/openbabel.dir/transform.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/transform.cpp.o -MF CMakeFiles/openbabel.dir/transform.cpp.o.d -o CMakeFiles/openbabel.dir/transform.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/transform.cpp
[ 11%] Building CXX object src/CMakeFiles/openbabel.dir/typer.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/typer.cpp.o -MF CMakeFiles/openbabel.dir/typer.cpp.o.d -o CMakeFiles/openbabel.dir/typer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/typer.cpp
[ 11%] Building CXX object src/CMakeFiles/openbabel.dir/obmolecformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/obmolecformat.cpp.o -MF CMakeFiles/openbabel.dir/obmolecformat.cpp.o.d -o CMakeFiles/openbabel.dir/obmolecformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/obmolecformat.cpp
[ 11%] Building CXX object src/CMakeFiles/openbabel.dir/conformersearch.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/conformersearch.cpp.o -MF CMakeFiles/openbabel.dir/conformersearch.cpp.o.d -o CMakeFiles/openbabel.dir/conformersearch.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/conformersearch.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/transform.cpp:23:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/istream:38,
from /usr/include/c++/12/sstream:38,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/transform.cpp:19:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/obmolecformat.cpp:19:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 11%] Building CXX object src/CMakeFiles/openbabel.dir/confsearch.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/confsearch.cpp.o -MF CMakeFiles/openbabel.dir/confsearch.cpp.o.d -o CMakeFiles/openbabel.dir/confsearch.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp
[ 11%] Building CXX object src/CMakeFiles/openbabel.dir/distgeom.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/distgeom.cpp.o -MF CMakeFiles/openbabel.dir/distgeom.cpp.o.d -o CMakeFiles/openbabel.dir/distgeom.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/distgeom.cpp
[ 12%] Building CXX object src/CMakeFiles/openbabel.dir/dlhandler_unix.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/dlhandler_unix.cpp.o -MF CMakeFiles/openbabel.dir/dlhandler_unix.cpp.o.d -o CMakeFiles/openbabel.dir/dlhandler_unix.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/dlhandler_unix.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/conformersearch.cpp:22:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/conformersearch.h:24,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/conformersearch.cpp:20:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:24:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/atom.h:30,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:22:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 12%] Building CXX object src/CMakeFiles/openbabel.dir/depict/depict.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/depict/depict.cpp.o -MF CMakeFiles/openbabel.dir/depict/depict.cpp.o.d -o CMakeFiles/openbabel.dir/depict/depict.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/depict.cpp
[ 12%] Building CXX object src/CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o -MF CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o.d -o CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/svgpainter.cpp
[ 12%] Building CXX object src/CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o -MF CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o.d -o CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/math/matrix3x3.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/distgeom.cpp:38:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/distgeom.h:24,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/distgeom.cpp:22:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
/build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp: In constructor 'OpenBabel::OBDiversePoses::OBDiversePoses(const OpenBabel::OBMol&, double, bool)':
/build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:134:66: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = less<double>; _Tp = double]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations]
134 | vec.erase(std::remove_if(vec.begin(), vec.end(), std::bind2nd(std::less<double>(), (cutoff + 0.1) )), vec.end());
| ~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/stl_function.h:1438:
/usr/include/c++/12/backward/binders.h:172:5: note: declared here
172 | bind2nd(const _Operation& __fn, const _Tp& __x)
| ^~~~~~~
/build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp: In member function 'int OpenBabel::OBForceField::DiverseConfGen(double, unsigned int, double, bool)':
/build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:444:77: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = plus<double>; _Tp = double]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations]
444 | transform(_energies.begin(), _energies.end(), _energies.begin(), bind2nd(std::plus<double>(), energy_offset));
| ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
/usr/include/c++/12/backward/binders.h:172:5: note: declared here
172 | bind2nd(const _Operation& __fn, const _Tp& __x)
| ^~~~~~~
[ 12%] Building CXX object src/CMakeFiles/openbabel.dir/math/spacegroup.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/math/spacegroup.cpp.o -MF CMakeFiles/openbabel.dir/math/spacegroup.cpp.o.d -o CMakeFiles/openbabel.dir/math/spacegroup.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/math/spacegroup.cpp
[ 13%] Building CXX object src/CMakeFiles/openbabel.dir/math/transform3d.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/math/transform3d.cpp.o -MF CMakeFiles/openbabel.dir/math/transform3d.cpp.o.d -o CMakeFiles/openbabel.dir/math/transform3d.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/math/transform3d.cpp
[ 13%] Building CXX object src/CMakeFiles/openbabel.dir/math/vector3.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/math/vector3.cpp.o -MF CMakeFiles/openbabel.dir/math/vector3.cpp.o.d -o CMakeFiles/openbabel.dir/math/vector3.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/math/vector3.cpp
[ 13%] Building CXX object src/CMakeFiles/openbabel.dir/math/align.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/math/align.cpp.o -MF CMakeFiles/openbabel.dir/math/align.cpp.o.d -o CMakeFiles/openbabel.dir/math/align.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/math/align.cpp
[ 13%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/stereo.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/stereo/stereo.cpp.o -MF CMakeFiles/openbabel.dir/stereo/stereo.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/stereo.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/stereo.cpp
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cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/stereo/tetranonplanar.cpp.o -MF CMakeFiles/openbabel.dir/stereo/tetranonplanar.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/tetranonplanar.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/tetranonplanar.cpp
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cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/stereo/squareplanar.cpp.o -MF CMakeFiles/openbabel.dir/stereo/squareplanar.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/squareplanar.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/squareplanar.cpp
[ 14%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/cistrans.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/stereo/cistrans.cpp.o -MF CMakeFiles/openbabel.dir/stereo/cistrans.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/cistrans.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/cistrans.cpp
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[ 14%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/perception.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/stereo/perception.cpp.o -MF CMakeFiles/openbabel.dir/stereo/perception.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/perception.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/perception.cpp
[ 15%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/facade.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/stereo/facade.cpp.o -MF CMakeFiles/openbabel.dir/stereo/facade.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/facade.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/facade.cpp
[ 15%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o -MF CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/gen3dstereohelper.cpp
/build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/perception.cpp: In function 'void OpenBabel::StereoRefToImplicit(OBMol&, OBStereo::Ref)':
/build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/perception.cpp:2973:16: warning: 'template<class _Operation> class std::binder1st' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations]
2973 | const std::binder1st<std::equal_to<OBStereo::Ref> > equal_to_atomId = std::bind1st (equal_to<OBStereo::Ref>(), atomId);
| ^~~~~~~~~
In file included from /usr/include/c++/12/bits/stl_function.h:1438,
from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/stereo/stereo.h:27,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/stereo/tetranonplanar.h:27,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/stereo/tetrahedral.h:27,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/perception.cpp:26:
/usr/include/c++/12/backward/binders.h:108:11: note: declared here
108 | class binder1st
| ^~~~~~~~~
/build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/perception.cpp:2973:88: warning: 'std::binder1st<_Operation> std::bind1st(const _Operation&, const _Tp&) [with _Operation = equal_to<long unsigned int>; _Tp = long unsigned int]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations]
2973 | const std::binder1st<std::equal_to<OBStereo::Ref> > equal_to_atomId = std::bind1st (equal_to<OBStereo::Ref>(), atomId);
| ~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
/usr/include/c++/12/backward/binders.h:136:5: note: declared here
136 | bind1st(const _Operation& __fn, const _Tp& __x)
| ^~~~~~~
/build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/perception.cpp: In function 'void OpenBabel::ImplicitRefToStereo(OBMol&, OBStereo::Ref, OBStereo::Ref)':
/build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/perception.cpp:3005:16: warning: 'template<class _Operation> class std::binder1st' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations]
3005 | const std::binder1st<std::equal_to<OBStereo::Ref> > equal_to_implicitRef = std::bind1st (equal_to<OBStereo::Ref>(), (OBStereo::Ref) OBStereo::ImplicitRef);
| ^~~~~~~~~
/usr/include/c++/12/backward/binders.h:108:11: note: declared here
108 | class binder1st
| ^~~~~~~~~
/build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/perception.cpp:3005:93: warning: 'std::binder1st<_Operation> std::bind1st(const _Operation&, const _Tp&) [with _Operation = equal_to<long unsigned int>; _Tp = long unsigned int]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations]
3005 | const std::binder1st<std::equal_to<OBStereo::Ref> > equal_to_implicitRef = std::bind1st (equal_to<OBStereo::Ref>(), (OBStereo::Ref) OBStereo::ImplicitRef);
| ~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
/usr/include/c++/12/backward/binders.h:136:5: note: declared here
136 | bind1st(const _Operation& __fn, const _Tp& __x)
| ^~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/gen3dstereohelper.cpp:29:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/gen3dstereohelper.h:28,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/gen3dstereohelper.cpp:25:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
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cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/openbabel.dir/link.txt --verbose=1
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cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/smilesformat.dir/DependInfo.cmake --color=
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mdlformat.dir/DependInfo.cmake --color=
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mol2format.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
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make -f src/CMakeFiles/plugin_charges.dir/build.make src/CMakeFiles/plugin_charges.dir/build
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make -f src/formats/CMakeFiles/mol2format.dir/build.make src/formats/CMakeFiles/mol2format.dir/build
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[ 15%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o
[ 15%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o
[ 15%] Building CXX object src/formats/CMakeFiles/mol2format.dir/mol2format.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o -MF CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o.d -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldgaff.cpp
[ 16%] Building CXX object src/formats/CMakeFiles/mdlformat.dir/mdlformat.cpp.o
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[ 16%] Building CXX object src/CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addfilename.cpp
[ 16%] Building CXX object src/formats/CMakeFiles/smilesformat.dir/smilesformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmol2format_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/mol2format.dir/mol2format.cpp.o -MF CMakeFiles/mol2format.dir/mol2format.cpp.o.d -o CMakeFiles/mol2format.dir/mol2format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mol2format.cpp
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_charges.dir/charges/eem.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/eem.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/eem.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eem.cpp
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmdlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/mdlformat.dir/mdlformat.cpp.o -MF CMakeFiles/mdlformat.dir/mdlformat.cpp.o.d -o CMakeFiles/mdlformat.dir/mdlformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_fingerprints_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o -MF CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o.d -o CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger2.cpp
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cansmidescriptor.cpp
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dsmilesformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/smilesformat.dir/smilesformat.cpp.o -MF CMakeFiles/smilesformat.dir/smilesformat.cpp.o.d -o CMakeFiles/smilesformat.dir/smilesformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mol2format.cpp:17:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cansmidescriptor.cpp:22:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/istream:38,
from /usr/include/c++/12/sstream:38,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cansmidescriptor.cpp:20:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:23:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addfilename.cpp:20:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addfilename.cpp:18:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eem.cpp:24:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eem.cpp:19:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/fingerprint.h:28,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger2.cpp:24:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/istream:38,
from /usr/include/c++/12/sstream:38,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger2.cpp:20:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldgaff.h:24,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldgaff.cpp:29:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldgaff.cpp:21:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:35:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:26:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 16%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cmpdfilter.cpp
[ 16%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addinindex.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addinindex.cpp:21:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addinindex.cpp:19:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cmpdfilter.cpp:21:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/istream:38,
from /usr/include/c++/12/sstream:38,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cmpdfilter.cpp:20:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 17%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addpolarh.cpp
[ 17%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/gasteiger.cpp
[ 17%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/groupcontrib.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addpolarh.cpp:20:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addpolarh.cpp:19:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 18%] Building CXX object src/CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_fingerprints_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o -MF CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o.d -o CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger3.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/gasteiger.cpp:20:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/groupcontrib.h:27,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/groupcontrib.cpp:33:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/groupcontrib.cpp:25:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 18%] Linking CXX shared module ../../lib/i386-linux-gnu/mol2format.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mol2format.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/mol2format.so CMakeFiles/mol2format.dir/mol2format.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
[ 18%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addnonpolarh.cpp
[ 19%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/none.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_charges.dir/charges/none.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/none.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/none.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/none.cpp
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 19%] Built target mol2format
make -f src/formats/CMakeFiles/pdbformat.dir/build.make src/formats/CMakeFiles/pdbformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pdbformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/pdbformat.dir/build.make src/formats/CMakeFiles/pdbformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 19%] Building CXX object src/formats/CMakeFiles/pdbformat.dir/pdbformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpdbformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/pdbformat.dir/pdbformat.cpp.o -MF CMakeFiles/pdbformat.dir/pdbformat.cpp.o.d -o CMakeFiles/pdbformat.dir/pdbformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/fingerprint.h:28,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger3.cpp:27:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger3.cpp:19:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addnonpolarh.cpp:20:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addnonpolarh.cpp:19:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/none.cpp:21:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:17:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 19%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/canonical.cpp
/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp: In member function 'std::string OpenBabel::MDLFormat::GetTimeDate()':
/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:1709:27: warning: '%02d' directive output may be truncated writing between 2 and 11 bytes into a region of size between 0 and 9 [-Wformat-truncation=]
1709 | snprintf(td, 11, "%02d%02d%02d%02d%02d", ts->tm_mon+1, ts->tm_mday,
| ^~~~
/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:1709:22: note: directive argument in the range [-2147483648, 2147483547]
1709 | snprintf(td, 11, "%02d%02d%02d%02d%02d", ts->tm_mon+1, ts->tm_mday,
| ^~~~~~~~~~~~~~~~~~~~~~
In file included from /usr/include/stdio.h:906,
from /usr/include/c++/12/cstdio:42,
from /usr/include/c++/12/ext/string_conversions.h:43,
from /usr/include/c++/12/bits/basic_string.h:3960,
from /usr/include/c++/12/string:53,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/iomanip:40,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:27:
In function 'int snprintf(char*, size_t, const char*, ...)',
inlined from 'std::string OpenBabel::MDLFormat::GetTimeDate()' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:1709:13:
/usr/include/i386-linux-gnu/bits/stdio2.h:54:35: note: '__builtin___snprintf_chk' output between 11 and 56 bytes into a destination of size 11
54 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1,
| ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
55 | __glibc_objsize (__s), __fmt,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
56 | __va_arg_pack ());
| ~~~~~~~~~~~~~~~~~
[ 19%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/mmff94.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/canonical.cpp:19:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp: In member function 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector<OpenBabel::OBAtom*>&, std::vector<unsigned int>&, std::string&)':
/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2865:35: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=]
2865 | snprintf(tcount, 10, "%d", hcount);
| ^
In file included from /usr/include/stdio.h:906,
from /usr/include/c++/12/cstdio:42,
from /usr/include/c++/12/ext/string_conversions.h:43,
from /usr/include/c++/12/bits/basic_string.h:3960,
from /usr/include/c++/12/string:53:
In function 'int snprintf(char*, size_t, const char*, ...)',
inlined from 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector<OpenBabel::OBAtom*>&, std::vector<unsigned int>&, std::string&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2865:19:
/usr/include/i386-linux-gnu/bits/stdio2.h:54:35: note: '__builtin___snprintf_chk' output between 2 and 11 bytes into a destination of size 10
54 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1,
| ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
55 | __glibc_objsize (__s), __fmt,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
56 | __va_arg_pack ());
| ~~~~~~~~~~~~~~~~~
/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp: In member function 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector<OpenBabel::OBAtom*>&, std::vector<unsigned int>&, std::string&)':
/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2857:35: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=]
2857 | snprintf(tcount, 10, "%d", i);
| ^
In function 'int snprintf(char*, size_t, const char*, ...)',
inlined from 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector<OpenBabel::OBAtom*>&, std::vector<unsigned int>&, std::string&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2857:19:
/usr/include/i386-linux-gnu/bits/stdio2.h:54:35: note: '__builtin___snprintf_chk' output between 2 and 11 bytes into a destination of size 10
54 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1,
| ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
55 | __glibc_objsize (__s), __fmt,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
56 | __va_arg_pack ());
| ~~~~~~~~~~~~~~~~~
[ 20%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/filters.cpp
[ 20%] Building CXX object src/CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_fingerprints_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o -MF CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o.d -o CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/fingerecfp.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/mmff94.cpp:20:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp: In member function 'virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)':
/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:684:58: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=]
684 | snprintf(type_name, sizeof(type_name), " %-3s", tmp);
| ^
In file included from /usr/include/stdio.h:906,
from /usr/include/c++/12/cstdio:42,
from /usr/include/c++/12/ext/string_conversions.h:43,
from /usr/include/c++/12/bits/basic_string.h:3960,
from /usr/include/c++/12/string:53:
In function 'int snprintf(char*, size_t, const char*, ...)',
inlined from 'virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:684:21:
/usr/include/i386-linux-gnu/bits/stdio2.h:54:35: note: '__builtin___snprintf_chk' output between 5 and 11 bytes into a destination of size 10
54 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1,
| ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
55 | __glibc_objsize (__s), __fmt,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
56 | __va_arg_pack ());
| ~~~~~~~~~~~~~~~~~
/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp: In member function 'virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)':
/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:702:70: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=]
702 | snprintf(padded_name, sizeof(padded_name), " %-3s", tmp);
| ^
In function 'int snprintf(char*, size_t, const char*, ...)',
inlined from 'virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:702:29:
/usr/include/i386-linux-gnu/bits/stdio2.h:54:35: note: '__builtin___snprintf_chk' output between 5 and 11 bytes into a destination of size 10
54 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1,
| ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
55 | __glibc_objsize (__s), __fmt,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
56 | __va_arg_pack ());
| ~~~~~~~~~~~~~~~~~
/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp: In member function 'virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)':
/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:739:35: warning: '%+d' directive output may be truncated writing between 2 and 6 bytes into a region of size 3 [-Wformat-truncation=]
739 | snprintf(scharge, 3, "%+d", charge);
| ^~~
/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:739:34: note: directive argument in the range [-32768, 32767]
739 | snprintf(scharge, 3, "%+d", charge);
| ^~~~~
In function 'int snprintf(char*, size_t, const char*, ...)',
inlined from 'virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:739:21:
/usr/include/i386-linux-gnu/bits/stdio2.h:54:35: note: '__builtin___snprintf_chk' output between 3 and 7 bytes into a destination of size 3
54 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1,
| ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
55 | __glibc_objsize (__s), __fmt,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
56 | __va_arg_pack ());
| ~~~~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/filters.cpp:20:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:22:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 20%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/changecell.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/fingerprint.h:28,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/fingerecfp.cpp:20:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/istream:38,
from /usr/include/c++/12/sstream:38,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/fingerecfp.cpp:15:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/changecell.cpp:20:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/changecell.cpp:19:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 20%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/inchidescriptor.cpp
[ 20%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/fromfile.cpp
[ 20%] Linking CXX shared module ../lib/i386-linux-gnu/plugin_fingerprints.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_fingerprints.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/i386-linux-gnu/plugin_fingerprints.so CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 20%] Built target plugin_fingerprints
make -f src/formats/CMakeFiles/inchiformat.dir/build.make src/formats/CMakeFiles/inchiformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/inchiformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/inchiformat.dir/build.make src/formats/CMakeFiles/inchiformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 20%] Building CXX object src/formats/CMakeFiles/inchiformat.dir/inchiformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dinchiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/inchiformat.dir/inchiformat.cpp.o -MF CMakeFiles/inchiformat.dir/inchiformat.cpp.o.d -o CMakeFiles/inchiformat.dir/inchiformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/inchiformat.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/inchidescriptor.cpp:22:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/istream:38,
from /usr/include/c++/12/sstream:38,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/inchidescriptor.cpp:20:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/fromfile.cpp:21:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/inchidescriptor.cpp:24:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/inchiformat.h:134:19: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
134 | : public std::binary_function<const std::string&, const std::string&, bool>
| ^~~~~~~~~~~~~~~
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 20%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delpolarh.cpp
[ 21%] Linking CXX shared module ../../lib/i386-linux-gnu/pdbformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdbformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/pdbformat.so CMakeFiles/pdbformat.dir/pdbformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 21%] Built target pdbformat
make -f src/formats/CMakeFiles/asciiformat.dir/build.make src/formats/CMakeFiles/asciiformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/asciiformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/asciiformat.dir/build.make src/formats/CMakeFiles/asciiformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 22%] Building CXX object src/formats/CMakeFiles/asciiformat.dir/asciiformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dasciiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/asciiformat.dir/asciiformat.cpp.o -MF CMakeFiles/asciiformat.dir/asciiformat.cpp.o.d -o CMakeFiles/asciiformat.dir/asciiformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/asciiformat.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/inchiformat.cpp:23:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/inchiformat.cpp:19:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 22%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/smartsdescriptors.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delpolarh.cpp:20:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delpolarh.cpp:19:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/inchiformat.cpp:32:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/inchiformat.h:134:19: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
134 | : public std::binary_function<const std::string&, const std::string&, bool>
| ^~~~~~~~~~~~~~~
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/asciiformat.cpp:19:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/smartsdescriptors.cpp:22:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/istream:38,
from /usr/include/c++/12/sstream:38,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:26,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/smartsdescriptors.cpp:20:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 23%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delnonpolarh.cpp
[ 23%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o -MF CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o.d -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldghemical.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delnonpolarh.cpp:20:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delnonpolarh.cpp:19:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 23%] Linking CXX shared module ../lib/i386-linux-gnu/plugin_descriptors.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_descriptors.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/i386-linux-gnu/plugin_descriptors.so CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/i386-linux-gnu/libopenbabel.so.7.0.0
[ 23%] Building CXX object src/formats/CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dasciiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o -MF CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o.d -o CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/asciipainter.cpp
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 23%] Built target plugin_descriptors
make -f src/formats/CMakeFiles/copyformat.dir/build.make src/formats/CMakeFiles/copyformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/copyformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/copyformat.dir/build.make src/formats/CMakeFiles/copyformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 23%] Building CXX object src/formats/CMakeFiles/copyformat.dir/copyformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcopyformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/copyformat.dir/copyformat.cpp.o -MF CMakeFiles/copyformat.dir/copyformat.cpp.o.d -o CMakeFiles/copyformat.dir/copyformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/copyformat.cpp
[ 23%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eqeq.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldghemical.h:23,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldghemical.cpp:23:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldghemical.cpp:20:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 23%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen2D.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/copyformat.cpp:14:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen2D.cpp:22:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen2D.cpp:21:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eqeq.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eqeq.cpp:21:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 23%] Linking CXX shared module ../../lib/i386-linux-gnu/smilesformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/smilesformat.dir/link.txt --verbose=1
[ 23%] Linking CXX shared module ../../lib/i386-linux-gnu/copyformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/copyformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/smilesformat.so CMakeFiles/smilesformat.dir/smilesformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/copyformat.so CMakeFiles/copyformat.dir/copyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
[ 23%] Linking CXX shared module ../../lib/i386-linux-gnu/asciiformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/asciiformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/asciiformat.so CMakeFiles/asciiformat.dir/asciiformat.cpp.o CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
[ 23%] Linking CXX shared module ../../lib/i386-linux-gnu/mdlformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdlformat.dir/link.txt --verbose=1
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/mdlformat.so CMakeFiles/mdlformat.dir/mdlformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
[ 23%] Built target copyformat
[ 23%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/fillUC.cpp
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 23%] Built target smilesformat
[ 23%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/forcefield.cpp
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 23%] Built target asciiformat
make -f src/formats/CMakeFiles/MNAformat.dir/build.make src/formats/CMakeFiles/MNAformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/MNAformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/MNAformat.dir/build.make src/formats/CMakeFiles/MNAformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 23%] Building CXX object src/formats/CMakeFiles/MNAformat.dir/MNAformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMNAformat_EXPORTS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/MNAformat.dir/MNAformat.cpp.o -MF CMakeFiles/MNAformat.dir/MNAformat.cpp.o.d -o CMakeFiles/MNAformat.dir/MNAformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/MNAformat.cpp
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 23%] Built target mdlformat
make -f src/formats/CMakeFiles/molreport.dir/build.make src/formats/CMakeFiles/molreport.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/molreport.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/molreport.dir/build.make src/formats/CMakeFiles/molreport.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 23%] Building CXX object src/formats/CMakeFiles/molreport.dir/molreport.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmolreport_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/molreport.dir/molreport.cpp.o -MF CMakeFiles/molreport.dir/molreport.cpp.o.d -o CMakeFiles/molreport.dir/molreport.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/molreport.cpp
[ 23%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen3d.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/fillUC.cpp:20:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/forcefield.cpp:31:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/forcefield.cpp:29:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/MNAformat.cpp:31:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/molreport.cpp:21:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen3d.cpp:20:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 23%] Building CXX object src/formats/CMakeFiles/inchiformat.dir/getinchi.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dinchiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/inchiformat.dir/getinchi.cpp.o -MF CMakeFiles/inchiformat.dir/getinchi.cpp.o.d -o CMakeFiles/inchiformat.dir/getinchi.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/getinchi.cpp
[ 23%] Linking CXX shared module ../../lib/i386-linux-gnu/molreport.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/molreport.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/molreport.so CMakeFiles/molreport.dir/molreport.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
[ 24%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/largest.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/largest.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/largest.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/largest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/largest.cpp
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 24%] Built target molreport
make -f src/formats/CMakeFiles/nulformat.dir/build.make src/formats/CMakeFiles/nulformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/nulformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/nulformat.dir/build.make src/formats/CMakeFiles/nulformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 24%] Building CXX object src/formats/CMakeFiles/nulformat.dir/nulformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dnulformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/nulformat.dir/nulformat.cpp.o -MF CMakeFiles/nulformat.dir/nulformat.cpp.o.d -o CMakeFiles/nulformat.dir/nulformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/nulformat.cpp
[ 24%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/loader.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/loader.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/loader.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/loader.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/loader.cpp
[ 24%] Building CXX object src/formats/CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dinchiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o -MF CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o.d -o CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/unique.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/largest.cpp:19:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/nulformat.cpp:14:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 24%] Linking CXX shared module ../../lib/i386-linux-gnu/MNAformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/MNAformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/MNAformat.so CMakeFiles/MNAformat.dir/MNAformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/unique.cpp:19:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/loader.cpp:24:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/loader.cpp:19:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 24%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/neutralize.cpp
[ 24%] Built target MNAformat
make -f src/formats/CMakeFiles/painterformat.dir/build.make src/formats/CMakeFiles/painterformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/painterformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/painterformat.dir/build.make src/formats/CMakeFiles/painterformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 24%] Building CXX object src/formats/CMakeFiles/painterformat.dir/painterformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpainterformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/painterformat.dir/painterformat.cpp.o -MF CMakeFiles/painterformat.dir/painterformat.cpp.o.d -o CMakeFiles/painterformat.dir/painterformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/painterformat.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/unique.cpp:23:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/inchiformat.h:134:19: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
134 | : public std::binary_function<const std::string&, const std::string&, bool>
| ^~~~~~~~~~~~~~~
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 25%] Linking CXX shared module ../../lib/i386-linux-gnu/nulformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/nulformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/nulformat.so CMakeFiles/nulformat.dir/nulformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 25%] Built target nulformat
make -f src/formats/CMakeFiles/povrayformat.dir/build.make src/formats/CMakeFiles/povrayformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/povrayformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/povrayformat.dir/build.make src/formats/CMakeFiles/povrayformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 25%] Building CXX object src/formats/CMakeFiles/povrayformat.dir/povrayformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpovrayformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/povrayformat.dir/povrayformat.cpp.o -MF CMakeFiles/povrayformat.dir/povrayformat.cpp.o.d -o CMakeFiles/povrayformat.dir/povrayformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/povrayformat.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/neutralize.cpp:19:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/painterformat.cpp:19:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 25%] Linking CXX shared module ../../lib/i386-linux-gnu/inchiformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/inchiformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/inchiformat.so CMakeFiles/inchiformat.dir/inchiformat.cpp.o CMakeFiles/inchiformat.dir/getinchi.cpp.o CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 25%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opsplit.cpp
[ 25%] Built target inchiformat
[ 25%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/optransform.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/povrayformat.cpp:23:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 26%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/partialcharges.cpp
/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/povrayformat.cpp: In function 'void OpenBabel::OutputCSTBonds(std::ostream&, OBMol&, std::string)':
/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/povrayformat.cpp:526:78: warning: 'std::binder1st<_Operation> std::bind1st(const _Operation&, const _Tp&) [with _Operation = equal_to<char>; _Tp = char]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations]
526 | bond_type.erase(remove_if(bond_type.begin(), bond_type.end(), bind1st(equal_to<char>(), '.')), bond_type.end());
| ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/stl_function.h:1438:
/usr/include/c++/12/backward/binders.h:136:5: note: declared here
136 | bind1st(const _Operation& __fn, const _Tp& __x)
| ^~~~~~~
/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/povrayformat.cpp:587:78: warning: 'std::binder1st<_Operation> std::bind1st(const _Operation&, const _Tp&) [with _Operation = equal_to<char>; _Tp = char]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations]
587 | bond_type.erase(remove_if(bond_type.begin(), bond_type.end(), bind1st(equal_to<char>(), '.')), bond_type.end());
| ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~
/usr/include/c++/12/backward/binders.h:136:5: note: declared here
136 | bind1st(const _Operation& __fn, const _Tp& __x)
| ^~~~~~~
[ 26%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/readconformers.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opsplit.cpp:19:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 27%] Building CXX object src/formats/CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpainterformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o -MF CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o.d -o CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/commandpainter.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/partialcharges.cpp:20:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/optransform.h:21,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/optransform.cpp:19:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/parsmart.h:23,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/phmodel.h:23,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/optransform.h:19:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/readconformers.cpp:19:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 27%] Linking CXX shared module ../../lib/i386-linux-gnu/painterformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/painterformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/painterformat.so CMakeFiles/painterformat.dir/painterformat.cpp.o CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
[ 27%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/sort.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/sort.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/sort.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/sort.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/sort.cpp
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 27%] Built target painterformat
make -f src/formats/CMakeFiles/reportformat.dir/build.make src/formats/CMakeFiles/reportformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/reportformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 27%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o
make -f src/formats/CMakeFiles/reportformat.dir/build.make src/formats/CMakeFiles/reportformat.dir/build
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opisomorph.cpp
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 27%] Building CXX object src/formats/CMakeFiles/reportformat.dir/reportformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dreportformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/reportformat.dir/reportformat.cpp.o -MF CMakeFiles/reportformat.dir/reportformat.cpp.o.d -o CMakeFiles/reportformat.dir/reportformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/reportformat.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/sort.cpp:19:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 28%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o -MF CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o.d -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldmmff94.cpp
/build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/sort.cpp:32:28: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
32 | struct Order : public std::binary_function<std::pair<OBBase*,T>, std::pair<OBBase*,T>, bool>
| ^~~~~~~~~~~~~~~
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 28%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/ophighlight.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/reportformat.cpp:23:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opisomorph.h:15,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opisomorph.cpp:17:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/parsmart.h:23,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opisomorph.cpp:15:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 29%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/xout.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/xout.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/xout.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/xout.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/xout.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldmmff94.cpp:31:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 30%] Linking CXX shared module ../../lib/i386-linux-gnu/povrayformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/povrayformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/povrayformat.so CMakeFiles/povrayformat.dir/povrayformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/ophighlight.cpp:17:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/parsmart.h:23,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/ophighlight.cpp:16:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/xout.cpp:19:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 30%] Built target povrayformat
make -f src/formats/CMakeFiles/svgformat.dir/build.make src/formats/CMakeFiles/svgformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/svgformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/svgformat.dir/build.make src/formats/CMakeFiles/svgformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 30%] Building CXX object src/formats/CMakeFiles/svgformat.dir/svgformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dsvgformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/svgformat.dir/svgformat.cpp.o -MF CMakeFiles/svgformat.dir/svgformat.cpp.o.d -o CMakeFiles/svgformat.dir/svgformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/svgformat.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/svgformat.cpp:15:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 30%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/conformer.cpp
[ 30%] Linking CXX shared module ../../lib/i386-linux-gnu/reportformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/reportformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/reportformat.so CMakeFiles/reportformat.dir/reportformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 30%] Built target reportformat
[ 30%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opalign.cpp
[ 30%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opconfab.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/conformer.cpp:32:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/conformer.cpp:29:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opalign.cpp:20:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opalign.cpp:19:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
make -f src/formats/CMakeFiles/textformat.dir/build.make src/formats/CMakeFiles/textformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/textformat.dir/DependInfo.cmake --color=
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opconfab.cpp:23:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opconfab.cpp:22:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/textformat.dir/build.make src/formats/CMakeFiles/textformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 30%] Building CXX object src/formats/CMakeFiles/textformat.dir/textformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dtextformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/textformat.dir/textformat.cpp.o -MF CMakeFiles/textformat.dir/textformat.cpp.o.d -o CMakeFiles/textformat.dir/textformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/textformat.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/textformat.cpp:14:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 30%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qeq.cpp
[ 31%] Linking CXX shared module ../../lib/i386-linux-gnu/textformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/textformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/textformat.so CMakeFiles/textformat.dir/textformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 31%] Built target textformat
make -f src/formats/CMakeFiles/titleformat.dir/build.make src/formats/CMakeFiles/titleformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/titleformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/titleformat.dir/build.make src/formats/CMakeFiles/titleformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 32%] Building CXX object src/formats/CMakeFiles/titleformat.dir/titleformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dtitleformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/titleformat.dir/titleformat.cpp.o -MF CMakeFiles/titleformat.dir/titleformat.cpp.o.d -o CMakeFiles/titleformat.dir/titleformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/titleformat.cpp
make -f src/formats/CMakeFiles/confabreport.dir/build.make src/formats/CMakeFiles/confabreport.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/confabreport.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/confabreport.dir/build.make src/formats/CMakeFiles/confabreport.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 33%] Building CXX object src/formats/CMakeFiles/confabreport.dir/confabreport.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dconfabreport_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/confabreport.dir/confabreport.cpp.o -MF CMakeFiles/confabreport.dir/confabreport.cpp.o.d -o CMakeFiles/confabreport.dir/confabreport.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/confabreport.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qeq.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qeq.cpp:21:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 33%] Linking CXX shared module ../../lib/i386-linux-gnu/svgformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/svgformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/svgformat.so CMakeFiles/svgformat.dir/svgformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/titleformat.cpp:19:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
make -f src/formats/CMakeFiles/pngformat.dir/build.make src/formats/CMakeFiles/pngformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pngformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/pngformat.dir/build.make src/formats/CMakeFiles/pngformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 33%] Building CXX object src/formats/CMakeFiles/pngformat.dir/pngformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpngformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/pngformat.dir/pngformat.cpp.o -MF CMakeFiles/pngformat.dir/pngformat.cpp.o.d -o CMakeFiles/pngformat.dir/pngformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pngformat.cpp
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 33%] Built target svgformat
make -f src/formats/CMakeFiles/acesformat.dir/build.make src/formats/CMakeFiles/acesformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/acesformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/acesformat.dir/build.make src/formats/CMakeFiles/acesformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 33%] Building CXX object src/formats/CMakeFiles/acesformat.dir/acesformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dacesformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/acesformat.dir/acesformat.cpp.o -MF CMakeFiles/acesformat.dir/acesformat.cpp.o.d -o CMakeFiles/acesformat.dir/acesformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acesformat.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/confabreport.cpp:34:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 33%] Linking CXX shared module ../lib/i386-linux-gnu/plugin_ops.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_ops.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/i386-linux-gnu/plugin_ops.so CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o CMakeFiles/plugin_ops.dir/ops/largest.cpp.o CMakeFiles/plugin_ops.dir/ops/loader.cpp.o CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o CMakeFiles/plugin_ops.dir/ops/sort.cpp.o CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o CMakeFiles/plugin_ops.dir/ops/xout.cpp.o CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/i386-linux-gnu/libopenbabel.so.7.0.0
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acesformat.cpp:20:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pngformat.cpp:19:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pngformat.cpp:13:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 33%] Linking CXX shared module ../../lib/i386-linux-gnu/titleformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/titleformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/titleformat.so CMakeFiles/titleformat.dir/titleformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 33%] Built target plugin_ops
make -f src/formats/CMakeFiles/abinitformat.dir/build.make src/formats/CMakeFiles/abinitformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/abinitformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/abinitformat.dir/build.make src/formats/CMakeFiles/abinitformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 33%] Building CXX object src/formats/CMakeFiles/abinitformat.dir/abinitformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dabinitformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/abinitformat.dir/abinitformat.cpp.o -MF CMakeFiles/abinitformat.dir/abinitformat.cpp.o.d -o CMakeFiles/abinitformat.dir/abinitformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/abinitformat.cpp
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 33%] Built target titleformat
make -f src/formats/CMakeFiles/adfformat.dir/build.make src/formats/CMakeFiles/adfformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/adfformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/adfformat.dir/build.make src/formats/CMakeFiles/adfformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 33%] Building CXX object src/formats/CMakeFiles/adfformat.dir/adfformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dadfformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/adfformat.dir/adfformat.cpp.o -MF CMakeFiles/adfformat.dir/adfformat.cpp.o.d -o CMakeFiles/adfformat.dir/adfformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/adfformat.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/abinitformat.cpp:16:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 33%] Linking CXX shared module ../../lib/i386-linux-gnu/pngformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pngformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/pngformat.so CMakeFiles/pngformat.dir/pngformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/adfformat.cpp:35:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/istream:38,
from /usr/include/c++/12/fstream:38,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/adfformat.cpp:29:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 33%] Built target pngformat
make -f src/formats/CMakeFiles/aoforceformat.dir/build.make src/formats/CMakeFiles/aoforceformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/aoforceformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/aoforceformat.dir/build.make src/formats/CMakeFiles/aoforceformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 33%] Building CXX object src/formats/CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Daoforceformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o -MF CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o.d -o CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/aoforceformat.cpp
[ 34%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qtpie.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/aoforceformat.cpp:17:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 34%] Linking CXX shared module ../../lib/i386-linux-gnu/acesformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/acesformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/acesformat.so CMakeFiles/acesformat.dir/acesformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
[ 34%] Linking CXX shared module ../../lib/i386-linux-gnu/confabreport.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/confabreport.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/confabreport.so CMakeFiles/confabreport.dir/confabreport.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qtpie.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qtpie.cpp:21:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 34%] Built target acesformat
make -f src/formats/CMakeFiles/castepformat.dir/build.make src/formats/CMakeFiles/castepformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/castepformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/castepformat.dir/build.make src/formats/CMakeFiles/castepformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 34%] Building CXX object src/formats/CMakeFiles/castepformat.dir/castepformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcastepformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/castepformat.dir/castepformat.cpp.o -MF CMakeFiles/castepformat.dir/castepformat.cpp.o.d -o CMakeFiles/castepformat.dir/castepformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/castepformat.cpp
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 34%] Built target confabreport
make -f src/formats/CMakeFiles/crystal09format.dir/build.make src/formats/CMakeFiles/crystal09format.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/crystal09format.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/crystal09format.dir/build.make src/formats/CMakeFiles/crystal09format.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 34%] Building CXX object src/formats/CMakeFiles/crystal09format.dir/crystal09format.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcrystal09format_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/crystal09format.dir/crystal09format.cpp.o -MF CMakeFiles/crystal09format.dir/crystal09format.cpp.o.d -o CMakeFiles/crystal09format.dir/crystal09format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/crystal09format.cpp
[ 34%] Linking CXX shared module ../../lib/i386-linux-gnu/abinitformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/abinitformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/abinitformat.so CMakeFiles/abinitformat.dir/abinitformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 34%] Built target abinitformat
make -f src/formats/CMakeFiles/daltonformat.dir/build.make src/formats/CMakeFiles/daltonformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/daltonformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/daltonformat.dir/build.make src/formats/CMakeFiles/daltonformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 35%] Building CXX object src/formats/CMakeFiles/daltonformat.dir/daltonformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Ddaltonformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/daltonformat.dir/daltonformat.cpp.o -MF CMakeFiles/daltonformat.dir/daltonformat.cpp.o.d -o CMakeFiles/daltonformat.dir/daltonformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/daltonformat.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/crystal09format.cpp:21:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/istream:38,
from /usr/include/c++/12/fstream:38,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/crystal09format.cpp:15:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/castepformat.cpp:16:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/daltonformat.cpp:15:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 35%] Linking CXX shared module ../../lib/i386-linux-gnu/aoforceformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/aoforceformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/aoforceformat.so CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 35%] Built target aoforceformat
make -f src/formats/CMakeFiles/dmolformat.dir/build.make src/formats/CMakeFiles/dmolformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/dmolformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/dmolformat.dir/build.make src/formats/CMakeFiles/dmolformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 35%] Building CXX object src/formats/CMakeFiles/dmolformat.dir/dmolformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Ddmolformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/dmolformat.dir/dmolformat.cpp.o -MF CMakeFiles/dmolformat.dir/dmolformat.cpp.o.d -o CMakeFiles/dmolformat.dir/dmolformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/dmolformat.cpp
[ 35%] Linking CXX shared module ../../lib/i386-linux-gnu/daltonformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/daltonformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/daltonformat.so CMakeFiles/daltonformat.dir/daltonformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
[ 35%] Linking CXX shared module ../../lib/i386-linux-gnu/castepformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/castepformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/castepformat.so CMakeFiles/castepformat.dir/castepformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 35%] Built target daltonformat
make -f src/formats/CMakeFiles/fchkformat.dir/build.make src/formats/CMakeFiles/fchkformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fchkformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/fchkformat.dir/build.make src/formats/CMakeFiles/fchkformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 35%] Building CXX object src/formats/CMakeFiles/fchkformat.dir/fchkformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfchkformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/fchkformat.dir/fchkformat.cpp.o -MF CMakeFiles/fchkformat.dir/fchkformat.cpp.o.d -o CMakeFiles/fchkformat.dir/fchkformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 35%] Built target castepformat
make -f src/formats/CMakeFiles/fhiaimsformat.dir/build.make src/formats/CMakeFiles/fhiaimsformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fhiaimsformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/fhiaimsformat.dir/build.make src/formats/CMakeFiles/fhiaimsformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 35%] Building CXX object src/formats/CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfhiaimsformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o -MF CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o.d -o CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fhiaimsformat.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/dmolformat.cpp:16:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 35%] Linking CXX shared module ../../lib/i386-linux-gnu/crystal09format.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/crystal09format.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/crystal09format.so CMakeFiles/crystal09format.dir/crystal09format.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 35%] Built target crystal09format
make -f src/formats/CMakeFiles/gamessformat.dir/build.make src/formats/CMakeFiles/gamessformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gamessformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/gamessformat.dir/build.make src/formats/CMakeFiles/gamessformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 35%] Building CXX object src/formats/CMakeFiles/gamessformat.dir/gamessformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgamessformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/gamessformat.dir/gamessformat.cpp.o -MF CMakeFiles/gamessformat.dir/gamessformat.cpp.o.d -o CMakeFiles/gamessformat.dir/gamessformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessformat.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fhiaimsformat.cpp:15:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp:24:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/functional:49,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp:16:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 35%] Linking CXX shared module ../../lib/i386-linux-gnu/adfformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/adfformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/adfformat.so CMakeFiles/adfformat.dir/adfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 35%] Built target adfformat
make -f src/formats/CMakeFiles/gaussformat.dir/build.make src/formats/CMakeFiles/gaussformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gaussformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/gaussformat.dir/build.make src/formats/CMakeFiles/gaussformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 35%] Building CXX object src/formats/CMakeFiles/gaussformat.dir/gaussformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgaussformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/gaussformat.dir/gaussformat.cpp.o -MF CMakeFiles/gaussformat.dir/gaussformat.cpp.o.d -o CMakeFiles/gaussformat.dir/gaussformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gaussformat.cpp
/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp: In member function 'virtual bool OpenBabel::FCHKFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)':
/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp:668:43: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = less_equal<int>; _Tp = int]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations]
668 | bind2nd(less_equal<int>(), 0)) ||
| ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/stl_function.h:1438:
/usr/include/c++/12/backward/binders.h:172:5: note: declared here
172 | bind2nd(const _Operation& __fn, const _Tp& __x)
| ^~~~~~~
/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp:671:43: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = greater<int>; _Tp = int]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations]
671 | bind2nd(greater<int>(), MxBond)) ||
| ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~
/usr/include/c++/12/backward/binders.h:172:5: note: declared here
172 | bind2nd(const _Operation& __fn, const _Tp& __x)
| ^~~~~~~
/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp:674:43: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = less<int>; _Tp = int]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations]
674 | bind2nd(less<int>(), 0)) ||
| ~~~~~~~^~~~~~~~~~~~~~~~
/usr/include/c++/12/backward/binders.h:172:5: note: declared here
172 | bind2nd(const _Operation& __fn, const _Tp& __x)
| ^~~~~~~
/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp:677:43: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = greater<int>; _Tp = int]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations]
677 | bind2nd(greater<int>(), Natoms)))
| ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~
/usr/include/c++/12/backward/binders.h:172:5: note: declared here
172 | bind2nd(const _Operation& __fn, const _Tp& __x)
| ^~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessformat.cpp:19:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gaussformat.cpp:19:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/istream:38,
from /usr/include/c++/12/fstream:38,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/data.h:27,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gaussformat.cpp:17:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 36%] Linking CXX shared module ../../lib/i386-linux-gnu/dmolformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/dmolformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/dmolformat.so CMakeFiles/dmolformat.dir/dmolformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 36%] Built target dmolformat
make -f src/formats/CMakeFiles/gausscubeformat.dir/build.make src/formats/CMakeFiles/gausscubeformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gausscubeformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/gausscubeformat.dir/build.make src/formats/CMakeFiles/gausscubeformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 37%] Building CXX object src/formats/CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgausscubeformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o -MF CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o.d -o CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausscubeformat.cpp
[ 37%] Linking CXX shared module ../../lib/i386-linux-gnu/fhiaimsformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fhiaimsformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/fhiaimsformat.so CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausscubeformat.cpp:29:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/istream:38,
from /usr/include/c++/12/sstream:38,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausscubeformat.cpp:25:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 37%] Built target fhiaimsformat
make -f src/formats/CMakeFiles/gausszmatformat.dir/build.make src/formats/CMakeFiles/gausszmatformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gausszmatformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/gausszmatformat.dir/build.make src/formats/CMakeFiles/gausszmatformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 37%] Building CXX object src/formats/CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgausszmatformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o -MF CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o.d -o CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausszmatformat.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausszmatformat.cpp:16:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 37%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o -MF CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o.d -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.cpp
[ 37%] Linking CXX shared module ../../lib/i386-linux-gnu/fchkformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fchkformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/fchkformat.so CMakeFiles/fchkformat.dir/fchkformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 37%] Built target fchkformat
make -f src/formats/CMakeFiles/gulpformat.dir/build.make src/formats/CMakeFiles/gulpformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gulpformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/gulpformat.dir/build.make src/formats/CMakeFiles/gulpformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 37%] Building CXX object src/formats/CMakeFiles/gulpformat.dir/gulpformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgulpformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/gulpformat.dir/gulpformat.cpp.o -MF CMakeFiles/gulpformat.dir/gulpformat.cpp.o.d -o CMakeFiles/gulpformat.dir/gulpformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gulpformat.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.h:24,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.cpp:32:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.cpp:21:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gulpformat.cpp:16:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 38%] Linking CXX shared module ../../lib/i386-linux-gnu/gausszmatformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gausszmatformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/gausszmatformat.so CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 38%] Built target gausszmatformat
make -f src/formats/CMakeFiles/hinformat.dir/build.make src/formats/CMakeFiles/hinformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/hinformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/hinformat.dir/build.make src/formats/CMakeFiles/hinformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 38%] Building CXX object src/formats/CMakeFiles/hinformat.dir/hinformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dhinformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/hinformat.dir/hinformat.cpp.o -MF CMakeFiles/hinformat.dir/hinformat.cpp.o.d -o CMakeFiles/hinformat.dir/hinformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/hinformat.cpp
[ 38%] Linking CXX shared module ../../lib/i386-linux-gnu/gausscubeformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gausscubeformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/gausscubeformat.so CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/hinformat.cpp:17:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 38%] Built target gausscubeformat
make -f src/formats/CMakeFiles/jaguarformat.dir/build.make src/formats/CMakeFiles/jaguarformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/jaguarformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/jaguarformat.dir/build.make src/formats/CMakeFiles/jaguarformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 39%] Building CXX object src/formats/CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Djaguarformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o -MF CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o.d -o CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/jaguarformat.cpp
[ 39%] Linking CXX shared module ../../lib/i386-linux-gnu/gamessformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gamessformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/gamessformat.so CMakeFiles/gamessformat.dir/gamessformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 39%] Built target gamessformat
make -f src/formats/CMakeFiles/molproformat.dir/build.make src/formats/CMakeFiles/molproformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/molproformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/molproformat.dir/build.make src/formats/CMakeFiles/molproformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 40%] Building CXX object src/formats/CMakeFiles/molproformat.dir/molproformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmolproformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/molproformat.dir/molproformat.cpp.o -MF CMakeFiles/molproformat.dir/molproformat.cpp.o.d -o CMakeFiles/molproformat.dir/molproformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/molproformat.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/jaguarformat.cpp:17:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/molproformat.cpp:20:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 41%] Linking CXX shared module ../../lib/i386-linux-gnu/hinformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/hinformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/hinformat.so CMakeFiles/hinformat.dir/hinformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
[ 41%] Linking CXX shared module ../../lib/i386-linux-gnu/gulpformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gulpformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/gulpformat.so CMakeFiles/gulpformat.dir/gulpformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 41%] Built target hinformat
make -f src/formats/CMakeFiles/mopacformat.dir/build.make src/formats/CMakeFiles/mopacformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mopacformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/mopacformat.dir/build.make src/formats/CMakeFiles/mopacformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 41%] Building CXX object src/formats/CMakeFiles/mopacformat.dir/mopacformat.cpp.o
[ 41%] Built target gulpformat
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmopacformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/mopacformat.dir/mopacformat.cpp.o -MF CMakeFiles/mopacformat.dir/mopacformat.cpp.o.d -o CMakeFiles/mopacformat.dir/mopacformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mopacformat.cpp
make -f src/formats/CMakeFiles/nwchemformat.dir/build.make src/formats/CMakeFiles/nwchemformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/nwchemformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/nwchemformat.dir/build.make src/formats/CMakeFiles/nwchemformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 41%] Building CXX object src/formats/CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dnwchemformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o -MF CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o.d -o CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/nwchemformat.cpp
[ 41%] Linking CXX shared module ../../lib/i386-linux-gnu/gaussformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gaussformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/gaussformat.so CMakeFiles/gaussformat.dir/gaussformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 41%] Built target gaussformat
make -f src/formats/CMakeFiles/pwscfformat.dir/build.make src/formats/CMakeFiles/pwscfformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pwscfformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/pwscfformat.dir/build.make src/formats/CMakeFiles/pwscfformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 41%] Building CXX object src/formats/CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpwscfformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o -MF CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o.d -o CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pwscfformat.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mopacformat.cpp:17:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/nwchemformat.cpp:17:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 41%] Linking CXX shared module ../../lib/i386-linux-gnu/jaguarformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/jaguarformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/jaguarformat.so CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pwscfformat.cpp:16:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 41%] Built target jaguarformat
make -f src/formats/CMakeFiles/qchemformat.dir/build.make src/formats/CMakeFiles/qchemformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/qchemformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/qchemformat.dir/build.make src/formats/CMakeFiles/qchemformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 42%] Building CXX object src/formats/CMakeFiles/qchemformat.dir/qchemformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dqchemformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/qchemformat.dir/qchemformat.cpp.o -MF CMakeFiles/qchemformat.dir/qchemformat.cpp.o.d -o CMakeFiles/qchemformat.dir/qchemformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/qchemformat.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/qchemformat.cpp:18:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/qchemformat.cpp:16:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 42%] Linking CXX shared module ../../lib/i386-linux-gnu/molproformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/molproformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/molproformat.so CMakeFiles/molproformat.dir/molproformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 42%] Built target molproformat
make -f src/formats/CMakeFiles/siestaformat.dir/build.make src/formats/CMakeFiles/siestaformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/siestaformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/siestaformat.dir/build.make src/formats/CMakeFiles/siestaformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 42%] Building CXX object src/formats/CMakeFiles/siestaformat.dir/siestaformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dsiestaformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/siestaformat.dir/siestaformat.cpp.o -MF CMakeFiles/siestaformat.dir/siestaformat.cpp.o.d -o CMakeFiles/siestaformat.dir/siestaformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/siestaformat.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/siestaformat.cpp:16:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 42%] Linking CXX shared module ../../lib/i386-linux-gnu/pwscfformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pwscfformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/pwscfformat.so CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 42%] Built target pwscfformat
make -f src/formats/CMakeFiles/turbomoleformat.dir/build.make src/formats/CMakeFiles/turbomoleformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/turbomoleformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/turbomoleformat.dir/build.make src/formats/CMakeFiles/turbomoleformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 42%] Building CXX object src/formats/CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dturbomoleformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o -MF CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o.d -o CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/turbomoleformat.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/turbomoleformat.cpp:18:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 43%] Linking CXX shared module ../../lib/i386-linux-gnu/mopacformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mopacformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/mopacformat.so CMakeFiles/mopacformat.dir/mopacformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 43%] Built target mopacformat
make -f src/formats/CMakeFiles/vaspformat.dir/build.make src/formats/CMakeFiles/vaspformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/vaspformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/vaspformat.dir/build.make src/formats/CMakeFiles/vaspformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 43%] Building CXX object src/formats/CMakeFiles/vaspformat.dir/vaspformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dvaspformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/vaspformat.dir/vaspformat.cpp.o -MF CMakeFiles/vaspformat.dir/vaspformat.cpp.o.d -o CMakeFiles/vaspformat.dir/vaspformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp
[ 43%] Linking CXX shared module ../../lib/i386-linux-gnu/qchemformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/qchemformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/qchemformat.so CMakeFiles/qchemformat.dir/qchemformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 43%] Built target qchemformat
make -f src/formats/CMakeFiles/xsfformat.dir/build.make src/formats/CMakeFiles/xsfformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xsfformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/xsfformat.dir/build.make src/formats/CMakeFiles/xsfformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 43%] Building CXX object src/formats/CMakeFiles/xsfformat.dir/xsfformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxsfformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/xsfformat.dir/xsfformat.cpp.o -MF CMakeFiles/xsfformat.dir/xsfformat.cpp.o.d -o CMakeFiles/xsfformat.dir/xsfformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xsfformat.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp:16:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 43%] Linking CXX shared module ../../lib/i386-linux-gnu/turbomoleformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/turbomoleformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/turbomoleformat.so CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 43%] Built target turbomoleformat
make -f src/formats/CMakeFiles/zindoformat.dir/build.make src/formats/CMakeFiles/zindoformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/zindoformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/zindoformat.dir/build.make src/formats/CMakeFiles/zindoformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 43%] Building CXX object src/formats/CMakeFiles/zindoformat.dir/zindoformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dzindoformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/zindoformat.dir/zindoformat.cpp.o -MF CMakeFiles/zindoformat.dir/zindoformat.cpp.o.d -o CMakeFiles/zindoformat.dir/zindoformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/zindoformat.cpp
[ 43%] Linking CXX shared module ../../lib/i386-linux-gnu/nwchemformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/nwchemformat.dir/link.txt --verbose=1
/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp: In member function 'virtual bool OpenBabel::VASPFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)':
/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp:535:35: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = not_equal_to<double>; _Tp = double]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations]
535 | std::bind2nd(std::not_equal_to<double>(), 0.0));
| ~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/stl_function.h:1438:
/usr/include/c++/12/backward/binders.h:172:5: note: declared here
172 | bind2nd(const _Operation& __fn, const _Tp& __x)
| ^~~~~~~
/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp:589:36: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = divides<double>; _Tp = double]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations]
589 | std::bind2nd(std::divides<double>(), max / 100.0));
| ~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
/usr/include/c++/12/backward/binders.h:172:5: note: declared here
172 | bind2nd(const _Operation& __fn, const _Tp& __x)
| ^~~~~~~
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/nwchemformat.so CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xsfformat.cpp:16:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 43%] Built target nwchemformat
make -f src/formats/CMakeFiles/maeformat.dir/build.make src/formats/CMakeFiles/maeformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/maeformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/maeformat.dir/build.make src/formats/CMakeFiles/maeformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 43%] Building CXX object src/formats/CMakeFiles/maeformat.dir/maeformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmaeformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/maeformat.dir/maeformat.cpp.o -MF CMakeFiles/maeformat.dir/maeformat.cpp.o.d -o CMakeFiles/maeformat.dir/maeformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/maeformat.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/zindoformat.cpp:16:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 44%] Linking CXX shared module ../../lib/i386-linux-gnu/siestaformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/siestaformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/siestaformat.so CMakeFiles/siestaformat.dir/siestaformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/maeformat.cpp:19:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 44%] Built target siestaformat
make -f src/formats/CMakeFiles/gamessukformat.dir/build.make src/formats/CMakeFiles/gamessukformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gamessukformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/gamessukformat.dir/build.make src/formats/CMakeFiles/gamessukformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 44%] Building CXX object src/formats/CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgamessukformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o -MF CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o.d -o CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp
[ 44%] Linking CXX shared module ../lib/i386-linux-gnu/plugin_forcefields.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_forcefields.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/i386-linux-gnu/plugin_forcefields.so CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/i386-linux-gnu/libopenbabel.so.7.0.0
[ 45%] Linking CXX shared module ../../lib/i386-linux-gnu/zindoformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/zindoformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/zindoformat.so CMakeFiles/zindoformat.dir/zindoformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp:14:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 45%] Linking CXX shared module ../../lib/i386-linux-gnu/xsfformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xsfformat.dir/link.txt --verbose=1
[ 45%] Built target plugin_forcefields
make -f src/formats/CMakeFiles/orcaformat.dir/build.make src/formats/CMakeFiles/orcaformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/orcaformat.dir/DependInfo.cmake --color=
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/xsfformat.so CMakeFiles/xsfformat.dir/xsfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/orcaformat.dir/build.make src/formats/CMakeFiles/orcaformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 45%] Built target zindoformat
make -f src/formats/CMakeFiles/APIInterface.dir/build.make src/formats/CMakeFiles/APIInterface.dir/depend
[ 46%] Building CXX object src/formats/CMakeFiles/orcaformat.dir/orcaformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dorcaformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/orcaformat.dir/orcaformat.cpp.o -MF CMakeFiles/orcaformat.dir/orcaformat.cpp.o.d -o CMakeFiles/orcaformat.dir/orcaformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/orcaformat.cpp
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/APIInterface.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/APIInterface.dir/build.make src/formats/CMakeFiles/APIInterface.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 46%] Building CXX object src/formats/CMakeFiles/APIInterface.dir/APIInterface.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DAPIInterface_EXPORTS -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/APIInterface.dir/APIInterface.cpp.o -MF CMakeFiles/APIInterface.dir/APIInterface.cpp.o.d -o CMakeFiles/APIInterface.dir/APIInterface.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/APIInterface.cpp
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 46%] Built target xsfformat
make -f src/formats/CMakeFiles/CSRformat.dir/build.make src/formats/CMakeFiles/CSRformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CSRformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/CSRformat.dir/build.make src/formats/CMakeFiles/CSRformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 46%] Building CXX object src/formats/CMakeFiles/CSRformat.dir/CSRformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DCSRformat_EXPORTS -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/CSRformat.dir/CSRformat.cpp.o -MF CMakeFiles/CSRformat.dir/CSRformat.cpp.o.d -o CMakeFiles/CSRformat.dir/CSRformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/CSRformat.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/APIInterface.cpp:19:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/orcaformat.cpp:18:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/CSRformat.cpp:17:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 46%] Linking CXX shared module ../../lib/i386-linux-gnu/APIInterface.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/APIInterface.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/APIInterface.so CMakeFiles/APIInterface.dir/APIInterface.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 46%] Built target APIInterface
make -f src/formats/CMakeFiles/PQSformat.dir/build.make src/formats/CMakeFiles/PQSformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/PQSformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/PQSformat.dir/build.make src/formats/CMakeFiles/PQSformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 46%] Building CXX object src/formats/CMakeFiles/PQSformat.dir/PQSformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DPQSformat_EXPORTS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/PQSformat.dir/PQSformat.cpp.o -MF CMakeFiles/PQSformat.dir/PQSformat.cpp.o.d -o CMakeFiles/PQSformat.dir/PQSformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/PQSformat.cpp
[ 46%] Linking CXX shared module ../../lib/i386-linux-gnu/CSRformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/CSRformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/CSRformat.so CMakeFiles/CSRformat.dir/CSRformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 46%] Built target CSRformat
make -f src/formats/CMakeFiles/MCDLformat.dir/build.make src/formats/CMakeFiles/MCDLformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/MCDLformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/MCDLformat.dir/build.make src/formats/CMakeFiles/MCDLformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 47%] Building CXX object src/formats/CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMCDLformat_EXPORTS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o -MF CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o.d -o CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/MCDLformat.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/PQSformat.cpp:16:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/MCDLformat.cpp:21:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 47%] Linking CXX shared module ../../lib/i386-linux-gnu/vaspformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/vaspformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/vaspformat.so CMakeFiles/vaspformat.dir/vaspformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 47%] Built target vaspformat
make -f src/formats/CMakeFiles/alchemyformat.dir/build.make src/formats/CMakeFiles/alchemyformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/alchemyformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/alchemyformat.dir/build.make src/formats/CMakeFiles/alchemyformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 47%] Building CXX object src/formats/CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dalchemyformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o -MF CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o.d -o CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/alchemyformat.cpp
[ 48%] Linking CXX shared module ../../lib/i386-linux-gnu/PQSformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/PQSformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/PQSformat.so CMakeFiles/PQSformat.dir/PQSformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 48%] Built target PQSformat
make -f src/formats/CMakeFiles/acrformat.dir/build.make src/formats/CMakeFiles/acrformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/acrformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/acrformat.dir/build.make src/formats/CMakeFiles/acrformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 49%] Building CXX object src/formats/CMakeFiles/acrformat.dir/acrformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dacrformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/acrformat.dir/acrformat.cpp.o -MF CMakeFiles/acrformat.dir/acrformat.cpp.o.d -o CMakeFiles/acrformat.dir/acrformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acrformat.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/alchemyformat.cpp:17:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acrformat.cpp:26:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acrformat.cpp:23:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 50%] Linking CXX shared module ../../lib/i386-linux-gnu/alchemyformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/alchemyformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/alchemyformat.so CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
[ 50%] Linking CXX shared module ../../lib/i386-linux-gnu/maeformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/maeformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/maeformat.so CMakeFiles/maeformat.dir/maeformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 50%] Built target alchemyformat
make -f src/formats/CMakeFiles/amberformat.dir/build.make src/formats/CMakeFiles/amberformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/amberformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 50%] Built target maeformat
make -f src/formats/CMakeFiles/amberformat.dir/build.make src/formats/CMakeFiles/amberformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/balstformat.dir/build.make src/formats/CMakeFiles/balstformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/balstformat.dir/DependInfo.cmake --color=
[ 50%] Building CXX object src/formats/CMakeFiles/amberformat.dir/amberformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Damberformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/amberformat.dir/amberformat.cpp.o -MF CMakeFiles/amberformat.dir/amberformat.cpp.o.d -o CMakeFiles/amberformat.dir/amberformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/amberformat.cpp
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/balstformat.dir/build.make src/formats/CMakeFiles/balstformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 50%] Building CXX object src/formats/CMakeFiles/balstformat.dir/balstformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbalstformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/balstformat.dir/balstformat.cpp.o -MF CMakeFiles/balstformat.dir/balstformat.cpp.o.d -o CMakeFiles/balstformat.dir/balstformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/balstformat.cpp
[ 50%] Linking CXX shared module ../../lib/i386-linux-gnu/acrformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/acrformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/acrformat.so CMakeFiles/acrformat.dir/acrformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make -f src/formats/CMakeFiles/bgfformat.dir/build.make src/formats/CMakeFiles/bgfformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/bgfformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/bgfformat.dir/build.make src/formats/CMakeFiles/bgfformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 51%] Building CXX object src/formats/CMakeFiles/bgfformat.dir/bgfformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbgfformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/bgfformat.dir/bgfformat.cpp.o -MF CMakeFiles/bgfformat.dir/bgfformat.cpp.o.d -o CMakeFiles/bgfformat.dir/bgfformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/bgfformat.cpp
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 51%] Built target acrformat
make -f src/formats/CMakeFiles/boxformat.dir/build.make src/formats/CMakeFiles/boxformat.dir/depend
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/balstformat.cpp:17:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/boxformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/boxformat.dir/build.make src/formats/CMakeFiles/boxformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/amberformat.cpp:17:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 51%] Building CXX object src/formats/CMakeFiles/boxformat.dir/boxformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dboxformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/boxformat.dir/boxformat.cpp.o -MF CMakeFiles/boxformat.dir/boxformat.cpp.o.d -o CMakeFiles/boxformat.dir/boxformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/boxformat.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/bgfformat.cpp:17:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 51%] Linking CXX shared module ../../lib/i386-linux-gnu/orcaformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/orcaformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/orcaformat.so CMakeFiles/orcaformat.dir/orcaformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/boxformat.cpp:17:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 51%] Built target orcaformat
make -f src/formats/CMakeFiles/cacaoformat.dir/build.make src/formats/CMakeFiles/cacaoformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cacaoformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/cacaoformat.dir/build.make src/formats/CMakeFiles/cacaoformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 52%] Building CXX object src/formats/CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcacaoformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o -MF CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o.d -o CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cacaoformat.cpp
[ 52%] Linking CXX shared module ../../lib/i386-linux-gnu/amberformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/amberformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/amberformat.so CMakeFiles/amberformat.dir/amberformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
[ 52%] Linking CXX shared module ../../lib/i386-linux-gnu/balstformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/balstformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/balstformat.so CMakeFiles/balstformat.dir/balstformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 52%] Built target amberformat
make -f src/formats/CMakeFiles/cacheformat.dir/build.make src/formats/CMakeFiles/cacheformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cacheformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/cacheformat.dir/build.make src/formats/CMakeFiles/cacheformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 52%] Building CXX object src/formats/CMakeFiles/cacheformat.dir/cacheformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcacheformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/cacheformat.dir/cacheformat.cpp.o -MF CMakeFiles/cacheformat.dir/cacheformat.cpp.o.d -o CMakeFiles/cacheformat.dir/cacheformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cacheformat.cpp
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 52%] Built target balstformat
make -f src/formats/CMakeFiles/carformat.dir/build.make src/formats/CMakeFiles/carformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/carformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/carformat.dir/build.make src/formats/CMakeFiles/carformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 52%] Building CXX object src/formats/CMakeFiles/carformat.dir/carformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcarformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/carformat.dir/carformat.cpp.o -MF CMakeFiles/carformat.dir/carformat.cpp.o.d -o CMakeFiles/carformat.dir/carformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/carformat.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cacaoformat.cpp:17:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 52%] Linking CXX shared module ../../lib/i386-linux-gnu/gamessukformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gamessukformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/gamessukformat.so CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 52%] Built target gamessukformat
make -f src/formats/CMakeFiles/cccformat.dir/build.make src/formats/CMakeFiles/cccformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cccformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/cccformat.dir/build.make src/formats/CMakeFiles/cccformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 52%] Building CXX object src/formats/CMakeFiles/cccformat.dir/cccformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcccformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/cccformat.dir/cccformat.cpp.o -MF CMakeFiles/cccformat.dir/cccformat.cpp.o.d -o CMakeFiles/cccformat.dir/cccformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cccformat.cpp
[ 52%] Linking CXX shared module ../../lib/i386-linux-gnu/boxformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/boxformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/boxformat.so CMakeFiles/boxformat.dir/boxformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cacheformat.cpp:16:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/carformat.cpp:18:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 52%] Linking CXX shared module ../../lib/i386-linux-gnu/bgfformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/bgfformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/bgfformat.so CMakeFiles/bgfformat.dir/bgfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 52%] Built target boxformat
make -f src/formats/CMakeFiles/chem3dformat.dir/build.make src/formats/CMakeFiles/chem3dformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chem3dformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/chem3dformat.dir/build.make src/formats/CMakeFiles/chem3dformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 52%] Building CXX object src/formats/CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchem3dformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o -MF CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o.d -o CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chem3dformat.cpp
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 52%] Built target bgfformat
make -f src/formats/CMakeFiles/chemdrawct.dir/build.make src/formats/CMakeFiles/chemdrawct.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemdrawct.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/chemdrawct.dir/build.make src/formats/CMakeFiles/chemdrawct.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 52%] Building CXX object src/formats/CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemdrawct_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o -MF CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o.d -o CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemdrawct.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cccformat.cpp:17:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 52%] Linking CXX shared module ../../lib/i386-linux-gnu/cacaoformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cacaoformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/cacaoformat.so CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chem3dformat.cpp:18:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/math/matrix3x3.h:24,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chem3dformat.cpp:17:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 52%] Linking CXX shared module ../../lib/i386-linux-gnu/cacheformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cacheformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/cacheformat.so CMakeFiles/cacheformat.dir/cacheformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemdrawct.cpp:16:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 52%] Built target cacaoformat
make -f src/formats/CMakeFiles/chemtoolformat.dir/build.make src/formats/CMakeFiles/chemtoolformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemtoolformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/chemtoolformat.dir/build.make src/formats/CMakeFiles/chemtoolformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 52%] Building CXX object src/formats/CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemtoolformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o -MF CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o.d -o CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemtoolformat.cpp
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 52%] Built target cacheformat
make -f src/formats/CMakeFiles/cifformat.dir/build.make src/formats/CMakeFiles/cifformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cifformat.dir/DependInfo.cmake --color=
[ 52%] Linking CXX shared module ../lib/i386-linux-gnu/plugin_charges.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_charges.dir/link.txt --verbose=1
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/cifformat.dir/build.make src/formats/CMakeFiles/cifformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/i386-linux-gnu/plugin_charges.so CMakeFiles/plugin_charges.dir/charges/eem.cpp.o CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o CMakeFiles/plugin_charges.dir/charges/none.cpp.o CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/i386-linux-gnu/libopenbabel.so.7.0.0
[ 53%] Building CXX object src/formats/CMakeFiles/cifformat.dir/cifformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcifformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/cifformat.dir/cifformat.cpp.o -MF CMakeFiles/cifformat.dir/cifformat.cpp.o.d -o CMakeFiles/cifformat.dir/cifformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cifformat.cpp
[ 53%] Linking CXX shared module ../../lib/i386-linux-gnu/cccformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cccformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/cccformat.so CMakeFiles/cccformat.dir/cccformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 53%] Built target cccformat
make -f src/formats/CMakeFiles/cofformat.dir/build.make src/formats/CMakeFiles/cofformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cofformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/cofformat.dir/build.make src/formats/CMakeFiles/cofformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 53%] Building CXX object src/formats/CMakeFiles/cofformat.dir/cofformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcofformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/cofformat.dir/cofformat.cpp.o -MF CMakeFiles/cofformat.dir/cofformat.cpp.o.d -o CMakeFiles/cofformat.dir/cofformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cofformat.cpp
[ 54%] Linking CXX shared module ../../lib/i386-linux-gnu/carformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/carformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/carformat.so CMakeFiles/carformat.dir/carformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemtoolformat.cpp:19:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chem3dformat.cpp: In static member function 'static bool OpenBabel::CHEM3D1Format::WriteChem3d(std::ostream&, OpenBabel::OBMol&, const char*)':
/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chem3dformat.cpp:309:52: warning: '%d' directive output may be truncated writing between 1 and 10 bytes into a region of size 4 [-Wformat-truncation=]
309 | snprintf(type_name, sizeof(type_num), "%d",type_num);
| ^~
/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chem3dformat.cpp:309:51: note: directive argument in the range [-536870912, 536873461]
309 | snprintf(type_name, sizeof(type_num), "%d",type_num);
| ^~~~
In file included from /usr/include/stdio.h:906,
from /usr/include/c++/12/cstdio:42,
from /usr/include/c++/12/ext/string_conversions.h:43,
from /usr/include/c++/12/bits/basic_string.h:3960,
from /usr/include/c++/12/string:53:
In function 'int snprintf(char*, size_t, const char*, ...)',
inlined from 'static bool OpenBabel::CHEM3D1Format::WriteChem3d(std::ostream&, OpenBabel::OBMol&, const char*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chem3dformat.cpp:309:21:
/usr/include/i386-linux-gnu/bits/stdio2.h:54:35: note: '__builtin___snprintf_chk' output between 2 and 11 bytes into a destination of size 4
54 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1,
| ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
55 | __glibc_objsize (__s), __fmt,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
56 | __va_arg_pack ());
| ~~~~~~~~~~~~~~~~~
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 54%] Built target carformat
make -f src/formats/CMakeFiles/crkformat.dir/build.make src/formats/CMakeFiles/crkformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/crkformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/crkformat.dir/build.make src/formats/CMakeFiles/crkformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 54%] Building CXX object src/formats/CMakeFiles/crkformat.dir/crkformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcrkformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/crkformat.dir/crkformat.cpp.o -MF CMakeFiles/crkformat.dir/crkformat.cpp.o.d -o CMakeFiles/crkformat.dir/crkformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/crkformat.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cifformat.cpp:24:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 55%] Linking CXX shared module ../../lib/i386-linux-gnu/chemdrawct.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemdrawct.dir/link.txt --verbose=1
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cofformat.cpp:17:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/chemdrawct.so CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 55%] Built target plugin_charges
[ 55%] Linking CXX shared module ../../lib/i386-linux-gnu/chem3dformat.so
make -f src/formats/CMakeFiles/cssrformat.dir/build.make src/formats/CMakeFiles/cssrformat.dir/depend
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chem3dformat.dir/link.txt --verbose=1
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cssrformat.dir/DependInfo.cmake --color=
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/chem3dformat.so CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/cssrformat.dir/build.make src/formats/CMakeFiles/cssrformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 55%] Building CXX object src/formats/CMakeFiles/cssrformat.dir/cssrformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcssrformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/cssrformat.dir/cssrformat.cpp.o -MF CMakeFiles/cssrformat.dir/cssrformat.cpp.o.d -o CMakeFiles/cssrformat.dir/cssrformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cssrformat.cpp
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 55%] Built target chemdrawct
make -f src/formats/CMakeFiles/dlpolyformat.dir/build.make src/formats/CMakeFiles/dlpolyformat.dir/depend
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/dlpolyformat.dir/DependInfo.cmake --color=
[ 55%] Built target chem3dformat
make -f src/formats/CMakeFiles/exyzformat.dir/build.make src/formats/CMakeFiles/exyzformat.dir/depend
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/dlpolyformat.dir/build.make src/formats/CMakeFiles/dlpolyformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/exyzformat.dir/DependInfo.cmake --color=
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 55%] Building CXX object src/formats/CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Ddlpolyformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o -MF CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o.d -o CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/dlpolyformat.cpp
make -f src/formats/CMakeFiles/exyzformat.dir/build.make src/formats/CMakeFiles/exyzformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 55%] Building CXX object src/formats/CMakeFiles/exyzformat.dir/exyzformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dexyzformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/exyzformat.dir/exyzformat.cpp.o -MF CMakeFiles/exyzformat.dir/exyzformat.cpp.o.d -o CMakeFiles/exyzformat.dir/exyzformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/exyzformat.cpp
[ 55%] Linking CXX shared module ../../lib/i386-linux-gnu/chemtoolformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemtoolformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/chemtoolformat.so CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/crkformat.cpp:16:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 55%] Built target chemtoolformat
make -f src/formats/CMakeFiles/fastsearchformat.dir/build.make src/formats/CMakeFiles/fastsearchformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fastsearchformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/fastsearchformat.dir/build.make src/formats/CMakeFiles/fastsearchformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 56%] Building CXX object src/formats/CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfastsearchformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -MF CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o.d -o CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cssrformat.cpp:17:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/exyzformat.cpp:18:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/dlpolyformat.cpp:14:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp:21:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/istream:38,
from /usr/include/c++/12/sstream:38,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp:16:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 56%] Linking CXX shared module ../../lib/i386-linux-gnu/MCDLformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/MCDLformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/MCDLformat.so CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
[ 56%] Linking CXX shared module ../../lib/i386-linux-gnu/cssrformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cssrformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/cssrformat.so CMakeFiles/cssrformat.dir/cssrformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 56%] Built target MCDLformat
make -f src/formats/CMakeFiles/fastaformat.dir/build.make src/formats/CMakeFiles/fastaformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fastaformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/fastaformat.dir/build.make src/formats/CMakeFiles/fastaformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 56%] Building CXX object src/formats/CMakeFiles/fastaformat.dir/fastaformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfastaformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/fastaformat.dir/fastaformat.cpp.o -MF CMakeFiles/fastaformat.dir/fastaformat.cpp.o.d -o CMakeFiles/fastaformat.dir/fastaformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastaformat.cpp
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 56%] Built target cssrformat
make -f src/formats/CMakeFiles/featformat.dir/build.make src/formats/CMakeFiles/featformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/featformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/featformat.dir/build.make src/formats/CMakeFiles/featformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 56%] Building CXX object src/formats/CMakeFiles/featformat.dir/featformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfeatformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/featformat.dir/featformat.cpp.o -MF CMakeFiles/featformat.dir/featformat.cpp.o.d -o CMakeFiles/featformat.dir/featformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/featformat.cpp
[ 57%] Linking CXX shared module ../../lib/i386-linux-gnu/crkformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/crkformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/crkformat.so CMakeFiles/crkformat.dir/crkformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 57%] Built target crkformat
make -f src/formats/CMakeFiles/fhformat.dir/build.make src/formats/CMakeFiles/fhformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fhformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/fhformat.dir/build.make src/formats/CMakeFiles/fhformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 57%] Building CXX object src/formats/CMakeFiles/fhformat.dir/fhformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfhformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/fhformat.dir/fhformat.cpp.o -MF CMakeFiles/fhformat.dir/fhformat.cpp.o.d -o CMakeFiles/fhformat.dir/fhformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fhformat.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastaformat.cpp:21:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/featformat.cpp:17:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 57%] Linking CXX shared module ../../lib/i386-linux-gnu/cofformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cofformat.dir/link.txt --verbose=1
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fhformat.cpp:17:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/cofformat.so CMakeFiles/cofformat.dir/cofformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 57%] Built target cofformat
make -f src/formats/CMakeFiles/fingerprintformat.dir/build.make src/formats/CMakeFiles/fingerprintformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fingerprintformat.dir/DependInfo.cmake --color=
[ 57%] Linking CXX shared module ../../lib/i386-linux-gnu/exyzformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/exyzformat.dir/link.txt --verbose=1
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/fingerprintformat.dir/build.make src/formats/CMakeFiles/fingerprintformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/exyzformat.so CMakeFiles/exyzformat.dir/exyzformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
[ 58%] Building CXX object src/formats/CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfingerprintformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o -MF CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o.d -o CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fingerprintformat.cpp
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 58%] Built target exyzformat
make -f src/formats/CMakeFiles/fpsformat.dir/build.make src/formats/CMakeFiles/fpsformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fpsformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/fpsformat.dir/build.make src/formats/CMakeFiles/fpsformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 58%] Building CXX object src/formats/CMakeFiles/fpsformat.dir/fpsformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfpsformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/fpsformat.dir/fpsformat.cpp.o -MF CMakeFiles/fpsformat.dir/fpsformat.cpp.o.d -o CMakeFiles/fpsformat.dir/fpsformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fpsformat.cpp
[ 59%] Linking CXX shared module ../../lib/i386-linux-gnu/featformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/featformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/featformat.so CMakeFiles/featformat.dir/featformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 59%] Built target featformat
make -f src/formats/CMakeFiles/freefracformat.dir/build.make src/formats/CMakeFiles/freefracformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/freefracformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/freefracformat.dir/build.make src/formats/CMakeFiles/freefracformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 59%] Building CXX object src/formats/CMakeFiles/freefracformat.dir/freefracformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfreefracformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/freefracformat.dir/freefracformat.cpp.o -MF CMakeFiles/freefracformat.dir/freefracformat.cpp.o.d -o CMakeFiles/freefracformat.dir/freefracformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/freefracformat.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fingerprintformat.cpp:20:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fingerprintformat.cpp:15:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 59%] Linking CXX shared module ../../lib/i386-linux-gnu/fhformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fhformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/fhformat.so CMakeFiles/fhformat.dir/fhformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fpsformat.cpp:20:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fpsformat.cpp:15:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 59%] Built target fhformat
make -f src/formats/CMakeFiles/ghemicalformat.dir/build.make src/formats/CMakeFiles/ghemicalformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/ghemicalformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/ghemicalformat.dir/build.make src/formats/CMakeFiles/ghemicalformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 59%] Building CXX object src/formats/CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dghemicalformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o -MF CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o.d -o CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/ghemicalformat.cpp
[ 59%] Linking CXX shared module ../../lib/i386-linux-gnu/fastsearchformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fastsearchformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/fastsearchformat.so CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
[ 59%] Linking CXX shared module ../../lib/i386-linux-gnu/fastaformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fastaformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/fastaformat.so CMakeFiles/fastaformat.dir/fastaformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 59%] Built target fastsearchformat
make -f src/formats/CMakeFiles/gromos96format.dir/build.make src/formats/CMakeFiles/gromos96format.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gromos96format.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/gromos96format.dir/build.make src/formats/CMakeFiles/gromos96format.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/freefracformat.cpp:16:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 60%] Building CXX object src/formats/CMakeFiles/gromos96format.dir/gromos96format.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgromos96format_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/gromos96format.dir/gromos96format.cpp.o -MF CMakeFiles/gromos96format.dir/gromos96format.cpp.o.d -o CMakeFiles/gromos96format.dir/gromos96format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gromos96format.cpp
[ 60%] Built target fastaformat
make -f src/formats/CMakeFiles/groformat.dir/build.make src/formats/CMakeFiles/groformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/groformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/groformat.dir/build.make src/formats/CMakeFiles/groformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 60%] Building CXX object src/formats/CMakeFiles/groformat.dir/groformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgroformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/groformat.dir/groformat.cpp.o -MF CMakeFiles/groformat.dir/groformat.cpp.o.d -o CMakeFiles/groformat.dir/groformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/groformat.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/ghemicalformat.cpp:17:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gromos96format.cpp:54:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 60%] Linking CXX shared module ../../lib/i386-linux-gnu/fpsformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fpsformat.dir/link.txt --verbose=1
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/groformat.cpp:16:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/fpsformat.so CMakeFiles/fpsformat.dir/fpsformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 60%] Built target fpsformat
make -f src/formats/CMakeFiles/lmpdatformat.dir/build.make src/formats/CMakeFiles/lmpdatformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/lmpdatformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/lmpdatformat.dir/build.make src/formats/CMakeFiles/lmpdatformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 60%] Building CXX object src/formats/CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dlmpdatformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o -MF CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o.d -o CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/lmpdatformat.cpp
[ 60%] Linking CXX shared module ../../lib/i386-linux-gnu/fingerprintformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fingerprintformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/fingerprintformat.so CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 60%] Linking CXX shared module ../../lib/i386-linux-gnu/dlpolyformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/dlpolyformat.dir/link.txt --verbose=1
[ 60%] Built target fingerprintformat
make -f src/formats/CMakeFiles/lpmdformat.dir/build.make src/formats/CMakeFiles/lpmdformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/lpmdformat.dir/DependInfo.cmake --color=
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/dlpolyformat.so CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/lpmdformat.dir/build.make src/formats/CMakeFiles/lpmdformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 60%] Linking CXX shared module ../../lib/i386-linux-gnu/gromos96format.so
[ 60%] Building CXX object src/formats/CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dlpmdformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o -MF CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o.d -o CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/lpmdformat.cpp
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gromos96format.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/gromos96format.so CMakeFiles/gromos96format.dir/gromos96format.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 60%] Built target dlpolyformat
make -f src/formats/CMakeFiles/mdffformat.dir/build.make src/formats/CMakeFiles/mdffformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mdffformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/mdffformat.dir/build.make src/formats/CMakeFiles/mdffformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 60%] Building CXX object src/formats/CMakeFiles/mdffformat.dir/mdffformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmdffformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/mdffformat.dir/mdffformat.cpp.o -MF CMakeFiles/mdffformat.dir/mdffformat.cpp.o.d -o CMakeFiles/mdffformat.dir/mdffformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdffformat.cpp
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/lmpdatformat.cpp:15:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 60%] Built target gromos96format
make -f src/formats/CMakeFiles/mmcifformat.dir/build.make src/formats/CMakeFiles/mmcifformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mmcifformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/mmcifformat.dir/build.make src/formats/CMakeFiles/mmcifformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 60%] Building CXX object src/formats/CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmmcifformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o -MF CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o.d -o CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mmcifformat.cpp
[ 61%] Linking CXX shared module ../../lib/i386-linux-gnu/freefracformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/freefracformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/freefracformat.so CMakeFiles/freefracformat.dir/freefracformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/lpmdformat.cpp:15:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 61%] Built target freefracformat
make -f src/formats/CMakeFiles/mmodformat.dir/build.make src/formats/CMakeFiles/mmodformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mmodformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/mmodformat.dir/build.make src/formats/CMakeFiles/mmodformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 61%] Building CXX object src/formats/CMakeFiles/mmodformat.dir/mmodformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmmodformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/mmodformat.dir/mmodformat.cpp.o -MF CMakeFiles/mmodformat.dir/mmodformat.cpp.o.d -o CMakeFiles/mmodformat.dir/mmodformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mmodformat.cpp
[ 61%] Linking CXX shared module ../../lib/i386-linux-gnu/ghemicalformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/ghemicalformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/ghemicalformat.so CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mmcifformat.cpp:19:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdffformat.cpp:17:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 61%] Built target ghemicalformat
make -f src/formats/CMakeFiles/moldenformat.dir/build.make src/formats/CMakeFiles/moldenformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/moldenformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/moldenformat.dir/build.make src/formats/CMakeFiles/moldenformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 61%] Building CXX object src/formats/CMakeFiles/moldenformat.dir/moldenformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmoldenformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/moldenformat.dir/moldenformat.cpp.o -MF CMakeFiles/moldenformat.dir/moldenformat.cpp.o.d -o CMakeFiles/moldenformat.dir/moldenformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/moldenformat.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mmodformat.cpp:17:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/moldenformat.cpp:35:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/istream:38,
from /usr/include/c++/12/fstream:38,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/moldenformat.cpp:27:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 61%] Linking CXX shared module ../../lib/i386-linux-gnu/groformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/groformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/groformat.so CMakeFiles/groformat.dir/groformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 61%] Built target groformat
make -f src/formats/CMakeFiles/mpdformat.dir/build.make src/formats/CMakeFiles/mpdformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mpdformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/mpdformat.dir/build.make src/formats/CMakeFiles/mpdformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 61%] Building CXX object src/formats/CMakeFiles/mpdformat.dir/mpdformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmpdformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/mpdformat.dir/mpdformat.cpp.o -MF CMakeFiles/mpdformat.dir/mpdformat.cpp.o.d -o CMakeFiles/mpdformat.dir/mpdformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mpdformat.cpp
[ 62%] Linking CXX shared module ../../lib/i386-linux-gnu/mmodformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mmodformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/mmodformat.so CMakeFiles/mmodformat.dir/mmodformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 62%] Built target mmodformat
make -f src/formats/CMakeFiles/mpqcformat.dir/build.make src/formats/CMakeFiles/mpqcformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mpqcformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/mpqcformat.dir/build.make src/formats/CMakeFiles/mpqcformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 62%] Building CXX object src/formats/CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmpqcformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o -MF CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o.d -o CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mpqcformat.cpp
[ 62%] Linking CXX shared module ../../lib/i386-linux-gnu/cifformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cifformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/cifformat.so CMakeFiles/cifformat.dir/cifformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mpdformat.cpp:22:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 62%] Built target cifformat
make -f src/formats/CMakeFiles/msiformat.dir/build.make src/formats/CMakeFiles/msiformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/msiformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/msiformat.dir/build.make src/formats/CMakeFiles/msiformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 63%] Building CXX object src/formats/CMakeFiles/msiformat.dir/msiformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmsiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/msiformat.dir/msiformat.cpp.o -MF CMakeFiles/msiformat.dir/msiformat.cpp.o.d -o CMakeFiles/msiformat.dir/msiformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/msiformat.cpp
[ 63%] Linking CXX shared module ../../lib/i386-linux-gnu/lmpdatformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/lmpdatformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/lmpdatformat.so CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 63%] Built target lmpdatformat
make -f src/formats/CMakeFiles/msmsformat.dir/build.make src/formats/CMakeFiles/msmsformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/msmsformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/msmsformat.dir/build.make src/formats/CMakeFiles/msmsformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 63%] Building CXX object src/formats/CMakeFiles/msmsformat.dir/msmsformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmsmsformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/msmsformat.dir/msmsformat.cpp.o -MF CMakeFiles/msmsformat.dir/msmsformat.cpp.o.d -o CMakeFiles/msmsformat.dir/msmsformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/msmsformat.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mpqcformat.cpp:16:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 64%] Linking CXX shared module ../../lib/i386-linux-gnu/lpmdformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/lpmdformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/lpmdformat.so CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/msiformat.cpp:15:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 64%] Built target lpmdformat
make -f src/formats/CMakeFiles/opendxformat.dir/build.make src/formats/CMakeFiles/opendxformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/opendxformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/opendxformat.dir/build.make src/formats/CMakeFiles/opendxformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 64%] Building CXX object src/formats/CMakeFiles/opendxformat.dir/opendxformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dopendxformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/opendxformat.dir/opendxformat.cpp.o -MF CMakeFiles/opendxformat.dir/opendxformat.cpp.o.d -o CMakeFiles/opendxformat.dir/opendxformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/opendxformat.cpp
[ 64%] Linking CXX shared module ../../lib/i386-linux-gnu/mpdformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mpdformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/mpdformat.so CMakeFiles/mpdformat.dir/mpdformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/msmsformat.cpp:27:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/msmsformat.cpp:26:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 64%] Built target mpdformat
make -f src/formats/CMakeFiles/outformat.dir/build.make src/formats/CMakeFiles/outformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/outformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/outformat.dir/build.make src/formats/CMakeFiles/outformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 64%] Building CXX object src/formats/CMakeFiles/outformat.dir/outformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Doutformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/outformat.dir/outformat.cpp.o -MF CMakeFiles/outformat.dir/outformat.cpp.o.d -o CMakeFiles/outformat.dir/outformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/outformat.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/opendxformat.cpp:24:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/istream:38,
from /usr/include/c++/12/sstream:38,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/opendxformat.cpp:21:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 64%] Linking CXX shared module ../../lib/i386-linux-gnu/moldenformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/moldenformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/moldenformat.so CMakeFiles/moldenformat.dir/moldenformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
[ 64%] Linking CXX shared module ../../lib/i386-linux-gnu/mpqcformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mpqcformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/mpqcformat.so CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/outformat.cpp:16:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 64%] Built target moldenformat
make -f src/formats/CMakeFiles/pcmodelformat.dir/build.make src/formats/CMakeFiles/pcmodelformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pcmodelformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/pcmodelformat.dir/build.make src/formats/CMakeFiles/pcmodelformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 64%] Built target mpqcformat
make -f src/formats/CMakeFiles/pdbqtformat.dir/build.make src/formats/CMakeFiles/pdbqtformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pdbqtformat.dir/DependInfo.cmake --color=
[ 64%] Building CXX object src/formats/CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpcmodelformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o -MF CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o.d -o CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pcmodelformat.cpp
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/pdbqtformat.dir/build.make src/formats/CMakeFiles/pdbqtformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 64%] Building CXX object src/formats/CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpdbqtformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o -MF CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o.d -o CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp
[ 64%] Linking CXX shared module ../../lib/i386-linux-gnu/mdffformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdffformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/mdffformat.so CMakeFiles/mdffformat.dir/mdffformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
[ 64%] Linking CXX shared module ../../lib/i386-linux-gnu/msmsformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/msmsformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/msmsformat.so CMakeFiles/msmsformat.dir/msmsformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 64%] Built target mdffformat
make -f src/formats/CMakeFiles/pointcloudformat.dir/build.make src/formats/CMakeFiles/pointcloudformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pointcloudformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/pointcloudformat.dir/build.make src/formats/CMakeFiles/pointcloudformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 65%] Building CXX object src/formats/CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpointcloudformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -MF CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o.d -o CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pointcloudformat.cpp
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 65%] Built target msmsformat
make -f src/formats/CMakeFiles/posformat.dir/build.make src/formats/CMakeFiles/posformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/posformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/posformat.dir/build.make src/formats/CMakeFiles/posformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 65%] Building CXX object src/formats/CMakeFiles/posformat.dir/posformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dposformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/posformat.dir/posformat.cpp.o -MF CMakeFiles/posformat.dir/posformat.cpp.o.d -o CMakeFiles/posformat.dir/posformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/posformat.cpp
[ 65%] Linking CXX shared module ../../lib/i386-linux-gnu/msiformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/msiformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/msiformat.so CMakeFiles/msiformat.dir/msiformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pcmodelformat.cpp:16:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp:24:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 65%] Linking CXX shared module ../../lib/i386-linux-gnu/mmcifformat.so
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mmcifformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/mmcifformat.so CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
[ 65%] Built target msiformat
make -f src/formats/CMakeFiles/pqrformat.dir/build.make src/formats/CMakeFiles/pqrformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pqrformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/pqrformat.dir/build.make src/formats/CMakeFiles/pqrformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 65%] Building CXX object src/formats/CMakeFiles/pqrformat.dir/pqrformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpqrformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/pqrformat.dir/pqrformat.cpp.o -MF CMakeFiles/pqrformat.dir/pqrformat.cpp.o.d -o CMakeFiles/pqrformat.dir/pqrformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 65%] Built target mmcifformat
make -f src/formats/CMakeFiles/shelxformat.dir/build.make src/formats/CMakeFiles/shelxformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/shelxformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/shelxformat.dir/build.make src/formats/CMakeFiles/shelxformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 65%] Building CXX object src/formats/CMakeFiles/shelxformat.dir/shelxformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dshelxformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/shelxformat.dir/shelxformat.cpp.o -MF CMakeFiles/shelxformat.dir/shelxformat.cpp.o.d -o CMakeFiles/shelxformat.dir/shelxformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/shelxformat.cpp
[ 65%] Linking CXX shared module ../../lib/i386-linux-gnu/outformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/outformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/outformat.so CMakeFiles/outformat.dir/outformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pointcloudformat.cpp:30:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pointcloudformat.cpp:28:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 65%] Built target outformat
make -f src/formats/CMakeFiles/smileyformat.dir/build.make src/formats/CMakeFiles/smileyformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/smileyformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/smileyformat.dir/build.make src/formats/CMakeFiles/smileyformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/posformat.cpp:15:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 65%] Building CXX object src/formats/CMakeFiles/smileyformat.dir/smileyformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dsmileyformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/smileyformat.dir/smileyformat.cpp.o -MF CMakeFiles/smileyformat.dir/smileyformat.cpp.o.d -o CMakeFiles/smileyformat.dir/smileyformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smileyformat.cpp
[ 65%] Linking CXX shared module ../../lib/i386-linux-gnu/opendxformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/opendxformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/opendxformat.so CMakeFiles/opendxformat.dir/opendxformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:16:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/shelxformat.cpp:18:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/math/matrix3x3.h:24,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/shelxformat.cpp:17:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 65%] Built target opendxformat
make -f src/formats/CMakeFiles/stlformat.dir/build.make src/formats/CMakeFiles/stlformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/stlformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/stlformat.dir/build.make src/formats/CMakeFiles/stlformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 66%] Building CXX object src/formats/CMakeFiles/stlformat.dir/stlformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dstlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/stlformat.dir/stlformat.cpp.o -MF CMakeFiles/stlformat.dir/stlformat.cpp.o.d -o CMakeFiles/stlformat.dir/stlformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/stlformat.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smileyformat.cpp:15:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 66%] Linking CXX shared module ../../lib/i386-linux-gnu/pcmodelformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pcmodelformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/pcmodelformat.so CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 66%] Built target pcmodelformat
make -f src/formats/CMakeFiles/thermoformat.dir/build.make src/formats/CMakeFiles/thermoformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/thermoformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/thermoformat.dir/build.make src/formats/CMakeFiles/thermoformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 66%] Building CXX object src/formats/CMakeFiles/thermoformat.dir/thermoformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dthermoformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/thermoformat.dir/thermoformat.cpp.o -MF CMakeFiles/thermoformat.dir/thermoformat.cpp.o.d -o CMakeFiles/thermoformat.dir/thermoformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/thermoformat.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/stlformat.cpp:32:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/stlformat.cpp:28:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 66%] Linking CXX shared module ../../lib/i386-linux-gnu/pointcloudformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pointcloudformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/pointcloudformat.so CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 66%] Built target pointcloudformat
make -f src/formats/CMakeFiles/tinkerformat.dir/build.make src/formats/CMakeFiles/tinkerformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/tinkerformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/tinkerformat.dir/build.make src/formats/CMakeFiles/tinkerformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 66%] Building CXX object src/formats/CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dtinkerformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o -MF CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o.d -o CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/tinkerformat.cpp
[ 66%] Linking CXX shared module ../../lib/i386-linux-gnu/shelxformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/shelxformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/shelxformat.so CMakeFiles/shelxformat.dir/shelxformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 66%] Built target shelxformat
make -f src/formats/CMakeFiles/unichemformat.dir/build.make src/formats/CMakeFiles/unichemformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/unichemformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/unichemformat.dir/build.make src/formats/CMakeFiles/unichemformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 66%] Building CXX object src/formats/CMakeFiles/unichemformat.dir/unichemformat.cpp.o
/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp: In member function 'virtual bool OpenBabel::PQRFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)':
/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:511:58: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=]
511 | snprintf(type_name, sizeof(type_name), " %-3s", tmp);
| ^
In file included from /usr/include/stdio.h:906,
from /usr/include/c++/12/cstdio:42,
from /usr/include/c++/12/ext/string_conversions.h:43,
from /usr/include/c++/12/bits/basic_string.h:3960,
from /usr/include/c++/12/string:53:
In function 'int snprintf(char*, size_t, const char*, ...)',
inlined from 'virtual bool OpenBabel::PQRFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:511:21:
/usr/include/i386-linux-gnu/bits/stdio2.h:54:35: note: '__builtin___snprintf_chk' output between 5 and 11 bytes into a destination of size 10
54 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1,
| ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
55 | __glibc_objsize (__s), __fmt,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
56 | __va_arg_pack ());
| ~~~~~~~~~~~~~~~~~
/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp: In member function 'virtual bool OpenBabel::PQRFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)':
/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:528:66: warning: '%-3s' directive output may be truncated writing between 3 and 15 bytes into a region of size 9 [-Wformat-truncation=]
528 | snprintf(padded_name, sizeof(padded_name), " %-3s", tmp);
| ^~~~ ~~~
In function 'int snprintf(char*, size_t, const char*, ...)',
inlined from 'virtual bool OpenBabel::PQRFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:528:29:
/usr/include/i386-linux-gnu/bits/stdio2.h:54:35: note: '__builtin___snprintf_chk' output between 5 and 17 bytes into a destination of size 10
54 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1,
| ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
55 | __glibc_objsize (__s), __fmt,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
56 | __va_arg_pack ());
| ~~~~~~~~~~~~~~~~~
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dunichemformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/unichemformat.dir/unichemformat.cpp.o -MF CMakeFiles/unichemformat.dir/unichemformat.cpp.o.d -o CMakeFiles/unichemformat.dir/unichemformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/unichemformat.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/thermoformat.cpp:23:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/thermoformat.cpp:21:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 66%] Linking CXX shared module ../../lib/i386-linux-gnu/posformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/posformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/posformat.so CMakeFiles/posformat.dir/posformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp: In function 'void OpenBabel::OutputAtom(OBAtom*, std::ostream&, unsigned int)':
/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp:345:52: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=]
345 | snprintf(type_name, sizeof(type_name), " %-3s", tmp);
| ^
In file included from /usr/include/stdio.h:906,
from /usr/include/c++/12/cstdio:42,
from /usr/include/c++/12/ext/string_conversions.h:43,
from /usr/include/c++/12/bits/basic_string.h:3960,
from /usr/include/c++/12/string:53:
In function 'int snprintf(char*, size_t, const char*, ...)',
inlined from 'void OpenBabel::OutputAtom(OBAtom*, std::ostream&, unsigned int)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp:345:15:
/usr/include/i386-linux-gnu/bits/stdio2.h:54:35: note: '__builtin___snprintf_chk' output between 5 and 11 bytes into a destination of size 10
54 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1,
| ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
55 | __glibc_objsize (__s), __fmt,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
56 | __va_arg_pack ());
| ~~~~~~~~~~~~~~~~~
/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp: In function 'void OpenBabel::OutputAtom(OBAtom*, std::ostream&, unsigned int)':
/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp:363:60: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=]
363 | snprintf(padded_name, sizeof(padded_name), " %-3s", tmp);
| ^
In function 'int snprintf(char*, size_t, const char*, ...)',
inlined from 'void OpenBabel::OutputAtom(OBAtom*, std::ostream&, unsigned int)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp:363:19:
/usr/include/i386-linux-gnu/bits/stdio2.h:54:35: note: '__builtin___snprintf_chk' output between 5 and 11 bytes into a destination of size 10
54 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1,
| ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
55 | __glibc_objsize (__s), __fmt,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
56 | __va_arg_pack ());
| ~~~~~~~~~~~~~~~~~
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 66%] Built target posformat
make -f src/formats/CMakeFiles/viewmolformat.dir/build.make src/formats/CMakeFiles/viewmolformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/viewmolformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/viewmolformat.dir/build.make src/formats/CMakeFiles/viewmolformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 66%] Building CXX object src/formats/CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dviewmolformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o -MF CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o.d -o CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/viewmolformat.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/tinkerformat.cpp:17:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/unichemformat.cpp:17:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 66%] Linking CXX shared module ../../lib/i386-linux-gnu/stlformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/stlformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/stlformat.so CMakeFiles/stlformat.dir/stlformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 66%] Built target stlformat
make -f src/formats/CMakeFiles/wlnformat.dir/build.make src/formats/CMakeFiles/wlnformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/wlnformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/wlnformat.dir/build.make src/formats/CMakeFiles/wlnformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 67%] Building CXX object src/formats/CMakeFiles/wlnformat.dir/wlnformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dwlnformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/wlnformat.dir/wlnformat.cpp.o -MF CMakeFiles/wlnformat.dir/wlnformat.cpp.o.d -o CMakeFiles/wlnformat.dir/wlnformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/wlnformat.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/viewmolformat.cpp:17:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 68%] Linking CXX shared module ../../lib/i386-linux-gnu/unichemformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/unichemformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/unichemformat.so CMakeFiles/unichemformat.dir/unichemformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
[ 68%] Linking CXX shared module ../../lib/i386-linux-gnu/pqrformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pqrformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/pqrformat.so CMakeFiles/pqrformat.dir/pqrformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 68%] Built target unichemformat
make -f src/formats/CMakeFiles/xedformat.dir/build.make src/formats/CMakeFiles/xedformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xedformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/xedformat.dir/build.make src/formats/CMakeFiles/xedformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 68%] Building CXX object src/formats/CMakeFiles/xedformat.dir/xedformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxedformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/xedformat.dir/xedformat.cpp.o -MF CMakeFiles/xedformat.dir/xedformat.cpp.o.d -o CMakeFiles/xedformat.dir/xedformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xedformat.cpp
[ 68%] Built target pqrformat
[ 68%] Building CXX object src/formats/CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dwlnformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o -MF CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o.d -o CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/wln-nextmove.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/wlnformat.cpp:18:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 68%] Linking CXX shared module ../../lib/i386-linux-gnu/thermoformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/thermoformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/thermoformat.so CMakeFiles/thermoformat.dir/thermoformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
[ 68%] Linking CXX shared module ../../lib/i386-linux-gnu/viewmolformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/viewmolformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/viewmolformat.so CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 68%] Linking CXX shared module ../../lib/i386-linux-gnu/tinkerformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/tinkerformat.dir/link.txt --verbose=1
[ 68%] Built target thermoformat
make -f src/formats/CMakeFiles/xyzformat.dir/build.make src/formats/CMakeFiles/xyzformat.dir/depend
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/tinkerformat.so CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xyzformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/xyzformat.dir/build.make src/formats/CMakeFiles/xyzformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 69%] Building CXX object src/formats/CMakeFiles/xyzformat.dir/xyzformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxyzformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/xyzformat.dir/xyzformat.cpp.o -MF CMakeFiles/xyzformat.dir/xyzformat.cpp.o.d -o CMakeFiles/xyzformat.dir/xyzformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xyzformat.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xedformat.cpp:17:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 69%] Built target viewmolformat
make -f src/formats/CMakeFiles/yasaraformat.dir/build.make src/formats/CMakeFiles/yasaraformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/yasaraformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/yasaraformat.dir/build.make src/formats/CMakeFiles/yasaraformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 69%] Building CXX object src/formats/CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dyasaraformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o -MF CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o.d -o CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/yasaraformat.cpp
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 69%] Built target tinkerformat
make -f src/formats/CMakeFiles/rxnformat.dir/build.make src/formats/CMakeFiles/rxnformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/rxnformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/rxnformat.dir/build.make src/formats/CMakeFiles/rxnformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 70%] Building CXX object src/formats/CMakeFiles/rxnformat.dir/rxnformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Drxnformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/rxnformat.dir/rxnformat.cpp.o -MF CMakeFiles/rxnformat.dir/rxnformat.cpp.o.d -o CMakeFiles/rxnformat.dir/rxnformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rxnformat.cpp
make -f src/formats/CMakeFiles/chemdrawcdx.dir/build.make src/formats/CMakeFiles/chemdrawcdx.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemdrawcdx.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/chemdrawcdx.dir/build.make src/formats/CMakeFiles/chemdrawcdx.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 70%] Building CXX object src/formats/CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemdrawcdx_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o -MF CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o.d -o CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemdrawcdx.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xyzformat.cpp:17:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/yasaraformat.cpp:34:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 70%] Linking CXX shared module ../../lib/i386-linux-gnu/xedformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xedformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/xedformat.so CMakeFiles/xedformat.dir/xedformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemdrawcdx.cpp:17:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 70%] Built target xedformat
make -f src/formats/CMakeFiles/chemkinformat.dir/build.make src/formats/CMakeFiles/chemkinformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemkinformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/chemkinformat.dir/build.make src/formats/CMakeFiles/chemkinformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 70%] Building CXX object src/formats/CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemkinformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o -MF CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o.d -o CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemkinformat.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rxnformat.cpp:26:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rxnformat.cpp:18:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 70%] Linking CXX shared module ../../lib/i386-linux-gnu/smileyformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/smileyformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/smileyformat.so CMakeFiles/smileyformat.dir/smileyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/yasaraformat.cpp: In member function 'virtual bool OpenBabel::YOBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)':
/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/yasaraformat.cpp:572:36: warning: '__builtin___snprintf_chk' output truncated before the last format character [-Wformat-truncation=]
572 | snprintf(&buffer[12], 4, "%4d",res->GetNum()); }
| ^
In file included from /usr/include/stdio.h:906,
from /usr/include/c++/12/cstdio:42,
from /usr/include/c++/12/ext/string_conversions.h:43,
from /usr/include/c++/12/bits/basic_string.h:3960,
from /usr/include/c++/12/string:53:
In function 'int snprintf(char*, size_t, const char*, ...)',
inlined from 'virtual bool OpenBabel::YOBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/yasaraformat.cpp:572:15:
/usr/include/i386-linux-gnu/bits/stdio2.h:54:35: note: '__builtin___snprintf_chk' output between 5 and 12 bytes into a destination of size 4
54 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1,
| ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
55 | __glibc_objsize (__s), __fmt,
| ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
56 | __va_arg_pack ());
| ~~~~~~~~~~~~~~~~~
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 70%] Built target smileyformat
make -f src/formats/CMakeFiles/rinchiformat.dir/build.make src/formats/CMakeFiles/rinchiformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/rinchiformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/rinchiformat.dir/build.make src/formats/CMakeFiles/rinchiformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 70%] Building CXX object src/formats/CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Drinchiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o -MF CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o.d -o CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rinchiformat.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemkinformat.cpp:31:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemkinformat.cpp:18:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 70%] Linking CXX shared module ../../lib/i386-linux-gnu/xyzformat.so
[ 70%] Linking CXX shared module ../../lib/i386-linux-gnu/yasaraformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xyzformat.dir/link.txt --verbose=1
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/yasaraformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/yasaraformat.so CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/xyzformat.so CMakeFiles/xyzformat.dir/xyzformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 70%] Built target yasaraformat
[ 70%] Built target xyzformat
make -f src/formats/CMakeFiles/rsmiformat.dir/build.make src/formats/CMakeFiles/rsmiformat.dir/depend
make -f src/formats/CMakeFiles/png2format.dir/build.make src/formats/CMakeFiles/png2format.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/rsmiformat.dir/DependInfo.cmake --color=
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/png2format.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/rsmiformat.dir/build.make src/formats/CMakeFiles/rsmiformat.dir/build
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/png2format.dir/build.make src/formats/CMakeFiles/png2format.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 71%] Building CXX object src/formats/CMakeFiles/png2format.dir/png2format.cpp.o
[ 71%] Building CXX object src/formats/CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpng2format_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/png2format.dir/png2format.cpp.o -MF CMakeFiles/png2format.dir/png2format.cpp.o.d -o CMakeFiles/png2format.dir/png2format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/png2format.cpp
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Drsmiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o -MF CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o.d -o CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rsmiformat.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rinchiformat.cpp:23:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rinchiformat.cpp:17:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 71%] Linking CXX shared module ../../lib/i386-linux-gnu/pdbqtformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdbqtformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/pdbqtformat.so CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rsmiformat.cpp:23:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rsmiformat.cpp:17:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/png2format.cpp:15:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 71%] Built target pdbqtformat
make -f src/formats/CMakeFiles/cdxmlformat.dir/build.make src/formats/CMakeFiles/cdxmlformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cdxmlformat.dir/DependInfo.cmake --color=
[ 71%] Linking CXX shared module ../../lib/i386-linux-gnu/rxnformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/rxnformat.dir/link.txt --verbose=1
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/cdxmlformat.dir/build.make src/formats/CMakeFiles/cdxmlformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/rxnformat.so CMakeFiles/rxnformat.dir/rxnformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
[ 72%] Building CXX object src/formats/CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcdxmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o -MF CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o.d -o CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cdxmlformat.cpp
[ 72%] Linking CXX shared module ../../lib/i386-linux-gnu/wlnformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/wlnformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/wlnformat.so CMakeFiles/wlnformat.dir/wlnformat.cpp.o "CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o" -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 72%] Built target rxnformat
make -f src/formats/CMakeFiles/cmlformat.dir/build.make src/formats/CMakeFiles/cmlformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cmlformat.dir/DependInfo.cmake --color=
[ 72%] Built target wlnformat
make -f src/formats/CMakeFiles/pubchem.dir/build.make src/formats/CMakeFiles/pubchem.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pubchem.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/pubchem.dir/build.make src/formats/CMakeFiles/pubchem.dir/build
make -f src/formats/CMakeFiles/cmlformat.dir/build.make src/formats/CMakeFiles/cmlformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 72%] Building CXX object src/formats/CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o -MF CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o.d -o CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlformat.cpp
[ 72%] Building CXX object src/formats/CMakeFiles/pubchem.dir/xml/pubchem.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpubchem_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/pubchem.dir/xml/pubchem.cpp.o -MF CMakeFiles/pubchem.dir/xml/pubchem.cpp.o.d -o CMakeFiles/pubchem.dir/xml/pubchem.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/pubchem.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cdxmlformat.cpp:20:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/pubchem.cpp:17:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlformat.cpp:29:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/math/matrix3x3.h:24,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlformat.cpp:19:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 73%] Linking CXX shared module ../../lib/i386-linux-gnu/rinchiformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/rinchiformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/rinchiformat.so CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
[ 73%] Linking CXX shared module ../../lib/i386-linux-gnu/rsmiformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/rsmiformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/rsmiformat.so CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 73%] Built target rinchiformat
make -f src/formats/CMakeFiles/xmlformat.dir/build.make src/formats/CMakeFiles/xmlformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xmlformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/xmlformat.dir/build.make src/formats/CMakeFiles/xmlformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 74%] Building CXX object src/formats/CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o -MF CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o.d -o CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xmlformat.cpp
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 74%] Built target rsmiformat
make -f src/formats/CMakeFiles/cmlreactformat.dir/build.make src/formats/CMakeFiles/cmlreactformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cmlreactformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/cmlreactformat.dir/build.make src/formats/CMakeFiles/cmlreactformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 75%] Building CXX object src/formats/CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlreactformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o -MF CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o.d -o CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlreactformat.cpp
[ 75%] Building CXX object src/formats/CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcdxmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o -MF CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o.d -o CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp
[ 75%] Building CXX object src/formats/CMakeFiles/pubchem.dir/xml/xml.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpubchem_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/pubchem.dir/xml/xml.cpp.o -MF CMakeFiles/pubchem.dir/xml/xml.cpp.o.d -o CMakeFiles/pubchem.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp
[ 75%] Building CXX object src/formats/CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpng2format_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o -MF CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o.d -o CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/cairopainter.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xmlformat.cpp:15:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlreactformat.cpp:21:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlreactformat.cpp:15:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 75%] Linking CXX shared module ../../lib/i386-linux-gnu/chemdrawcdx.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemdrawcdx.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/chemdrawcdx.so CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 75%] Built target chemdrawcdx
make -f src/formats/CMakeFiles/chemdoodlejsonformat.dir/build.make src/formats/CMakeFiles/chemdoodlejsonformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemdoodlejsonformat.dir/DependInfo.cmake --color=
[ 75%] Building CXX object src/formats/CMakeFiles/xmlformat.dir/xml/xml.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/xmlformat.dir/xml/xml.cpp.o -MF CMakeFiles/xmlformat.dir/xml/xml.cpp.o.d -o CMakeFiles/xmlformat.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/chemdoodlejsonformat.dir/build.make src/formats/CMakeFiles/chemdoodlejsonformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 76%] Building CXX object src/formats/CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemdoodlejsonformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o -MF CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o.d -o CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/chemdoodlejsonformat.cpp
[ 76%] Linking CXX shared module ../../lib/i386-linux-gnu/png2format.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/png2format.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/png2format.so CMakeFiles/png2format.dir/png2format.cpp.o CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 76%] Built target png2format
make -f src/formats/CMakeFiles/pubchemjsonformat.dir/build.make src/formats/CMakeFiles/pubchemjsonformat.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pubchemjsonformat.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/formats/CMakeFiles/pubchemjsonformat.dir/build.make src/formats/CMakeFiles/pubchemjsonformat.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 76%] Building CXX object src/formats/CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpubchemjsonformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o -MF CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o.d -o CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/pubchemjsonformat.cpp
[ 76%] Linking CXX shared module ../../lib/i386-linux-gnu/cdxmlformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cdxmlformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/cdxmlformat.so CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 76%] Built target cdxmlformat
make -f tools/CMakeFiles/obabel.dir/build.make tools/CMakeFiles/obabel.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obabel.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f tools/CMakeFiles/obabel.dir/build.make tools/CMakeFiles/obabel.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 76%] Building CXX object tools/CMakeFiles/obabel.dir/obabel.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obabel.dir/obabel.cpp.o -MF CMakeFiles/obabel.dir/obabel.cpp.o.d -o CMakeFiles/obabel.dir/obabel.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obabel.cpp
/build/reproducible-path/openbabel-3.1.1+dfsg/tools/obabel.cpp:104:29: warning: macro "__DATE__" might prevent reproducible builds [-Wdate-time]
104 | << __DATE__ << " -- " << __TIME__ << endl;
| ^~~~~~~~
/build/reproducible-path/openbabel-3.1.1+dfsg/tools/obabel.cpp:104:51: warning: macro "__TIME__" might prevent reproducible builds [-Wdate-time]
104 | << __DATE__ << " -- " << __TIME__ << endl;
| ^~~~~~~~
/build/reproducible-path/openbabel-3.1.1+dfsg/tools/obabel.cpp:417:55: warning: macro "__DATE__" might prevent reproducible builds [-Wdate-time]
417 | cout << "Open Babel " << BABEL_VERSION << " -- " << __DATE__ << " -- "
| ^~~~~~~~
/build/reproducible-path/openbabel-3.1.1+dfsg/tools/obabel.cpp:418:11: warning: macro "__TIME__" might prevent reproducible builds [-Wdate-time]
418 | << __TIME__ << endl;
| ^~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/chemdoodlejsonformat.cpp:20:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/stl_tree.h:65,
from /usr/include/c++/12/map:60,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/chemdoodlejsonformat.cpp:17:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 77%] Linking CXX shared module ../../lib/i386-linux-gnu/pubchem.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pubchem.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/pubchem.so CMakeFiles/pubchem.dir/xml/pubchem.cpp.o CMakeFiles/pubchem.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obabel.cpp:43:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obabel.cpp:28:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 77%] Built target pubchem
make -f tools/CMakeFiles/obconformer.dir/build.make tools/CMakeFiles/obconformer.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obconformer.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f tools/CMakeFiles/obconformer.dir/build.make tools/CMakeFiles/obconformer.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 78%] Building CXX object tools/CMakeFiles/obconformer.dir/obconformer.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obconformer.dir/obconformer.cpp.o -MF CMakeFiles/obconformer.dir/obconformer.cpp.o.d -o CMakeFiles/obconformer.dir/obconformer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obconformer.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/pubchemjsonformat.cpp:21:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/stl_tree.h:65,
from /usr/include/c++/12/map:60,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/pubchemjsonformat.cpp:17:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 78%] Linking CXX shared module ../../lib/i386-linux-gnu/xmlformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xmlformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/xmlformat.so CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o CMakeFiles/xmlformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28,
from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obconformer.cpp:25:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:22:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 78%] Built target xmlformat
make -f tools/CMakeFiles/obenergy.dir/build.make tools/CMakeFiles/obenergy.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obenergy.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f tools/CMakeFiles/obenergy.dir/build.make tools/CMakeFiles/obenergy.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 78%] Linking CXX executable ../bin/obabel
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obabel.dir/link.txt --verbose=1
[ 78%] Building CXX object tools/CMakeFiles/obenergy.dir/obenergy.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obenergy.dir/obenergy.cpp.o -MF CMakeFiles/obenergy.dir/obenergy.cpp.o.d -o CMakeFiles/obenergy.dir/obenergy.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obenergy.cpp
/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obabel.dir/obabel.cpp.o -o ../bin/obabel ../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 78%] Built target obabel
make -f tools/CMakeFiles/obfit.dir/build.make tools/CMakeFiles/obfit.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obfit.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f tools/CMakeFiles/obfit.dir/build.make tools/CMakeFiles/obfit.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 78%] Building CXX object tools/CMakeFiles/obfit.dir/obfit.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obfit.dir/obfit.cpp.o -MF CMakeFiles/obfit.dir/obfit.cpp.o.d -o CMakeFiles/obfit.dir/obfit.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obfit.cpp
[ 78%] Linking CXX shared module ../../lib/i386-linux-gnu/chemkinformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemkinformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/chemkinformat.so CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obenergy.cpp:28:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25,
from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obenergy.cpp:25:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 78%] Linking CXX executable ../bin/obconformer
[ 78%] Built target chemkinformat
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obconformer.dir/link.txt --verbose=1
make -f tools/CMakeFiles/obfitall.dir/build.make tools/CMakeFiles/obfitall.dir/depend
/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obconformer.dir/obconformer.cpp.o -o ../bin/obconformer ../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obfitall.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f tools/CMakeFiles/obfitall.dir/build.make tools/CMakeFiles/obfitall.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 78%] Building CXX object tools/CMakeFiles/obfitall.dir/obfitall.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obfitall.dir/obfitall.cpp.o -MF CMakeFiles/obfitall.dir/obfitall.cpp.o.d -o CMakeFiles/obfitall.dir/obfitall.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obfitall.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obfit.cpp:37:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44,
from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obfit.cpp:35:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 78%] Built target obconformer
make -f tools/CMakeFiles/obgen.dir/build.make tools/CMakeFiles/obgen.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obgen.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f tools/CMakeFiles/obgen.dir/build.make tools/CMakeFiles/obgen.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 79%] Building CXX object tools/CMakeFiles/obgen.dir/obgen.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obgen.dir/obgen.cpp.o -MF CMakeFiles/obgen.dir/obgen.cpp.o.d -o CMakeFiles/obgen.dir/obgen.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obgen.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obfitall.cpp:40:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44,
from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obfitall.cpp:35:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 80%] Linking CXX executable ../bin/obenergy
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obenergy.dir/link.txt --verbose=1
/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obenergy.dir/obenergy.cpp.o -o ../bin/obenergy ../lib/i386-linux-gnu/libopenbabel.so.7.0.0
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obgen.cpp:32:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25,
from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obgen.cpp:30:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 80%] Built target obenergy
make -f tools/CMakeFiles/obminimize.dir/build.make tools/CMakeFiles/obminimize.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obminimize.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f tools/CMakeFiles/obminimize.dir/build.make tools/CMakeFiles/obminimize.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 80%] Building CXX object tools/CMakeFiles/obminimize.dir/obminimize.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obminimize.dir/obminimize.cpp.o -MF CMakeFiles/obminimize.dir/obminimize.cpp.o.d -o CMakeFiles/obminimize.dir/obminimize.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obminimize.cpp
[ 80%] Linking CXX executable ../bin/obfit
[ 80%] Linking CXX executable ../bin/obgen
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obfit.dir/link.txt --verbose=1
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obgen.dir/link.txt --verbose=1
/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obgen.dir/obgen.cpp.o -o ../bin/obgen ../lib/i386-linux-gnu/libopenbabel.so.7.0.0
/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obfit.dir/obfit.cpp.o -o ../bin/obfit ../lib/i386-linux-gnu/libopenbabel.so.7.0.0
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obminimize.cpp:28:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25,
from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obminimize.cpp:26:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 80%] Building CXX object src/formats/CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlreactformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o -MF CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o.d -o CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 80%] Built target obfit
make -f tools/CMakeFiles/obmm.dir/build.make tools/CMakeFiles/obmm.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obmm.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f tools/CMakeFiles/obmm.dir/build.make tools/CMakeFiles/obmm.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 80%] Built target obgen
make -f tools/CMakeFiles/obprobe.dir/build.make tools/CMakeFiles/obprobe.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obprobe.dir/DependInfo.cmake --color=
[ 81%] Building CXX object tools/CMakeFiles/obmm.dir/obmm.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obmm.dir/obmm.cpp.o -MF CMakeFiles/obmm.dir/obmm.cpp.o.d -o CMakeFiles/obmm.dir/obmm.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obmm.cpp
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f tools/CMakeFiles/obprobe.dir/build.make tools/CMakeFiles/obprobe.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 81%] Linking CXX executable ../bin/obfitall
[ 81%] Building CXX object tools/CMakeFiles/obprobe.dir/obprobe.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obfitall.dir/link.txt --verbose=1
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obprobe.dir/obprobe.cpp.o -MF CMakeFiles/obprobe.dir/obprobe.cpp.o.d -o CMakeFiles/obprobe.dir/obprobe.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprobe.cpp
/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obfitall.dir/obfitall.cpp.o -o ../bin/obfitall ../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 81%] Built target obfitall
make -f tools/CMakeFiles/obprop.dir/build.make tools/CMakeFiles/obprop.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obprop.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f tools/CMakeFiles/obprop.dir/build.make tools/CMakeFiles/obprop.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 81%] Building CXX object tools/CMakeFiles/obprop.dir/obprop.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obprop.dir/obprop.cpp.o -MF CMakeFiles/obprop.dir/obprop.cpp.o.d -o CMakeFiles/obprop.dir/obprop.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprop.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obmm.cpp:58:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25,
from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obmm.cpp:54:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 81%] Linking CXX executable ../bin/obminimize
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obminimize.dir/link.txt --verbose=1
/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obminimize.dir/obminimize.cpp.o -o ../bin/obminimize ../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 81%] Built target obminimize
make -f tools/CMakeFiles/obrotamer.dir/build.make tools/CMakeFiles/obrotamer.dir/depend
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprobe.cpp:32:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25,
from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprobe.cpp:28:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27,
from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprop.cpp:29:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44,
from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprop.cpp:28:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obrotamer.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f tools/CMakeFiles/obrotamer.dir/build.make tools/CMakeFiles/obrotamer.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 81%] Building CXX object tools/CMakeFiles/obrotamer.dir/obrotamer.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obrotamer.dir/obrotamer.cpp.o -MF CMakeFiles/obrotamer.dir/obrotamer.cpp.o.d -o CMakeFiles/obrotamer.dir/obrotamer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrotamer.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrotamer.cpp:26:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44,
from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrotamer.cpp:25:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 81%] Linking CXX shared module ../../lib/i386-linux-gnu/cmlreactformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cmlreactformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/cmlreactformat.so CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 81%] Built target cmlreactformat
make -f tools/CMakeFiles/obrotate.dir/build.make tools/CMakeFiles/obrotate.dir/depend
[ 81%] Linking CXX executable ../bin/obprobe
[ 82%] Linking CXX executable ../bin/obprop
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obprobe.dir/link.txt --verbose=1
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obprop.dir/link.txt --verbose=1
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obrotate.dir/DependInfo.cmake --color=
/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obprobe.dir/obprobe.cpp.o -o ../bin/obprobe ../lib/i386-linux-gnu/libopenbabel.so.7.0.0
/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obprop.dir/obprop.cpp.o -o ../bin/obprop ../lib/i386-linux-gnu/libopenbabel.so.7.0.0
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make -f tools/CMakeFiles/obrotate.dir/build.make tools/CMakeFiles/obrotate.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 83%] Building CXX object tools/CMakeFiles/obrotate.dir/obrotate.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obrotate.dir/obrotate.cpp.o -MF CMakeFiles/obrotate.dir/obrotate.cpp.o.d -o CMakeFiles/obrotate.dir/obrotate.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrotate.cpp
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[ 83%] Built target obprobe
make -f tools/CMakeFiles/obsym.dir/build.make tools/CMakeFiles/obsym.dir/depend
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cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obsym.dir/DependInfo.cmake --color=
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cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obtautomer.dir/DependInfo.cmake --color=
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[ 83%] Building CXX object tools/CMakeFiles/obsym.dir/obsym.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obsym.dir/obsym.cpp.o -MF CMakeFiles/obsym.dir/obsym.cpp.o.d -o CMakeFiles/obsym.dir/obsym.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obsym.cpp
[ 83%] Building CXX object tools/CMakeFiles/obtautomer.dir/obtautomer.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obtautomer.dir/obtautomer.cpp.o -MF CMakeFiles/obtautomer.dir/obtautomer.cpp.o.d -o CMakeFiles/obtautomer.dir/obtautomer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obtautomer.cpp
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/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obmm.dir/obmm.cpp.o -o ../bin/obmm ../lib/i386-linux-gnu/libopenbabel.so.7.0.0
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make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 83%] Building CXX object tools/CMakeFiles/obthermo.dir/obthermo.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obthermo.dir/obthermo.cpp.o -MF CMakeFiles/obthermo.dir/obthermo.cpp.o.d -o CMakeFiles/obthermo.dir/obthermo.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obthermo.cpp
[ 83%] Linking CXX shared module ../../lib/i386-linux-gnu/chemdoodlejsonformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemdoodlejsonformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/chemdoodlejsonformat.so CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obsym.cpp:29:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44,
from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obsym.cpp:28:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 83%] Built target chemdoodlejsonformat
make -f tools/CMakeFiles/obdistgen.dir/build.make tools/CMakeFiles/obdistgen.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obdistgen.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f tools/CMakeFiles/obdistgen.dir/build.make tools/CMakeFiles/obdistgen.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obtautomer.cpp:26:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44,
from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obtautomer.cpp:25:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 83%] Building CXX object tools/CMakeFiles/obdistgen.dir/obdistgen.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obdistgen.dir/obdistgen.cpp.o -MF CMakeFiles/obdistgen.dir/obdistgen.cpp.o.d -o CMakeFiles/obdistgen.dir/obdistgen.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obdistgen.cpp
[ 83%] Building CXX object src/formats/CMakeFiles/cmlformat.dir/xml/xml.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/cmlformat.dir/xml/xml.cpp.o -MF CMakeFiles/cmlformat.dir/xml/xml.cpp.o.d -o CMakeFiles/cmlformat.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obthermo.cpp:27:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25,
from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obthermo.cpp:25:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 83%] Linking CXX executable ../bin/obrotamer
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obrotamer.dir/link.txt --verbose=1
/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obrotamer.dir/obrotamer.cpp.o -o ../bin/obrotamer ../lib/i386-linux-gnu/libopenbabel.so.7.0.0
[ 84%] Linking CXX executable ../bin/obsym
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obsym.dir/link.txt --verbose=1
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrotate.cpp:43:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44,
from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrotate.cpp:38:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obsym.dir/obsym.cpp.o -o ../bin/obsym ../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 84%] Built target obrotamer
make -f tools/CMakeFiles/obgrep.dir/build.make tools/CMakeFiles/obgrep.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obgrep.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f tools/CMakeFiles/obgrep.dir/build.make tools/CMakeFiles/obgrep.dir/build
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 84%] Building CXX object tools/CMakeFiles/obgrep.dir/obgrep.cpp.o
[ 84%] Built target obsym
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obgrep.dir/obgrep.cpp.o -MF CMakeFiles/obgrep.dir/obgrep.cpp.o.d -o CMakeFiles/obgrep.dir/obgrep.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obgrep.cpp
make -f tools/CMakeFiles/obspectrophore.dir/build.make tools/CMakeFiles/obspectrophore.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obspectrophore.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f tools/CMakeFiles/obspectrophore.dir/build.make tools/CMakeFiles/obspectrophore.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 84%] Building CXX object tools/CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o -MF CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o.d -o CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obspectrophore.cpp
[ 84%] Linking CXX executable ../bin/obtautomer
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obtautomer.dir/link.txt --verbose=1
/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obtautomer.dir/obtautomer.cpp.o -o ../bin/obtautomer ../lib/i386-linux-gnu/libopenbabel.so.7.0.0
[ 84%] Linking CXX executable ../bin/obthermo
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obthermo.dir/link.txt --verbose=1
/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obthermo.dir/obthermo.cpp.o -o ../bin/obthermo ../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 84%] Built target obtautomer
make -f tools/CMakeFiles/obrms.dir/build.make tools/CMakeFiles/obrms.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obrms.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f tools/CMakeFiles/obrms.dir/build.make tools/CMakeFiles/obrms.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 84%] Building CXX object tools/CMakeFiles/obrms.dir/obrms.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obrms.dir/obrms.cpp.o -MF CMakeFiles/obrms.dir/obrms.cpp.o.d -o CMakeFiles/obrms.dir/obrms.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrms.cpp
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 84%] Built target obthermo
make -f src/GUI/CMakeFiles/obgui.dir/build.make src/GUI/CMakeFiles/obgui.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI/CMakeFiles/obgui.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f src/GUI/CMakeFiles/obgui.dir/build.make src/GUI/CMakeFiles/obgui.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 84%] Building CXX object src/GUI/CMakeFiles/obgui.dir/OBGUI.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/. -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT src/GUI/CMakeFiles/obgui.dir/OBGUI.cpp.o -MF CMakeFiles/obgui.dir/OBGUI.cpp.o.d -o CMakeFiles/obgui.dir/OBGUI.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/OBGUI.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obdistgen.cpp:29:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25,
from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obdistgen.cpp:27:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obgrep.cpp:28:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44,
from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obgrep.cpp:27:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obspectrophore.cpp:10:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obspectrophore.cpp:1:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 84%] Linking CXX executable ../bin/obrotate
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obrotate.dir/link.txt --verbose=1
/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obrotate.dir/obrotate.cpp.o -o ../bin/obrotate ../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 84%] Built target obrotate
make -f test/CMakeFiles/test_runner.dir/build.make test/CMakeFiles/test_runner.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/CMakeFiles/test_runner.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f test/CMakeFiles/test_runner.dir/build.make test/CMakeFiles/test_runner.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 84%] Building CXX object test/CMakeFiles/test_runner.dir/test_runner.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/test_runner.cpp.o -MF CMakeFiles/test_runner.dir/test_runner.cpp.o.d -o CMakeFiles/test_runner.dir/test_runner.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/test_runner.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrms.cpp:33:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44,
from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrms.cpp:31:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 84%] Building CXX object test/CMakeFiles/test_runner.dir/aligntest.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/aligntest.cpp.o -MF CMakeFiles/test_runner.dir/aligntest.cpp.o.d -o CMakeFiles/test_runner.dir/aligntest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/aligntest.cpp
[ 84%] Linking CXX executable ../bin/obgrep
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obgrep.dir/link.txt --verbose=1
/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obgrep.dir/obgrep.cpp.o -o ../bin/obgrep ../lib/i386-linux-gnu/libopenbabel.so.7.0.0
[ 84%] Linking CXX shared module ../../lib/i386-linux-gnu/cmlformat.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cmlformat.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/cmlformat.so CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o CMakeFiles/cmlformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 84%] Built target obgrep
make -f test/CMakeFiles/test_inchiwrite.dir/build.make test/CMakeFiles/test_inchiwrite.dir/depend
[ 84%] Linking CXX executable ../bin/obdistgen
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obdistgen.dir/link.txt --verbose=1
/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obdistgen.dir/obdistgen.cpp.o -o ../bin/obdistgen ../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 84%] Built target cmlformat
make -f test/CMakeFiles/roundtrip.dir/build.make test/CMakeFiles/roundtrip.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/CMakeFiles/roundtrip.dir/DependInfo.cmake --color=
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 84%] Built target obdistgen
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/CMakeFiles/test_inchiwrite.dir/DependInfo.cmake --color=
make -f scripts/CMakeFiles/bindings_python.dir/build.make scripts/CMakeFiles/bindings_python.dir/depend
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f test/CMakeFiles/roundtrip.dir/build.make test/CMakeFiles/roundtrip.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
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make -f test/CMakeFiles/test_inchiwrite.dir/build.make test/CMakeFiles/test_inchiwrite.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/scripts /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts/CMakeFiles/bindings_python.dir/DependInfo.cmake --color=
[ 84%] Building CXX object test/CMakeFiles/roundtrip.dir/roundtrip.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/roundtrip.dir/roundtrip.cpp.o -MF CMakeFiles/roundtrip.dir/roundtrip.cpp.o.d -o CMakeFiles/roundtrip.dir/roundtrip.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/roundtrip.cpp
[ 84%] Building CXX object test/CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o -MF CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o.d -o CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/inchiwrite.cpp
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
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[ 84%] Linking CXX shared module ../../lib/i386-linux-gnu/pubchemjsonformat.so
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[ 84%] Building CXX object scripts/CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/pubchemjsonformat.so CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbindings_python_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/python3.11 -I/usr/lib/i386-linux-gnu/perl/5.36/CORE -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT scripts/CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o -MF CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o.d -o CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/aligntest.cpp:1:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 84%] Built target pubchemjsonformat
make -f scripts/CMakeFiles/bindings_perl.dir/build.make scripts/CMakeFiles/bindings_perl.dir/depend
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/scripts /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts/CMakeFiles/bindings_perl.dir/DependInfo.cmake --color=
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f scripts/CMakeFiles/bindings_perl.dir/build.make scripts/CMakeFiles/bindings_perl.dir/build
make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 84%] Building CXX object scripts/CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbindings_perl_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/python3.11 -I/usr/lib/i386-linux-gnu/perl/5.36/CORE -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT scripts/CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o -MF CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o.d -o CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/inchiwrite.cpp:30:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/inchiwrite.cpp:25:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 84%] Linking CXX executable ../bin/obrms
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obrms.dir/link.txt --verbose=1
/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obrms.dir/obrms.cpp.o -o ../bin/obrms ../lib/i386-linux-gnu/libopenbabel.so.7.0.0
[ 84%] Linking CXX executable ../bin/obspectrophore
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obspectrophore.dir/link.txt --verbose=1
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/roundtrip.cpp:29:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/roundtrip.cpp:26:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o -o ../bin/obspectrophore ../lib/i386-linux-gnu/libopenbabel.so.7.0.0
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/OBGUI.cpp:23:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/wx-3.2/wx/stringimpl.h:66,
from /usr/include/wx-3.2/wx/unichar.h:15,
from /usr/include/wx-3.2/wx/strvararg.h:19,
from /usr/include/wx-3.2/wx/string.h:37,
from /usr/include/wx-3.2/wx/memory.h:15,
from /usr/include/wx-3.2/wx/object.h:19,
from /usr/include/wx-3.2/wx/tokenzr.h:14,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/./stdwx.h:24,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/OBGUI.cpp:20:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 84%] Built target obrms
[ 85%] Building CXX object test/CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o -MF CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o.d -o CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/getinchi.cpp
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 85%] Built target obspectrophore
[ 85%] Building CXX object test/CMakeFiles/test_runner.dir/aliastest.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/aliastest.cpp.o -MF CMakeFiles/test_runner.dir/aliastest.cpp.o.d -o CMakeFiles/test_runner.dir/aliastest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/aliastest.cpp
[ 86%] Building CXX object src/GUI/CMakeFiles/obgui.dir/stdwx.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/. -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT src/GUI/CMakeFiles/obgui.dir/stdwx.cpp.o -MF CMakeFiles/obgui.dir/stdwx.cpp.o.d -o CMakeFiles/obgui.dir/stdwx.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/stdwx.cpp
[ 86%] Linking CXX executable ../bin/roundtrip
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/cmake -E cmake_link_script CMakeFiles/roundtrip.dir/link.txt --verbose=1
/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/roundtrip.dir/roundtrip.cpp.o -o ../bin/roundtrip ../lib/i386-linux-gnu/libopenbabel.so.7.0.0
[ 86%] Linking CXX executable ../bin/test_inchiwrite
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/cmake -E cmake_link_script CMakeFiles/test_inchiwrite.dir/link.txt --verbose=1
/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o -o ../bin/test_inchiwrite ../lib/i386-linux-gnu/libopenbabel.so.7.0.0
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:3416:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/stdexcept:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:3317:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 86%] Built target roundtrip
[ 86%] Building CXX object src/GUI/CMakeFiles/obgui.dir/optswx.cpp.o
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/. -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT src/GUI/CMakeFiles/obgui.dir/optswx.cpp.o -MF CMakeFiles/obgui.dir/optswx.cpp.o.d -o CMakeFiles/obgui.dir/optswx.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/optswx.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/aliastest.cpp:14:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 86%] Built target test_inchiwrite
[ 87%] Building CXX object test/CMakeFiles/test_runner.dir/automorphismtest.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/automorphismtest.cpp.o -MF CMakeFiles/test_runner.dir/automorphismtest.cpp.o.d -o CMakeFiles/test_runner.dir/automorphismtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/automorphismtest.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:1775:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/stdexcept:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:1734:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/automorphismtest.cpp:1:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 87%] Building CXX object test/CMakeFiles/test_runner.dir/buildertest.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/buildertest.cpp.o -MF CMakeFiles/test_runner.dir/buildertest.cpp.o.d -o CMakeFiles/test_runner.dir/buildertest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/buildertest.cpp
[ 87%] Building CXX object test/CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o -MF CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o.d -o CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonconsistenttest.cpp
/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp: In function 'void _wrap_new_Dummy(PerlInterpreter*, CV*)':
/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11000:45: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
11000 | XS(_wrap_new_Dummy) { { int argvi = 0; std::binary_function< char const *,char const *,bool > *result = 0 ; dXSARGS;
| ^~~~~~~~~~~~~~~
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11002:20: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
11002 | result = (std::binary_function< char const *,char const *,bool > *)new std::binary_function< char const *,char const *,bool >();
| ^~~~~~~~~~~~~~~
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11002:81: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
11002 | result = (std::binary_function< char const *,char const *,bool > *)new std::binary_function< char const *,char const *,bool >();
| ^~~~~~~~~~~~~~~
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp: In function 'void _wrap_delete_Dummy(PerlInterpreter*, CV*)':
/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11006:10: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
11006 | std::binary_function< char const *,char const *,bool > *arg1 = (std::binary_function< char const *,char const *,bool > *) 0 ;
| ^~~~~~~~~~~~~~~
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11006:74: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
11006 | std::binary_function< char const *,char const *,bool > *arg1 = (std::binary_function< char const *,char const *,bool > *) 0 ;
| ^~~~~~~~~~~~~~~
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11012:36: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
11012 | arg1 = reinterpret_cast< std::binary_function< char const *,char const *,bool > * >(argp1); delete arg1;
| ^~~~~~~~~~~~~~~
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 87%] Building CXX object test/CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o -MF CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o.d -o CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonfragmenttest.cpp
/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp: In function 'PyObject* _wrap_new_dummy(PyObject*, PyObject*)':
/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:21928:8: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
21928 | std::binary_function< char const *,char const *,bool > *result = 0 ;
| ^~~~~~~~~~~~~~~
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:21930:18: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
21930 | result = (std::binary_function< char const *,char const *,bool > *)new std::binary_function< char const *,char const *,bool >();
| ^~~~~~~~~~~~~~~
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:21930:79: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
21930 | result = (std::binary_function< char const *,char const *,bool > *)new std::binary_function< char const *,char const *,bool >();
| ^~~~~~~~~~~~~~~
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp: In function 'PyObject* _wrap_delete_dummy(PyObject*, PyObject*)':
/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:21934:8: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
21934 | std::binary_function< char const *,char const *,bool > *arg1 = (std::binary_function< char const *,char const *,bool > *) 0 ;
| ^~~~~~~~~~~~~~~
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:21934:72: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
21934 | std::binary_function< char const *,char const *,bool > *arg1 = (std::binary_function< char const *,char const *,bool > *) 0 ;
| ^~~~~~~~~~~~~~~
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:21939:34: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
21939 | arg1 = reinterpret_cast< std::binary_function< char const *,char const *,bool > * >(argp1); delete arg1;
| ^~~~~~~~~~~~~~~
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/buildertest.cpp:1:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonconsistenttest.cpp:1:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonfragmenttest.cpp:1:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 87%] Building CXX object test/CMakeFiles/test_runner.dir/canonstabletest.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/canonstabletest.cpp.o -MF CMakeFiles/test_runner.dir/canonstabletest.cpp.o.d -o CMakeFiles/test_runner.dir/canonstabletest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonstabletest.cpp
[ 88%] Building CXX object test/CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o -MF CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o.d -o CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/carspacegrouptest.cpp
/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp: In function 'void* _p_OpenBabel__CharPtrLessTo_p_std__binary_functionT_char_const_p_char_const_p_bool_t(void*, int*)':
/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:46983:27: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
46983 | return (void *)((std::binary_function< char const *,char const *,bool > *) ((OpenBabel::CharPtrLess *) x));
| ^~~~~~~~~~~~~~~
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 88%] Building CXX object test/CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o -MF CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o.d -o CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/cifspacegrouptest.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/./optswx.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/optswx.cpp:22:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/wx-3.2/wx/stringimpl.h:66,
from /usr/include/wx-3.2/wx/unichar.h:15,
from /usr/include/wx-3.2/wx/strvararg.h:19,
from /usr/include/wx-3.2/wx/string.h:37,
from /usr/include/wx-3.2/wx/memory.h:15,
from /usr/include/wx-3.2/wx/object.h:19,
from /usr/include/wx-3.2/wx/tokenzr.h:14,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/./stdwx.h:24,
from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/optswx.cpp:19:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 88%] Building CXX object test/CMakeFiles/test_runner.dir/cistranstest.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/cistranstest.cpp.o -MF CMakeFiles/test_runner.dir/cistranstest.cpp.o.d -o CMakeFiles/test_runner.dir/cistranstest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/cistranstest.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/carspacegrouptest.cpp:20:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonstabletest.cpp:1:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/cifspacegrouptest.cpp:20:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/cistranstest.cpp:1:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp: In function 'void* _p_OpenBabel__CharPtrLessTo_p_std__binary_functionT_char_const_p_char_const_p_bool_t(void*, int*)':
/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:41097:27: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41097 | return (void *)((std::binary_function< char const *,char const *,bool > *) ((OpenBabel::CharPtrLess *) x));
| ^~~~~~~~~~~~~~~
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 88%] Building CXX object test/CMakeFiles/test_runner.dir/conversiontest.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/conversiontest.cpp.o -MF CMakeFiles/test_runner.dir/conversiontest.cpp.o.d -o CMakeFiles/test_runner.dir/conversiontest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/conversiontest.cpp
[ 88%] Building CXX object test/CMakeFiles/test_runner.dir/graphsymtest.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/graphsymtest.cpp.o -MF CMakeFiles/test_runner.dir/graphsymtest.cpp.o.d -o CMakeFiles/test_runner.dir/graphsymtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/graphsymtest.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/conversiontest.cpp:1:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/graphsymtest.cpp:1:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 89%] Building CXX object test/CMakeFiles/test_runner.dir/gziptest.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/gziptest.cpp.o -MF CMakeFiles/test_runner.dir/gziptest.cpp.o.d -o CMakeFiles/test_runner.dir/gziptest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/gziptest.cpp
[ 89%] Building CXX object test/CMakeFiles/test_runner.dir/addhtest.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/addhtest.cpp.o -MF CMakeFiles/test_runner.dir/addhtest.cpp.o.d -o CMakeFiles/test_runner.dir/addhtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/addhtest.cpp
[ 89%] Building CXX object test/CMakeFiles/test_runner.dir/implicitHtest.cpp.o
[ 89%] Building CXX object test/CMakeFiles/test_runner.dir/lssrtest.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/implicitHtest.cpp.o -MF CMakeFiles/test_runner.dir/implicitHtest.cpp.o.d -o CMakeFiles/test_runner.dir/implicitHtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/implicitHtest.cpp
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/lssrtest.cpp.o -MF CMakeFiles/test_runner.dir/lssrtest.cpp.o.d -o CMakeFiles/test_runner.dir/lssrtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/lssrtest.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/gziptest.cpp:26:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/gziptest.cpp:25:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 89%] Linking CXX executable ../../bin/obgui
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI && /usr/bin/cmake -E cmake_link_script CMakeFiles/obgui.dir/link.txt --verbose=1
/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obgui.dir/OBGUI.cpp.o CMakeFiles/obgui.dir/stdwx.cpp.o CMakeFiles/obgui.dir/optswx.cpp.o -o ../../bin/obgui ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 -L/usr/lib/i386-linux-gnu -pthread -lwx_baseu-3.2 -lwx_gtk3u_core-3.2
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/lssrtest.cpp:1:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/addhtest.cpp:26:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/addhtest.cpp:25:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/implicitHtest.cpp:1:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 89%] Built target obgui
[ 89%] Building CXX object test/CMakeFiles/test_runner.dir/isomorphismtest.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/isomorphismtest.cpp.o -MF CMakeFiles/test_runner.dir/isomorphismtest.cpp.o.d -o CMakeFiles/test_runner.dir/isomorphismtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/isomorphismtest.cpp
[ 90%] Building CXX object test/CMakeFiles/test_runner.dir/multicmltest.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/multicmltest.cpp.o -MF CMakeFiles/test_runner.dir/multicmltest.cpp.o.d -o CMakeFiles/test_runner.dir/multicmltest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/multicmltest.cpp
[ 90%] Building CXX object test/CMakeFiles/test_runner.dir/periodictest.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/periodictest.cpp.o -MF CMakeFiles/test_runner.dir/periodictest.cpp.o.d -o CMakeFiles/test_runner.dir/periodictest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/periodictest.cpp
[ 90%] Building CXX object test/CMakeFiles/test_runner.dir/regressionstest.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/regressionstest.cpp.o -MF CMakeFiles/test_runner.dir/regressionstest.cpp.o.d -o CMakeFiles/test_runner.dir/regressionstest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/regressionstest.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/isomorphismtest.cpp:1:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 90%] Building CXX object test/CMakeFiles/test_runner.dir/rotortest.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/rotortest.cpp.o -MF CMakeFiles/test_runner.dir/rotortest.cpp.o.d -o CMakeFiles/test_runner.dir/rotortest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/rotortest.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/multicmltest.cpp:26:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/multicmltest.cpp:25:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/periodictest.cpp:20:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/regressionstest.cpp:1:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 90%] Building CXX object test/CMakeFiles/test_runner.dir/shuffletest.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/shuffletest.cpp.o -MF CMakeFiles/test_runner.dir/shuffletest.cpp.o.d -o CMakeFiles/test_runner.dir/shuffletest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/shuffletest.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/rotortest.cpp:1:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/shuffletest.cpp:1:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 91%] Building CXX object test/CMakeFiles/test_runner.dir/smilestest.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/smilestest.cpp.o -MF CMakeFiles/test_runner.dir/smilestest.cpp.o.d -o CMakeFiles/test_runner.dir/smilestest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/smilestest.cpp
[ 91%] Building CXX object test/CMakeFiles/test_runner.dir/spectrophoretest.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/spectrophoretest.cpp.o -MF CMakeFiles/test_runner.dir/spectrophoretest.cpp.o.d -o CMakeFiles/test_runner.dir/spectrophoretest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/spectrophoretest.cpp
[ 91%] Building CXX object test/CMakeFiles/test_runner.dir/squareplanartest.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/squareplanartest.cpp.o -MF CMakeFiles/test_runner.dir/squareplanartest.cpp.o.d -o CMakeFiles/test_runner.dir/squareplanartest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/squareplanartest.cpp
[ 91%] Building CXX object test/CMakeFiles/test_runner.dir/stereotest.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/stereotest.cpp.o -MF CMakeFiles/test_runner.dir/stereotest.cpp.o.d -o CMakeFiles/test_runner.dir/stereotest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/stereotest.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/smilestest.cpp:1:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/spectrophoretest.cpp:3:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/spectrophoretest.cpp:1:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/squareplanartest.cpp:1:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/stereotest.cpp:1:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 91%] Building CXX object test/CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o -MF CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o.d -o CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/stereoperceptiontest.cpp
[ 92%] Building CXX object test/CMakeFiles/test_runner.dir/tautomertest.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/tautomertest.cpp.o -MF CMakeFiles/test_runner.dir/tautomertest.cpp.o.d -o CMakeFiles/test_runner.dir/tautomertest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/tautomertest.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/stereoperceptiontest.cpp:1:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/tautomertest.cpp:1:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 92%] Building CXX object test/CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o -MF CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o.d -o CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/tetrahedraltest.cpp
[ 92%] Building CXX object test/CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o -MF CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o.d -o CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/tetranonplanartest.cpp
[ 92%] Building CXX object test/CMakeFiles/test_runner.dir/tetraplanartest.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/tetraplanartest.cpp.o -MF CMakeFiles/test_runner.dir/tetraplanartest.cpp.o.d -o CMakeFiles/test_runner.dir/tetraplanartest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/tetraplanartest.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/tetrahedraltest.cpp:1:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/tetranonplanartest.cpp:1:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/tetraplanartest.cpp:1:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 92%] Building CXX object test/CMakeFiles/test_runner.dir/uniqueidtest.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/uniqueidtest.cpp.o -MF CMakeFiles/test_runner.dir/uniqueidtest.cpp.o.d -o CMakeFiles/test_runner.dir/uniqueidtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/uniqueidtest.cpp
[ 93%] Building CXX object test/CMakeFiles/test_runner.dir/maereadertest.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/maereadertest.cpp.o -MF CMakeFiles/test_runner.dir/maereadertest.cpp.o.d -o CMakeFiles/test_runner.dir/maereadertest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/maereadertest.cpp
[ 93%] Building CXX object test/CMakeFiles/test_runner.dir/aromatest.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/aromatest.cpp.o -MF CMakeFiles/test_runner.dir/aromatest.cpp.o.d -o CMakeFiles/test_runner.dir/aromatest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/aromatest.cpp
[ 93%] Building CXX object test/CMakeFiles/test_runner.dir/atom.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/atom.cpp.o -MF CMakeFiles/test_runner.dir/atom.cpp.o.d -o CMakeFiles/test_runner.dir/atom.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/atom.cpp
[ 93%] Building CXX object test/CMakeFiles/test_runner.dir/bond.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/bond.cpp.o -MF CMakeFiles/test_runner.dir/bond.cpp.o.d -o CMakeFiles/test_runner.dir/bond.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/bond.cpp
[ 93%] Building CXX object test/CMakeFiles/test_runner.dir/cansmi.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/cansmi.cpp.o -MF CMakeFiles/test_runner.dir/cansmi.cpp.o.d -o CMakeFiles/test_runner.dir/cansmi.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/cansmi.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/uniqueidtest.cpp:1:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/maereadertest.cpp:19:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/ostream:38,
from /usr/include/c++/12/iostream:39,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/aromatest.cpp:28:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/aromatest.cpp:25:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/atom.cpp:27:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/atom.cpp:25:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 94%] Building CXX object test/CMakeFiles/test_runner.dir/charge_mmff94.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/charge_mmff94.cpp.o -MF CMakeFiles/test_runner.dir/charge_mmff94.cpp.o.d -o CMakeFiles/test_runner.dir/charge_mmff94.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/charge_mmff94.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/cansmi.cpp:29:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/istream:38,
from /usr/include/c++/12/fstream:38,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/cansmi.cpp:26:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/bond.cpp:28:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/bond.cpp:25:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 94%] Building CXX object test/CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o -MF CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o.d -o CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/charge_gasteiger.cpp
[ 94%] Building CXX object test/CMakeFiles/test_runner.dir/conversion.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/conversion.cpp.o -MF CMakeFiles/test_runner.dir/conversion.cpp.o.d -o CMakeFiles/test_runner.dir/conversion.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/conversion.cpp
[ 94%] Building CXX object test/CMakeFiles/test_runner.dir/datatest.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/datatest.cpp.o -MF CMakeFiles/test_runner.dir/datatest.cpp.o.d -o CMakeFiles/test_runner.dir/datatest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/datatest.cpp
[ 94%] Building CXX object test/CMakeFiles/test_runner.dir/ffgaff.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/ffgaff.cpp.o -MF CMakeFiles/test_runner.dir/ffgaff.cpp.o.d -o CMakeFiles/test_runner.dir/ffgaff.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffgaff.cpp
[ 95%] Building CXX object test/CMakeFiles/test_runner.dir/ffghemical.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/ffghemical.cpp.o -MF CMakeFiles/test_runner.dir/ffghemical.cpp.o.d -o CMakeFiles/test_runner.dir/ffghemical.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffghemical.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/charge_mmff94.cpp:13:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/istream:38,
from /usr/include/c++/12/fstream:38,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/charge_mmff94.cpp:10:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/charge_gasteiger.cpp:13:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/istream:38,
from /usr/include/c++/12/fstream:38,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/charge_gasteiger.cpp:10:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffgaff.cpp:30:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/istream:38,
from /usr/include/c++/12/fstream:38,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffgaff.cpp:26:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/conversion.cpp:26:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/conversion.cpp:25:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffghemical.cpp:30:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/istream:38,
from /usr/include/c++/12/fstream:38,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffghemical.cpp:26:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 95%] Building CXX object test/CMakeFiles/test_runner.dir/ffmmff94.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/ffmmff94.cpp.o -MF CMakeFiles/test_runner.dir/ffmmff94.cpp.o.d -o CMakeFiles/test_runner.dir/ffmmff94.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffmmff94.cpp
[ 95%] Building CXX object test/CMakeFiles/test_runner.dir/ffuff.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/ffuff.cpp.o -MF CMakeFiles/test_runner.dir/ffuff.cpp.o.d -o CMakeFiles/test_runner.dir/ffuff.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffuff.cpp
[ 95%] Building CXX object test/CMakeFiles/test_runner.dir/formalcharge.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/formalcharge.cpp.o -MF CMakeFiles/test_runner.dir/formalcharge.cpp.o.d -o CMakeFiles/test_runner.dir/formalcharge.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/formalcharge.cpp
[ 95%] Building CXX object test/CMakeFiles/test_runner.dir/format.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/format.cpp.o -MF CMakeFiles/test_runner.dir/format.cpp.o.d -o CMakeFiles/test_runner.dir/format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/format.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffmmff94.cpp:28:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/istream:38,
from /usr/include/c++/12/fstream:38,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffmmff94.cpp:26:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 96%] Building CXX object test/CMakeFiles/test_runner.dir/formula.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/formula.cpp.o -MF CMakeFiles/test_runner.dir/formula.cpp.o.d -o CMakeFiles/test_runner.dir/formula.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/formula.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffuff.cpp:30:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/istream:38,
from /usr/include/c++/12/fstream:38,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffuff.cpp:26:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 96%] Building CXX object test/CMakeFiles/test_runner.dir/internalcoord.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/internalcoord.cpp.o -MF CMakeFiles/test_runner.dir/internalcoord.cpp.o.d -o CMakeFiles/test_runner.dir/internalcoord.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/internalcoord.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/formalcharge.cpp:29:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/istream:38,
from /usr/include/c++/12/fstream:38,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/formalcharge.cpp:26:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/format.cpp:27:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/format.cpp:25:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/formula.cpp:30:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/istream:38,
from /usr/include/c++/12/fstream:38,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/formula.cpp:26:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 96%] Building CXX object test/CMakeFiles/test_runner.dir/invalidsmarts.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/invalidsmarts.cpp.o -MF CMakeFiles/test_runner.dir/invalidsmarts.cpp.o.d -o CMakeFiles/test_runner.dir/invalidsmarts.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/invalidsmarts.cpp
[ 96%] Building CXX object test/CMakeFiles/test_runner.dir/invalidsmiles.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/invalidsmiles.cpp.o -MF CMakeFiles/test_runner.dir/invalidsmiles.cpp.o.d -o CMakeFiles/test_runner.dir/invalidsmiles.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/invalidsmiles.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/internalcoord.cpp:26:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/internalcoord.cpp:25:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 96%] Building CXX object test/CMakeFiles/test_runner.dir/iterators.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/iterators.cpp.o -MF CMakeFiles/test_runner.dir/iterators.cpp.o.d -o CMakeFiles/test_runner.dir/iterators.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/iterators.cpp
[ 97%] Building CXX object test/CMakeFiles/test_runner.dir/logp_psa.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/logp_psa.cpp.o -MF CMakeFiles/test_runner.dir/logp_psa.cpp.o.d -o CMakeFiles/test_runner.dir/logp_psa.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/logp_psa.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/invalidsmiles.cpp:26:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/invalidsmiles.cpp:25:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 97%] Building CXX object test/CMakeFiles/test_runner.dir/math.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/math.cpp.o -MF CMakeFiles/test_runner.dir/math.cpp.o.d -o CMakeFiles/test_runner.dir/math.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/math.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/iterators.cpp:32:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/istream:38,
from /usr/include/c++/12/fstream:38,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/iterators.cpp:27:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 97%] Building CXX object test/CMakeFiles/test_runner.dir/mol.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/mol.cpp.o -MF CMakeFiles/test_runner.dir/mol.cpp.o.d -o CMakeFiles/test_runner.dir/mol.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/mol.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/logp_psa.cpp:26:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/logp_psa.cpp:25:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 97%] Building CXX object test/CMakeFiles/test_runner.dir/pdbreadfile.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/pdbreadfile.cpp.o -MF CMakeFiles/test_runner.dir/pdbreadfile.cpp.o.d -o CMakeFiles/test_runner.dir/pdbreadfile.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdbreadfile.cpp
[ 97%] Building CXX object test/CMakeFiles/test_runner.dir/phmodel.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/phmodel.cpp.o -MF CMakeFiles/test_runner.dir/phmodel.cpp.o.d -o CMakeFiles/test_runner.dir/phmodel.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/phmodel.cpp
[ 98%] Building CXX object test/CMakeFiles/test_runner.dir/residue.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/residue.cpp.o -MF CMakeFiles/test_runner.dir/residue.cpp.o.d -o CMakeFiles/test_runner.dir/residue.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/residue.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/mol.cpp:26:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/mol.cpp:25:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 98%] Building CXX object test/CMakeFiles/test_runner.dir/ringtest.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/ringtest.cpp.o -MF CMakeFiles/test_runner.dir/ringtest.cpp.o.d -o CMakeFiles/test_runner.dir/ringtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/ringtest.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdbreadfile.cpp:26:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdbreadfile.cpp:25:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/phmodel.cpp:25:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/phmodel.cpp:24:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/residue.cpp:26:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/residue.cpp:25:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ringtest.cpp:33:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/istream:38,
from /usr/include/c++/12/fstream:38,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ringtest.cpp:27:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 98%] Building CXX object test/CMakeFiles/test_runner.dir/smartstest.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/smartstest.cpp.o -MF CMakeFiles/test_runner.dir/smartstest.cpp.o.d -o CMakeFiles/test_runner.dir/smartstest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/smartstest.cpp
[ 98%] Building CXX object test/CMakeFiles/test_runner.dir/smartsparse.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/smartsparse.cpp.o -MF CMakeFiles/test_runner.dir/smartsparse.cpp.o.d -o CMakeFiles/test_runner.dir/smartsparse.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/smartsparse.cpp
[ 98%] Building CXX object test/CMakeFiles/test_runner.dir/smilesmatch.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/smilesmatch.cpp.o -MF CMakeFiles/test_runner.dir/smilesmatch.cpp.o.d -o CMakeFiles/test_runner.dir/smilesmatch.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/smilesmatch.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/smartstest.cpp:30:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/istream:38,
from /usr/include/c++/12/fstream:38,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/smartstest.cpp:27:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 99%] Building CXX object test/CMakeFiles/test_runner.dir/unitcell.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/unitcell.cpp.o -MF CMakeFiles/test_runner.dir/unitcell.cpp.o.d -o CMakeFiles/test_runner.dir/unitcell.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/unitcell.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/smilesmatch.cpp:30:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/string:48,
from /usr/include/c++/12/bits/locale_classes.h:40,
from /usr/include/c++/12/bits/ios_base.h:41,
from /usr/include/c++/12/ios:42,
from /usr/include/c++/12/istream:38,
from /usr/include/c++/12/fstream:38,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/smilesmatch.cpp:27:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 99%] Building CXX object test/CMakeFiles/test_runner.dir/cmlreadfile.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/cmlreadfile.cpp.o -MF CMakeFiles/test_runner.dir/cmlreadfile.cpp.o.d -o CMakeFiles/test_runner.dir/cmlreadfile.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/cmlreadfile.cpp
[ 99%] Building CXX object test/CMakeFiles/test_runner.dir/obtest.cpp.o
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/obtest.cpp.o -MF CMakeFiles/test_runner.dir/obtest.cpp.o.d -o CMakeFiles/test_runner.dir/obtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.cpp
In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/cmlreadfile.cpp:26:
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template<class _Arg1, class _Arg2, class _Result> struct std::binary_function' is deprecated [-Wdeprecated-declarations]
41 | struct OBERROR CharPtrLess : public std::binary_function<const char*,const char*, bool>
| ^~~~~~~~~~~~~~~
In file included from /usr/include/c++/12/bits/refwrap.h:39,
from /usr/include/c++/12/vector:66,
from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44,
from /build/reproducible-path/openbabel-3.1.1+dfsg/test/cmlreadfile.cpp:25:
/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here
131 | struct binary_function
| ^~~~~~~~~~~~~~~
[ 99%] Linking CXX executable ../bin/test_runner
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/cmake -E cmake_link_script CMakeFiles/test_runner.dir/link.txt --verbose=1
/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/test_runner.dir/test_runner.cpp.o CMakeFiles/test_runner.dir/aligntest.cpp.o CMakeFiles/test_runner.dir/aliastest.cpp.o CMakeFiles/test_runner.dir/automorphismtest.cpp.o CMakeFiles/test_runner.dir/buildertest.cpp.o CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o CMakeFiles/test_runner.dir/canonstabletest.cpp.o CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o CMakeFiles/test_runner.dir/cistranstest.cpp.o CMakeFiles/test_runner.dir/conversiontest.cpp.o CMakeFiles/test_runner.dir/graphsymtest.cpp.o CMakeFiles/test_runner.dir/gziptest.cpp.o CMakeFiles/test_runner.dir/addhtest.cpp.o CMakeFiles/test_runner.dir/implicitHtest.cpp.o CMakeFiles/test_runner.dir/lssrtest.cpp.o CMakeFiles/test_runner.dir/isomorphismtest.cpp.o CMakeFiles/test_runner.dir/multicmltest.cpp.o CMakeFiles/test_runner.dir/periodictest.cpp.o CMakeFiles/test_runner.dir/regressionstest.cpp.o CMakeFiles/test_runner.dir/rotortest.cpp.o CMakeFiles/test_runner.dir/shuffletest.cpp.o CMakeFiles/test_runner.dir/smilestest.cpp.o CMakeFiles/test_runner.dir/spectrophoretest.cpp.o CMakeFiles/test_runner.dir/squareplanartest.cpp.o CMakeFiles/test_runner.dir/stereotest.cpp.o CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o CMakeFiles/test_runner.dir/tautomertest.cpp.o CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o CMakeFiles/test_runner.dir/tetraplanartest.cpp.o CMakeFiles/test_runner.dir/uniqueidtest.cpp.o CMakeFiles/test_runner.dir/maereadertest.cpp.o CMakeFiles/test_runner.dir/aromatest.cpp.o CMakeFiles/test_runner.dir/atom.cpp.o CMakeFiles/test_runner.dir/bond.cpp.o CMakeFiles/test_runner.dir/cansmi.cpp.o CMakeFiles/test_runner.dir/charge_mmff94.cpp.o CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o CMakeFiles/test_runner.dir/conversion.cpp.o CMakeFiles/test_runner.dir/datatest.cpp.o CMakeFiles/test_runner.dir/ffgaff.cpp.o CMakeFiles/test_runner.dir/ffghemical.cpp.o CMakeFiles/test_runner.dir/ffmmff94.cpp.o CMakeFiles/test_runner.dir/ffuff.cpp.o CMakeFiles/test_runner.dir/formalcharge.cpp.o CMakeFiles/test_runner.dir/format.cpp.o CMakeFiles/test_runner.dir/formula.cpp.o CMakeFiles/test_runner.dir/internalcoord.cpp.o CMakeFiles/test_runner.dir/invalidsmarts.cpp.o CMakeFiles/test_runner.dir/invalidsmiles.cpp.o CMakeFiles/test_runner.dir/iterators.cpp.o CMakeFiles/test_runner.dir/logp_psa.cpp.o CMakeFiles/test_runner.dir/math.cpp.o CMakeFiles/test_runner.dir/mol.cpp.o CMakeFiles/test_runner.dir/pdbreadfile.cpp.o CMakeFiles/test_runner.dir/phmodel.cpp.o CMakeFiles/test_runner.dir/residue.cpp.o CMakeFiles/test_runner.dir/ringtest.cpp.o CMakeFiles/test_runner.dir/smartstest.cpp.o CMakeFiles/test_runner.dir/smartsparse.cpp.o CMakeFiles/test_runner.dir/smilesmatch.cpp.o CMakeFiles/test_runner.dir/unitcell.cpp.o CMakeFiles/test_runner.dir/cmlreadfile.cpp.o CMakeFiles/test_runner.dir/obtest.cpp.o -o ../bin/test_runner ../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[ 99%] Built target test_runner
[ 99%] Linking CXX shared module ../lib/i386-linux-gnu/_openbabel.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts && /usr/bin/cmake -E cmake_link_script CMakeFiles/bindings_python.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/i386-linux-gnu/_openbabel.so "CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o" -lpython3.11 ../lib/i386-linux-gnu/libopenbabel.so.7.0.0
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[100%] Built target bindings_python
[100%] Linking CXX shared module ../lib/i386-linux-gnu/OpenBabel.so
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts && /usr/bin/cmake -E cmake_link_script CMakeFiles/bindings_perl.dir/link.txt --verbose=1
/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/i386-linux-gnu/OpenBabel.so "CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o" /usr/lib/i386-linux-gnu/libperl.so.5.36 ../lib/i386-linux-gnu/libopenbabel.so.7.0.0 -ldl -lm -lpthread -lc -lcrypt
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
[100%] Built target bindings_perl
make[3]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
/usr/bin/cmake -E cmake_progress_start /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/CMakeFiles 0
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/usr/bin/cmake -S/build/reproducible-path/openbabel-3.1.1+dfsg -B/build/reproducible-path/openbabel-3.1.1+dfsg/builddir --check-build-system CMakeFiles/Makefile.cmake 0
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make[3]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
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make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
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make[5]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/doc /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/doc /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/doc/CMakeFiles/docs.dir/DependInfo.cmake --color=
make[5]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make -f doc/CMakeFiles/docs.dir/build.make doc/CMakeFiles/docs.dir/build
make[5]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
cd /build/reproducible-path/openbabel-3.1.1+dfsg && /usr/bin/doxygen /build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile
warning: Tag 'TCL_SUBST' at line 203 of file '/build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile' has become obsolete.
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warning: Tag 'SYMBOL_CACHE_SIZE' at line 336 of file '/build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile' has become obsolete.
To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u"
warning: Tag 'COLS_IN_ALPHA_INDEX' at line 867 of file '/build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile' has become obsolete.
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warning: Tag 'LATEX_SOURCE_CODE' at line 1324 of file '/build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile' has become obsolete.
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warning: Tag 'XML_SCHEMA' at line 1422 of file '/build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile' has become obsolete.
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warning: Tag 'XML_DTD' at line 1428 of file '/build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile' has become obsolete.
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warning: Tag 'PERL_PATH' at line 1599 of file '/build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile' has become obsolete.
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warning: Tag 'MSCGEN_PATH' at line 1620 of file '/build/reproducible-path/openbabel-3.1.1+dfsg/Doxyfile' has become obsolete.
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warning: argument 'a4wide' for option PAPER_TYPE is not a valid enum value
Using the default: a4!
warning: doxygen no longer ships with the FreeSans font.
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/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/rotor.h:580: warning: unbalanced grouping commands
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/stereo/tetraplanar.h:38: warning: multiple use of section label 'Combinations' while adding section, (first occurrence: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/stereo/tetranonplanar.h, line 41)
/build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:336: warning: documented symbol 'int DiverseConfGen' was not declared or defined.
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/canon.h:28: warning: found documented return type for OpenBabel::CanonicalLabels that does not return anything
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/data_utilities.h:39: warning: The following parameters of OpenBabel::extract_thermochemistry(OpenBabel::OBMol &mol, bool bVerbose, int *Nsymm, int Nrotbonds, double dbdt, double *temperature, double *DeltaHf0, double *DeltaHfT, double *DeltaGfT, double *DeltaSfT, double *S0T, double *CVT, double *CPT, std::vector< double > &Scomponents, double *ZPVE) are not documented:
parameter 'Nrotbonds'
parameter 'dbdt'
parameter 'CPT'
parameter 'ZPVE'
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/data.h:163: warning: argument 'Unnamed' of command @param is not found in the argument list of OBAtomicHeatOfFormationTable::ParseLine(const char *line)
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/data.h:163: warning: The following parameter of OpenBabel::OBAtomicHeatOfFormationTable::ParseLine(const char *line) is not documented:
parameter 'line'
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/data.h:167: warning: argument 'dhof1' of command @param is not found in the argument list of OBAtomicHeatOfFormationTable::GetHeatOfFormation(std::string elem, int charge, std::string method, double T, double *dhof0, double *dhofT, double *S0T)
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/data.h:167: warning: The following parameter of OpenBabel::OBAtomicHeatOfFormationTable::GetHeatOfFormation(std::string elem, int charge, std::string method, double T, double *dhof0, double *dhofT, double *S0T) is not documented:
parameter 'dhofT'
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:154: warning: found documented return type for OpenBabel::OBFFCalculation2::SetupPointers that does not return anything
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:183: warning: found documented return type for OpenBabel::OBFFCalculation3::SetupPointers that does not return anything
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:214: warning: found documented return type for OpenBabel::OBFFCalculation4::SetupPointers that does not return anything
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/griddata.h:53: warning: found documented return type for OpenBabel::OBGridData::GetAxes that does not return anything
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/griddata.h:63: warning: found documented return type for OpenBabel::OBGridData::GetAxes that does not return anything
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/griddata.h:65: warning: found documented return type for OpenBabel::OBGridData::GetNumberOfPoints that does not return anything
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/griddata.h:69: warning: found documented return type for OpenBabel::OBGridData::GetNumberOfSteps that does not return anything
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/rotamer.h:90: warning: found documented return type for OpenBabel::OBRotamerList::GetReferenceArray that does not return anything
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/rotamer.h:110: warning: found documented return type for OpenBabel::OBRotamerList::ExpandConformerList that does not return anything
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/rotor.h:79: warning: found documented return type for OpenBabel::OBRotorRule::GetReferenceAtoms that does not return anything
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/text.h:41: warning: argument 'pos' from the argument list of OpenBabel::OBText::GetText has multiple @param documentation sections
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/text.h:41: warning: argument 'ToInsertOnly' from the argument list of OpenBabel::OBText::GetText has multiple @param documentation sections
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/generic.h:508: warning: argument 'cart' of command @param is not found in the argument list of OBUnitCell::MinimumImageFractional(vector3 frac)
/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/generic.h:508: warning: The following parameter of OpenBabel::OBUnitCell::MinimumImageFractional(vector3 frac) is not documented:
parameter 'frac'
make[5]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
Built target docs
make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
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make[1]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg'
debian/rules override_dh_auto_test
make[1]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg'
BABEL_LIBDIR=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu \
LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu \
dh_auto_test
cd builddir && make -j8 test ARGS\+=--verbose ARGS\+=-j8
make[2]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
Running tests...
/usr/bin/ctest --force-new-ctest-process --verbose -j8
UpdateCTestConfiguration from :/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/DartConfiguration.tcl
Parse Config file:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/DartConfiguration.tcl
UpdateCTestConfiguration from :/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/DartConfiguration.tcl
Parse Config file:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/DartConfiguration.tcl
Test project /build/reproducible-path/openbabel-3.1.1+dfsg/builddir
Constructing a list of tests
Done constructing a list of tests
Updating test list for fixtures
Added 0 tests to meet fixture requirements
Checking test dependency graph...
Checking test dependency graph end
test 1
Start 1: test_align_1
1: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "aligntest" "1"
1: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
1: Environment variables:
1: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
1: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
1: Test timeout computed to be: 1500
test 2
Start 2: test_align_2
2: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "aligntest" "2"
2: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
2: Environment variables:
2: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
2: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
2: Test timeout computed to be: 1500
test 3
Start 3: test_align_3
3: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "aligntest" "3"
3: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
3: Environment variables:
3: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
3: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
3: Test timeout computed to be: 1500
test 4
Start 4: test_align_4
4: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "aligntest" "4"
4: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
4: Environment variables:
4: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
4: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
4: Test timeout computed to be: 1500
test 5
Start 5: test_align_5
5: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "aligntest" "5"
5: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
5: Environment variables:
5: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
5: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
5: Test timeout computed to be: 1500
test 6
Start 6: test_alias_1
6: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "aliastest" "1"
6: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
6: Environment variables:
6: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
6: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
6: Test timeout computed to be: 1500
test 7
Start 7: test_automorphism_1
7: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "automorphismtest" "1"
7: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
7: Environment variables:
7: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
7: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
7: Test timeout computed to be: 1500
test 8
Start 8: test_automorphism_2
8: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "automorphismtest" "2"
8: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
8: Environment variables:
8: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
8: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
8: Test timeout computed to be: 1500
1/229 Test #3: test_align_3 ..................... Passed 0.04 sec
test 9
Start 9: test_automorphism_3
9: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "automorphismtest" "3"
9: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
9: Environment variables:
9: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
9: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
9: Test timeout computed to be: 1500
2/229 Test #1: test_align_1 ..................... Passed 0.06 sec
test 10
Start 10: test_automorphism_4
10: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "automorphismtest" "4"
10: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
10: Environment variables:
10: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
10: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
10: Test timeout computed to be: 1500
3/229 Test #2: test_align_2 ..................... Passed 0.07 sec
test 11
Start 11: test_automorphism_5
11: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "automorphismtest" "5"
11: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
11: Environment variables:
11: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
11: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
11: Test timeout computed to be: 1500
9: Hao, Xu paper, fig. 2: structure 2
11: Hao, Xu paper, fig. 2: structure 4
10: Hao, Xu paper, fig. 2: structure 3
8: Hao, Xu paper, fig. 2: structure 1
7: testAutomorphisms
7: 8
4/229 Test #8: test_automorphism_2 .............. Passed 0.24 sec
test 12
Start 12: test_automorphism_6
12: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "automorphismtest" "6"
12: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
12: Environment variables:
12: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
12: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
12: Test timeout computed to be: 1500
5/229 Test #9: test_automorphism_3 .............. Passed 0.22 sec
test 13
Start 13: test_automorphism_7
13: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "automorphismtest" "7"
13: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
13: Environment variables:
13: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
13: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
13: Test timeout computed to be: 1500
6/229 Test #10: test_automorphism_4 .............. Passed 0.22 sec
test 14
Start 14: test_automorphism_8
14: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "automorphismtest" "8"
14: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
14: Environment variables:
14: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
14: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
14: Test timeout computed to be: 1500
7/229 Test #11: test_automorphism_5 .............. Passed 0.22 sec
test 15
Start 15: test_automorphism_9
15: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "automorphismtest" "9"
15: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
15: Environment variables:
15: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
15: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
15: Test timeout computed to be: 1500
8/229 Test #7: test_automorphism_1 .............. Passed 0.30 sec
test 16
Start 16: test_automorphism_10
16: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "automorphismtest" "10"
16: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
16: Environment variables:
16: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
16: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
16: Test timeout computed to be: 1500
6:
9/229 Test #6: test_alias_1 ..................... Passed 0.32 sec
test 17
Start 17: test_builder_1
17: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "buildertest" "1"
17: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
17: Environment variables:
17: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
17: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
17: Test timeout computed to be: 1500
12: Hao, Xu paper, fig. 2: structure 5
10/229 Test #12: test_automorphism_6 .............. Passed 0.09 sec
test 18
Start 18: test_builder_2
18: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "buildertest" "2"
18: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
18: Environment variables:
18: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
18: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
18: Test timeout computed to be: 1500
17: Starting forcefield.sdf
18: Starting filterset.sdf
15: Hao, Xu paper, fig. 2: structure 8
11/229 Test #4: test_align_4 ..................... Passed 0.38 sec
test 19
Start 19: test_builder_3
19: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "buildertest" "3"
19: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
19: Environment variables:
19: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
19: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
19: Test timeout computed to be: 1500
13: Hao, Xu paper, fig. 2: structure 6
12/229 Test #15: test_automorphism_9 .............. Passed 0.10 sec
test 20
Start 20: test_builder_4
20: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "buildertest" "4"
20: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
20: Environment variables:
20: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
20: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
20: Test timeout computed to be: 1500
19: SMILES OC1=CC3=C([C@@]2([H])CC[C@@]4(C)[C@](CC[C@@H]4O)([H])[C@@]([H])2[C@H](CCCCCCCCCS(CCCC(F)(F)C(F)(F)F)=O)C3)C=C1
14: Hao, Xu paper, fig. 2: structure 7
13/229 Test #13: test_automorphism_7 .............. Passed 0.14 sec
test 21
Start 21: test_builder_5
21: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "buildertest" "5"
21: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
21: Environment variables:
21: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
21: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
21: Test timeout computed to be: 1500
20: SMILES O1C[C@H]2O[C@H]2c2ccc(Oc3c(O)ccc(CCC1=O)c3)cc2
16: Hao, Xu paper, fig. 2: structure 9
14/229 Test #14: test_automorphism_8 .............. Passed 0.14 sec
test 22
Start 22: test_builder_6
22: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "buildertest" "6"
22: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
22: Environment variables:
22: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
22: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
22: Test timeout computed to be: 1500
21: SMILES N12[C@@H]([C@@H](NC([C@@H](c3ccsc3)C(=O)O)=O)C2=O)SC(C)(C)[C@@-]1C(=O)O
15/229 Test #16: test_automorphism_10 ............. Passed 0.13 sec
test 23
Start 23: test_canonconsistent_1
23: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "canonconsistenttest" "1"
23: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
23: Environment variables:
23: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
23: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
23: Test timeout computed to be: 1500
22: SMILES OC1(C2=CN(CC3=CC=CC=C3F)N=N2)CCOC1
16/229 Test #5: test_align_5 ..................... Passed 0.51 sec
test 24
Start 24: test_canonconsistent_2
24: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "canonconsistenttest" "2"
24: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
24: Environment variables:
24: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
24: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
24: Test timeout computed to be: 1500
21: ==============================
21: *** Open Babel Warning in ParseSmiles
21: Ignoring stereochemistry. Not enough connections to this atom.
17:
24: PASSED TESTS: 10/10
17/229 Test #24: test_canonconsistent_2 ........... Passed 0.12 sec
test 25
Start 25: test_canonconsistent_3
25: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "canonconsistenttest" "3"
25: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
25: Environment variables:
25: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
25: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
25: Test timeout computed to be: 1500
18: 56
18/229 Test #21: test_builder_5 ................... Passed 0.29 sec
test 26
Start 26: test_canonfragment_1
26: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "canonfragmenttest" "1"
26: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
26: Environment variables:
26: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
26: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
26: Test timeout computed to be: 1500
19/229 Test #20: test_builder_4 ................... Passed 0.32 sec
test 27
Start 27: test_canonstable_1
27: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "canonstabletest" "1"
27: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
27: Environment variables:
27: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
27: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
27: Test timeout computed to be: 1500
25: PASSED TESTS: 20/20
20/229 Test #22: test_builder_6 ................... Passed 0.33 sec
test 28
Start 28: test_carspacegroup_1
28: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "carspacegrouptest" "1"
28: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
28: Environment variables:
28: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
28: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
28: Test timeout computed to be: 1500
21/229 Test #25: test_canonconsistent_3 ........... Passed 0.14 sec
test 29
Start 29: test_carspacegroup_2
29: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "carspacegrouptest" "2"
29: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
29: Environment variables:
29: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
29: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
29: Test timeout computed to be: 1500
22/229 Test #19: test_builder_3 ................... Passed 0.42 sec
test 30
Start 30: test_carspacegroup_3
30: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "carspacegrouptest" "3"
30: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
30: Environment variables:
30: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
30: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
30: Test timeout computed to be: 1500
23/229 Test #26: test_canonfragment_1 ............. Passed 0.15 sec
test 31
Start 31: test_carspacegroup_4
31: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "carspacegrouptest" "4"
31: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
31: Environment variables:
31: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
31: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
31: Test timeout computed to be: 1500
24/229 Test #28: test_carspacegroup_1 ............. Passed 0.18 sec
test 32
Start 32: test_cifspacegroup_1
32: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "1"
32: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
32: Environment variables:
32: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
32: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
32: Test timeout computed to be: 1500
23: PASSED TESTS: 18/18
25/229 Test #23: test_canonconsistent_1 ........... Passed 0.95 sec
test 33
Start 33: test_cifspacegroup_2
33: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "2"
33: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
33: Environment variables:
33: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
33: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
33: Test timeout computed to be: 1500
26/229 Test #31: test_carspacegroup_4 ............. Passed 2.73 sec
test 34
Start 34: test_cifspacegroup_3
34: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "3"
34: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
34: Environment variables:
34: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
34: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
34: Test timeout computed to be: 1500
27/229 Test #29: test_carspacegroup_2 ............. Passed 2.82 sec
test 35
Start 35: test_cifspacegroup_4
35: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "4"
35: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
35: Environment variables:
35: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
35: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
35: Test timeout computed to be: 1500
28/229 Test #34: test_cifspacegroup_3 ............. Passed 0.04 sec
test 36
Start 36: test_cifspacegroup_5
36: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "5"
36: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
36: Environment variables:
36: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
36: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
36: Test timeout computed to be: 1500
29/229 Test #32: test_cifspacegroup_1 ............. Passed 2.73 sec
test 37
Start 37: test_cifspacegroup_6
37: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "6"
37: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
37: Environment variables:
37: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
37: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
37: Test timeout computed to be: 1500
30/229 Test #30: test_carspacegroup_3 ............. Passed 2.88 sec
test 38
Start 38: test_cifspacegroup_7
38: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "7"
38: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
38: Environment variables:
38: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
38: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
38: Test timeout computed to be: 1500
31/229 Test #33: test_cifspacegroup_2 ............. Passed 2.86 sec
test 39
Start 39: test_cifspacegroup_8
39: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "8"
39: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
39: Environment variables:
39: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
39: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
39: Test timeout computed to be: 1500
32/229 Test #38: test_cifspacegroup_7 ............. Passed 1.83 sec
test 40
Start 40: test_cifspacegroup_9
40: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "9"
40: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
40: Environment variables:
40: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
40: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
40: Test timeout computed to be: 1500
35: ==============================
35: *** Open Babel Warning in Find
35: Unknown space group error, please file a bug report.
35: ==============================
35: *** Open Babel Warning in Do
35: Converting to P 1 cell using available symmetry transformations.
33/229 Test #35: test_cifspacegroup_4 ............. Passed 2.38 sec
test 41
Start 41: test_cifspacegroup_10
41: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "10"
41: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
41: Environment variables:
41: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
41: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
41: Test timeout computed to be: 1500
34/229 Test #37: test_cifspacegroup_6 ............. Passed 2.43 sec
test 42
Start 42: test_cifspacegroup_11
42: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "11"
42: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
42: Environment variables:
42: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
42: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
42: Test timeout computed to be: 1500
35/229 Test #36: test_cifspacegroup_5 ............. Passed 2.68 sec
test 43
Start 43: test_cifspacegroup_12
43: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "12"
43: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
43: Environment variables:
43: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
43: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
43: Test timeout computed to be: 1500
36/229 Test #39: test_cifspacegroup_8 ............. Passed 2.94 sec
test 44
Start 44: test_cifspacegroup_13
44: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cifspacegrouptest" "13"
44: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
44: Environment variables:
44: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
44: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
44: Test timeout computed to be: 1500
37/229 Test #44: test_cifspacegroup_13 ............ Passed 0.43 sec
test 45
Start 45: test_cistrans_1
45: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cistranstest" "1"
45: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
45: Environment variables:
45: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
45: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
45: Test timeout computed to be: 1500
38/229 Test #45: test_cistrans_1 .................. Passed 0.03 sec
test 46
Start 46: test_cistrans_2
46: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cistranstest" "2"
46: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
46: Environment variables:
46: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
46: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
46: Test timeout computed to be: 1500
39/229 Test #46: test_cistrans_2 .................. Passed 0.03 sec
test 47
Start 47: test_cistrans_3
47: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cistranstest" "3"
47: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
47: Environment variables:
47: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
47: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
47: Test timeout computed to be: 1500
47: ==============================
47: *** Open Babel Error in SetConfig
47: OBCisTransStereo::SetConfig : double bond begin id is invalid.
47: ==============================
47: *** Open Babel Error in SetConfig
47: OBCisTransStereo::SetConfig : double bond end id is invalid.
47: ==============================
47: *** Open Babel Error in SetConfig
47: OBCisTransStereo::SetConfig : found 0 reference ids, should be 4.
40/229 Test #47: test_cistrans_3 .................. Passed 0.03 sec
test 48
Start 48: test_cistrans_4
48: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cistranstest" "4"
48: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
48: Environment variables:
48: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
48: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
48: Test timeout computed to be: 1500
41/229 Test #48: test_cistrans_4 .................. Passed 0.03 sec
test 49
Start 49: test_cistrans_5
49: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cistranstest" "5"
49: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
49: Environment variables:
49: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
49: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
49: Test timeout computed to be: 1500
42/229 Test #49: test_cistrans_5 .................. Passed 0.03 sec
test 50
Start 50: test_cistrans_6
50: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cistranstest" "6"
50: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
50: Environment variables:
50: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
50: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
50: Test timeout computed to be: 1500
43/229 Test #50: test_cistrans_6 .................. Passed 0.17 sec
test 51
Start 51: test_cistrans_7
51: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cistranstest" "7"
51: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
51: Environment variables:
51: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
51: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
51: Test timeout computed to be: 1500
44/229 Test #40: test_cifspacegroup_9 ............. Passed 2.60 sec
test 52
Start 52: test_cistrans_8
52: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cistranstest" "8"
52: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
52: Environment variables:
52: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
52: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
52: Test timeout computed to be: 1500
45/229 Test #51: test_cistrans_7 .................. Passed 0.18 sec
test 53
Start 53: test_cistrans_9
53: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cistranstest" "9"
53: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
53: Environment variables:
53: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
53: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
53: Test timeout computed to be: 1500
52: ==============================
52: *** Open Babel Information in IsOnSameAtom
52: OBCisTransStereo::IsOnSameAtom : Atoms with id1 & id2 don't exist, must be a (deleted) hydrogens.
46/229 Test #52: test_cistrans_8 .................. Passed 0.18 sec
test 54
Start 54: test_conversion_1
54: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "conversion" "1"
54: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
54: Environment variables:
54: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
54: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
54: Test timeout computed to be: 1500
53: ==============================
53: *** Open Babel Information in IsOnSameAtom
53: OBCisTransStereo::IsOnSameAtom : Atoms with id1 & id2 don't exist, must be a (deleted) hydrogens.
47/229 Test #53: test_cistrans_9 .................. Passed 0.20 sec
test 55
Start 55: test_graphsym_1
55: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "graphsymtest" "1"
55: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
55: Environment variables:
55: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
55: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
55: Test timeout computed to be: 1500
48/229 Test #41: test_cifspacegroup_10 ............ Passed 2.38 sec
test 56
Start 56: test_graphsym_2
56: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "graphsymtest" "2"
56: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
56: Environment variables:
56: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
56: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
56: Test timeout computed to be: 1500
55: Testing generic smiles <-> canonical smiles
56: Testing generic smiles <-> canonical smiles
54: ==============================
54: *** Open Babel Warning in WriteMolecule
54: No 2D or 3D coordinates exist. Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D.
54: # Unit tests for OBConversion
54: 1..9
54: ok 1
54: ok 2
54: ok 3
54: ok 4
54: ok 5
54: ok 6
54: ok 7
54: ok 8
49/229 Test #54: test_conversion_1 ................ Passed 0.16 sec
test 57
Start 57: test_graphsym_3
57: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "graphsymtest" "3"
57: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
57: Environment variables:
57: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
57: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
57: Test timeout computed to be: 1500
57: stereo/razinger_fig3.mol
55: smiles: C[C@H](O)N
55: mol1.NumAtoms = 4
55: canSmiles: C[C@H](O)N
55: mol2.NumAtoms = 4
55: .
55:
55: Testing generic smiles <-> canonical smiles
55: smiles: Cl[C@@](CCl)(I)Br
55: mol1.NumAtoms = 6
55: canSmiles: ClC[C@](I)(Br)Cl
55: mol2.NumAtoms = 6
55: .
55:
55: Testing generic smiles <-> canonical smiles
55: smiles: Cl/C=C/F
55: mol1.NumAtoms = 4
55: canSmiles: F/C=C/Cl
55: mol2.NumAtoms = 4
55: .
55:
55: Testing generic smiles <-> canonical smiles
55: smiles: CCC[C@@H](O)CC\C=C\C=C\C#CC#C\C=C\CO
55: mol1.NumAtoms = 19
55: canSmiles: CCC[C@H](CC/C=C/C=C/C#CC#C/C=C/CO)O
55: mol2.NumAtoms = 19
55: .
55:
55: Testing generic smiles <-> canonical smiles
55: smiles: O1C=C[C@H]([C@H]1O2)c3c2cc(OC)c4c3OC(=O)C5=C4CCC(=O)5
55: mol1.NumAtoms = 23
55: canSmiles: COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)C=CO3
55: mol2.NumAtoms = 23
55: .
55:
55: Testing generic smiles <-> canonical smiles
55: smiles: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1
55: mol1.NumAtoms = 12
55: canSmiles: OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)O
55: mol2.NumAtoms = 12
55: .
55:
55: Testing generic smiles <-> canonical smiles
55: smiles: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H]2[C@@H]1c3c(O)c(OC)c(O)cc3C(=O)O2
55: mol1.NumAtoms = 23
55: canSmiles: OC[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1c2c(O)c(c(c1)O)OC
55: mol2.NumAtoms = 23
55: .
55:
55: Testing generic smiles <-> canonical smiles
55: smiles: CC(=O)OCCC(/C)=C\C[C@H](C(C)=C)CCC=C
55: mol1.NumAtoms = 18
55: canSmiles: C=CCC[C@@H](C(=C)C)C/C=C(\CCOC(=O)C)/C
55: mol2.NumAtoms = 18
55: .
55:
55: Testing generic smiles <-> canonical smiles
55: smiles: CC[C@H](O1)CC[C@@]12CCCO2
55: mol1.NumAtoms = 11
55: canSmiles: CC[C@H]1CC[C@]2(O1)CCCO2
55: mol2.NumAtoms = 11
55: .
55:
55: Testing generic smiles <-> canonical smiles
55: smiles: CN1CCC[C@H]1c2cccnc2
55: mol1.NumAtoms = 12
55: canSmiles: CN1CCC[C@H]1c1cccnc1
55: mol2.NumAtoms = 12
55: .
55:
55: Testing generic smiles <-> canonical smiles
55: smiles: C(CS[14CH2][14C@@H]1[14C@H]([14C@H]([14CH](O1)O)O)O)[C@@H](C(=O)O)N
55: mol1.NumAtoms = 17
55: canSmiles: N[C@H](C(=O)O)CCS[14CH2][14C@H]1O[14CH]([14C@@H]([14C@@H]1O)O)O
55: mol2.NumAtoms = 17
55: .
55:
55: Testing generic smiles <-> canonical smiles
55: smiles: CCC[C@@H]1C[C@H](N(C1)C)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)OP(=O)(O)O)O)O)C(C)Cl
55: mol1.NumAtoms = 31
55: canSmiles: CCC[C@H]1CN([C@@H](C1)C(=O)NC([C@H]1O[C@H](SC)[C@@H]([C@H]([C@H]1O)O)OP(=O)(O)O)C(Cl)C)C
55: mol2.NumAtoms = 31
55: .
55:
55: Testing generic smiles <-> canonical smiles
55: smiles: CC(C)[C@H]1CC[C@]([C@@H]2[C@@H]1C=C(COC2=O)C(=O)O)(CCl)O
55: mol1.NumAtoms = 21
55: canSmiles: ClC[C@]1(O)CC[C@@H]([C@@H]2[C@@H]1C(=O)OCC(=C2)C(=O)O)C(C)C
55: mol2.NumAtoms = 21
55: .
55:
55: Testing generic smiles <-> canonical smiles
55: smiles: CC(C)[C@@]12C[C@@H]1[C@@H](C)C(=O)C2
55: mol1.NumAtoms = 11
55: canSmiles: O=C1C[C@]2([C@@H]([C@H]1C)C2)C(C)C
55: mol2.NumAtoms = 11
55: .
55:
50/229 Test #55: test_graphsym_1 .................. Passed 0.20 sec
test 58
Start 58: test_graphsym_4
58: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "graphsymtest" "4"
58: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
58: Environment variables:
58: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
58: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
58: Test timeout computed to be: 1500
56: smiles: Cc1cn(c(=O)[nH]c1=O)[C@H]1C[C@@H]([C@H](O1)CNCc1ccccc1)O
56: mol1.NumAtoms = 24
56: canSmiles: O[C@H]1C[C@@H](O[C@@H]1CNCc1ccccc1)n1cc(C)c(=O)[nH]c1=O
56: mol2.NumAtoms = 24
56: .
56:
58: stereo/razinger_fig7_20.mol
51/229 Test #56: test_graphsym_2 .................. Passed 0.23 sec
test 59
Start 59: test_graphsym_5
59: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "graphsymtest" "5"
59: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
59: Environment variables:
59: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
59: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
59: Test timeout computed to be: 1500
59: stereo/razinger_fig7_48.mol
57: 1: 1
57: 2: 1
57: 3: 1
57: 4: 1
57: 5: 2
57: 6: 2
57: 7: 2
57: 8: 2
57: 9: 3
57: 10: 3
57: 11: 3
57: 12: 3
57: 13: 4
57: 14: 4
57: stereo/razinger_fig7_1.mol
57: 1: 1
57: 2: 5
57: 3: 2
57: 4: 4
57: 5: 3
57: stereo/razinger_fig7_2.mol
57: 1: 4
57: 2: 5
57: 3: 7
57: 4: 6
57: 5: 6
57: 6: 7
57: 7: 5
57: 8: 4
57: 9: 3
57: 10: 3
57: 11: 2
57: 12: 2
57: 13: 1
57: 14: 1
57: stereo/razinger_fig7_3.mol
57: 1: 3
57: 2: 5
57: 3: 1
57: 4: 5
57: 5: 6
57: 6: 3
57: 7: 7
57: 8: 7
57: 9: 2
57: 10: 2
57: 11: 4
57: 12: 4
57: stereo/razinger_fig7_4.mol
57: 1: 7
57: 2: 5
57: 3: 6
57: 4: 6
57: 5: 3
57: 6: 4
57: 7: 1
57: 8: 2
57: 9: 4
57: 10: 3
57: stereo/razinger_fig7_5.mol
57: 1: 4
57: 2: 4
57: 3: 4
57: 4: 5
57: 5: 3
57: 6: 3
57: 7: 3
57: 8: 1
57: 9: 2
57: 10: 1
57: 11: 2
57: 12: 2
57: 13: 1
57: stereo/razinger_fig7_6.mol
57: 1: 3
57: 2: 4
57: 3: 3
57: 4: 3
57: 5: 3
57: 6: 1
57: 7: 2
57: 8: 1
57: 9: 2
57: 10: 1
57: 11: 2
57: 12: 1
57: 13: 2
57: stereo/razinger_fig7_7.mol
57: 1: 6
57: 2: 7
57: 3: 5
57: 4: 6
57: 5: 6
57: 6: 1
57: 7: 4
57: 8: 3
57: 9: 2
57: 10: 3
57: 11: 4
57: 12: 3
57: 13: 4
57: stereo/razinger_fig7_8.mol
57: 1: 6
57: 2: 7
57: 3: 5
57: 4: 6
57: 5: 5
57: 6: 1
57: 7: 2
57: 8: 1
57: 9: 2
57: 10: 3
57: 11: 4
57: 12: 3
57: 13: 4
57: stereo/razinger_fig7_9.mol
57: 1: 8
57: 2: 10
57: 3: 9
57: 4: 8
57: 5: 7
57: 6: 5
57: 7: 2
57: 8: 1
57: 9: 6
57: 10: 3
57: 11: 4
57: 12: 3
57: 13: 4
57: stereo/razinger_fig7_10.mol
57: 1: 10
57: 2: 13
57: 3: 11
57: 4: 12
57: 5: 9
57: 6: 5
57: 7: 2
57: 8: 1
57: 9: 6
57: 10: 7
57: 11: 8
57: 12: 3
57: 13: 4
57: stereo/razinger_fig7_11.mol
42: ./test/cifspacegrouptest.cpp:295: pdb.find("HETATM 17 O UNL 8 1.954 8.956 3.035 1.00") != string::npos (FAIL)
57: 1: 2
57: 2: 8
57: 3: 1
57: 4: 4
57: 5: 3
57: 6: 4
57: 7: 7
57: 8: 5
57: 9: 5
57: 10: 6
57: 11: 3
57: 12: 7
57: 13: 1
57: 14: 2
57: 15: 6
57: 16: 8
57: 17: 9
57: stereo/razinger_fig7_12.mol
57: 1: 6
57: 2: 16
57: 3: 5
57: 4: 4
57: 5: 7
57: 6: 8
57: 7: 13
57: 8: 11
57: 9: 9
57: 10: 12
57: 11: 3
57: 12: 15
57: 13: 1
57: 14: 2
57: 15: 10
57: 16: 14
57: 17: 17
57: stereo/razinger_fig7_13.mol
57: 1: 4
57: 2: 4
57: 3: 3
57: 4: 2
57: 5: 1
57: 6: 3
57: 7: 1
57: 8: 2
57: 9: 3
57: 10: 2
57: 11: 1
57: 12: 3
57: 13: 2
57: 14: 1
57: stereo/razinger_fig7_14.mol
57: 1: 2
57: 2: 3
57: 3: 4
57: 4: 4
57: 5: 3
57: 6: 1
57: 7: 1
57: stereo/razinger_fig7_15.mol
52/229 Test #42: test_cifspacegroup_11 ............***Failed Error regular expression found in output. Regex=[FAIL] 2.58 sec
./test/cifspacegrouptest.cpp:295: pdb.find("HETATM 17 O UNL 8 1.954 8.956 3.035 1.00") != string::npos (FAIL)
test 60
Start 60: test_gzip_1
60: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "gziptest" "1"
60: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
60: Environment variables:
60: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
60: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
60: Test timeout computed to be: 1500
57: 1: 4
57: 2: 3
57: 3: 5
57: 4: 5
57: 5: 3
57: 6: 2
57: 7: 2
57: 8: 1
57: stereo/razinger_fig7_16.mol
57: 1: 2
57: 2: 3
57: 3: 4
57: 4: 4
57: 5: 3
57: 6: 2
57: 7: 1
57: 8: 1
57: stereo/razinger_fig7_17.mol
57: 1: 3
57: 2: 5
57: 3: 4
57: 4: 5
57: 5: 3
57: 6: 2
57: 7: 1
57: 8: 1
57: stereo/razinger_fig7_18.mol
57: 1: 3
57: 2: 2
57: 3: 2
57: 4: 3
57: 5: 2
57: 6: 2
57: 7: 1
57: 8: 1
57: stereo/razinger_fig7_19.mol
57: 1: 3
57: 2: 4
57: 3: 5
57: 4: 6
57: 5: 5
57: 6: 4
57: 7: 1
57: 8: 2
57: 9: 2
53/229 Test #57: test_graphsym_3 .................. Passed 0.24 sec
test 61
Start 61: test_addh_1
61: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "addhtest" "1"
61: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
61: Environment variables:
61: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
61: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
61: Test timeout computed to be: 1500
58: 1: 3
58: 2: 3
58: 3: 4
58: 4: 5
58: 5: 5
58: 6: 4
58: 7: 1
58: 8: 1
58: 9: 2
58: 10: 2
58: stereo/razinger_fig7_21.mol
58: 1: 4
58: 2: 6
58: 3: 5
58: 4: 7
58: 5: 5
58: 6: 6
58: 7: 2
58: 8: 3
58: 9: 3
58: 10: 1
58: 11: 1
58: stereo/razinger_fig7_22.mol
60:
60: # Testing gzip handling...
58: 1: 2
58: 2: 2
58: 3: 2
58: 4: 2
58: 5: 1
58: 6: 1
58: 7: 1
58: 8: 1
58: stereo/razinger_fig7_23.mol
58: 1: 4
58: 2: 3
58: 3: 4
58: 4: 3
58: 5: 1
58: 6: 2
58: 7: 1
58: 8: 2
58: stereo/razinger_fig7_24.mol
61:
61: # Testing addh handling...
58: 1: 4
58: 2: 3
58: 3: 3
58: 4: 4
58: 5: 2
58: 6: 2
58: 7: 1
58: 8: 1
58: stereo/razinger_fig7_25.mol
58: 1: 2
58: 2: 3
58: 3: 4
58: 4: 2
58: 5: 3
58: 6: 3
58: 7: 4
58: 8: 4
58: 9: 1
58: 10: 4
58: 11: 1
58: 12: 1
58: 13: 2
58: 14: 3
58: 15: 2
58: 16: 1
58: stereo/razinger_fig7_26.mol
58: 1: 4
58: 2: 3
58: 3: 3
58: 4: 4
58: 5: 3
58: 6: 3
58: 7: 1
58: 8: 1
58: 9: 2
58: 10: 2
58: 11: 2
58: 12: 2
58: stereo/razinger_fig7_27.mol
58: 1: 6
58: 2: 4
58: 3: 5
58: 4: 8
58: 5: 5
58: 6: 4
58: 7: 7
58: 8: 2
58: 9: 3
58: 10: 1
58: stereo/razinger_fig7_28.mol
58: 1: 2
58: 2: 3
58: 3: 2
58: 4: 3
58: 5: 2
58: 6: 3
58: 7: 1
58: 8: 1
58: 9: 1
58: stereo/razinger_fig7_29.mol
58: 1: 3
58: 2: 5
58: 3: 4
58: 4: 6
58: 5: 4
58: 6: 5
58: 7: 1
58: 8: 1
58: 9: 2
54/229 Test #58: test_graphsym_4 .................. Passed 0.19 sec
test 62
Start 62: test_implicitH_1
62: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "implicitHtest" "1"
62: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
62: Environment variables:
62: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
62: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
62: Test timeout computed to be: 1500
59: 1: 2
59: 2: 3
59: 3: 3
59: 4: 2
59: 5: 1
59: 6: 1
59: 7: 2
59: 8: 1
59: 9: 1
59: 10: 2
59: stereo/razinger_fig7_49.mol
59: 1: 5
59: 2: 11
59: 3: 10
59: 4: 7
59: 5: 2
59: 6: 3
59: 7: 6
59: 8: 4
59: 9: 9
59: 10: 8
59: 11: 1
59: stereo/razinger_fig7_50.mol
59: 1: 3
59: 2: 5
59: 3: 5
59: 4: 3
59: 5: 1
59: 6: 1
59: 7: 4
59: 8: 2
59: 9: 4
59: stereo/razinger_fig7_51.mol
59: 1: 3
59: 2: 6
59: 3: 7
59: 4: 5
59: 5: 1
59: 6: 2
59: 7: 4
59: 8: 4
59: 9: 6
59: 10: 7
59: 11: 3
59: 12: 2
59: 13: 1
59: 14: 5
59: stereo/razinger_fig7_52.mol
59: 1: 2
59: 2: 4
59: 3: 4
59: 4: 2
59: 5: 1
59: 6: 1
59: 7: 3
59: 8: 4
59: 9: 4
59: 10: 3
59: 11: 2
59: 12: 1
59: 13: 1
59: 14: 2
59: stereo/razinger_fig7_58.mol
59: 1: 3
59: 2: 2
59: 3: 4
59: 4: 4
59: 5: 5
59: 6: 2
59: 7: 3
59: 8: 3
59: 9: 3
59: 10: 1
59: 11: 1
59: stereo/razinger_fig7_59.mol
59: 1: 2
59: 2: 4
59: 3: 2
59: 4: 3
59: 5: 3
59: 6: 2
59: 7: 3
59: 8: 3
59: 9: 2
59: 10: 1
59: 11: 1
59: 12: 1
59: 13: 1
59: stereo/razinger_fig7_60.mol
59: 1: 3
59: 2: 7
59: 3: 4
59: 4: 5
59: 5: 6
59: 6: 4
59: 7: 5
59: 8: 6
59: 9: 3
59: 10: 2
59: 11: 1
59: 12: 2
59: 13: 1
59: stereo/razinger_fig7_64.mol
59: 1: 4
59: 2: 7
59: 3: 6
59: 4: 8
59: 5: 3
59: 6: 2
59: 7: 4
59: 8: 2
59: 9: 3
59: 10: 8
59: 11: 5
59: 12: 5
59: 13: 1
59: 14: 1
59: stereo/razinger_fig7_69.mol
59: 1: 2
59: 2: 2
59: 3: 2
59: 4: 2
59: 5: 2
59: 6: 2
59: 7: 1
59: 8: 1
59: 9: 1
59: 10: 1
59: 11: 1
59: 12: 1
55/229 Test #59: test_graphsym_5 .................. Passed 0.22 sec
test 63
Start 63: test_lssr_1
63: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "1"
63: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
63: Environment variables:
63: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
63: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
63: Test timeout computed to be: 1500
63: Shuffling: aromatics.smi
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/3o8g_uff.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/10gs_vww.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/12gs_0hh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/13gs_sas.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/19gs_bsp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a2n_tet.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a42_bzu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a4l_dcf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a4m_prh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a4q_dpc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a4r_gnh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a5h_bba.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a5v_y3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a6v_npc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a6w_nip.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a72_pad.sdf
56/229 Test #43: test_cifspacegroup_12 ............ Passed 2.63 sec
test 64
Start 64: test_lssr_2
64: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "2"
64: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
64: Environment variables:
64: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
64: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
64: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a7a_adc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a7x_fka.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a82_dnn.sdf
62: Mol#0, Title 2707, Original atoms vs New atoms: 10 vs 10
62:
62: Mol#1, Title 167, Original atoms vs New atoms: 16 vs 16
62:
62: Mol#2, Title 281, Original atoms vs New atoms: 2 vs 2
62:
62: Mol#3, Title 1419, Original atoms vs New atoms: 54 vs 54
62:
62: Mol#4, Title 1600, Original atoms vs New atoms: 37 vs 37
62:
62: Mol#5, Title 5081, Original atoms vs New atoms: 38 vs 38
62:
62: Mol#6, Title 5726, Original atoms vs New atoms: 32 vs 32
62:
62: Mol#7, Title 9107, Original atoms vs New atoms: 36 vs 36
62:
62: Mol#8, Title 9550, Original atoms vs New atoms: 5 vs 5
62:
62: Mol#9, Title 9863, Original atoms vs New atoms: 2 vs 2
62:
62: Mol#10, Title 14768, Original atoms vs New atoms: 6 vs 6
62:
62: Mol#11, Title 14857, Original atoms vs New atoms: 18 vs 18
62:
62: Mol#12, Title 14858, Original atoms vs New atoms: 19 vs 19
62:
62: Mol#13, Title 19914, Original atoms vs New atoms: 15 vs 15
62:
62: Mol#14, Title 20438, Original atoms vs New atoms: 19 vs 19
62:
62: Mol#15, Title 20939, Original atoms vs New atoms: 12 vs 12
62:
62: Mol#16, Title 20940, Original atoms vs New atoms: 20 vs 20
62:
62: Mol#17, Title 21316, Original atoms vs New atoms: 19 vs 19
62:
62: Mol#18, Title 21317, Original atoms vs New atoms: 13 vs 13
62:
62: Mol#19, Title 21318, Original atoms vs New atoms: 17 vs 17
62:
62: Mol#20, Title 21857, Original atoms vs New atoms: 15 vs 15
62:
62: Mol#21, Title 23356, Original atoms vs New atoms: 22 vs 22
62:
62: Mol#22, Title 23699, Original atoms vs New atoms: 22 vs 22
62:
62: Mol#23, Title 24261, Original atoms vs New atoms: 3 vs 3
62:
62: Mol#24, Title 24530, Original atoms vs New atoms: 4 vs 4
62:
62: Mol#25, Title 24771, Original atoms vs New atoms: 10 vs 10
62:
57/229 Test #62: test_implicitH_1 ................. Passed 0.22 sec
test 65
Start 65: test_lssr_3
65: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "3"
65: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
65: Environment variables:
65: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
65: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
65: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a85_0dy.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a86_0zb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a8t_061.sdf
64: Shuffling: nci.smi
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a96_xan.sdf
65: Shuffling: attype.00.smi
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1a97_5gp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aax_bpm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ab8_fok.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ac4_tmt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ac8_tmz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aco_tra.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ad4_hh2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1adb_cnd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1add_1da.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1adg_sad.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ady_ham.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeb_3mt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aed_dti.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aef_3ap.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeg_4ap.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeh_24t.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aej_nvi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aek_idm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aem_mpi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aen_25t.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeo_2ap.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeq_2ez.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aer_tia.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aeu_2mz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aev_amt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1afc_scr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1afl_atr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1afq_0fg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1agw_su2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ah0_sbi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ai3_ndo.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ai4_dhy.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ai5_mnp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aj2_2ph.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ajn_aan.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ajp_omd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ajq_spa.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ajv_nmb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ajx_ah1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1akc_ppe.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1al7_hst.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1al8_dhp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aln_ctd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1alw_isa.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ami_mic.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1amr_mae.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1an9_be2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aob_ddu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aod_ins.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aoe_gw3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1aqx_gtd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1arh_ppd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1asc_npl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1asl_pla.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1at1_pct.sdf
58/229 Test #63: test_lssr_1 ...................... Passed 0.37 sec
test 66
Start 66: test_lssr_4
66: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "4"
66: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
66: Environment variables:
66: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
66: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
66: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1atl_0qi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ax9_edr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ayp_inb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1az1_alr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1az8_in4.sdf
66: Shuffling: rings/tetrahedron.mdl
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1azm_azm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b3d_s27.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b42_m1a.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b48_hag.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b57_pgh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b5q_md2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b7y_fya.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b8n_img.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b8o_imh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b8y_in7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b99_fup.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b9i_pxg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b9s_fdi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b9t_rai.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1b9v_ra2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bb6_umg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bb7_gum.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bg9_af1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bgg_gco.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bil_0iu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bim_0qb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1biw_s80.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bju_gp6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bjv_gp8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bk0_acv.sdf
66: Shuffling: rings/cubane.mdl
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bkc_inn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bke_b3i.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bkm_1c5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bky_1mc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bl4_ap1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bma_0qh.sdf
66: Shuffling: rings/cubane2.mdl
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bn3_al6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bnm_al8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bnn_al1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bnt_al2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1boz_prd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bq4_bhc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bqi_sba.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bqm_hby.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bqo_n25.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1br5_neo.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1br6_pt1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bs1_daa.sdf
66: Shuffling: rings/octahedron.mdl
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bs4_2pe.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bsj_mln.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bso_brc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bug_urs.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bv7_xv6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bvr_tht.sdf
66: Shuffling: rings/bridged1.mdl
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bwf_atf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bx4_adn.sdf
66: Shuffling: rings/fullerene20.mdl
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bx6_ba1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bxm_erg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bxo_pp7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bxq_pp8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bye_ata.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bzc_tpi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bzj_pic.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bzl_gcg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bzm_mzm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bzs_bsi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bzy_imu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c0t_bm1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c0u_bm5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c1b_gca.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c1c_612.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c1h_mmp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c1x_hfa.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c22_mf3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c23_mph.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c24_mpj.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c29_he1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c2t_nhs.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c3e_nhr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c3q_tze.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c50_chi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c5y_esp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c5z_bam.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c72_epy.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c81_fdq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c83_oai.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c84_761.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c85_oba.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c86_opa.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c88_ota.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c8l_bin.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c8t_tr1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c97_ict.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c9d_hf1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c9e_mp1.sdf
61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 2 N
61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 11 N
61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 32 N
66: Shuffling: rings/fullerene60.mdl
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c9y_nva.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ca7_eno.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1caq_dps.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cbq_re9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cci_dmi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ceb_amh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cel_ibz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cet_clq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cg4_imo.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cgk_nar.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cgl_0ed.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ch8_gpx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1chw_hxc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cj1_c78.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cjb_irp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cjf_hom.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cjk_tat.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cjp_mug.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ck6_sha.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cml_mlc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cnw_eg1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cny_eg3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1com_pre.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cp4_bnz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cp6_bub.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cps_cpm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cq1_pqq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cq6_py4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cq7_py5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cq8_py6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cqp_803.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cr6_cpu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cs4_101.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ctt_dhz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ctu_zeb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cul_103.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cul_3po.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cw2_hsp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cwu_tdb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cx2_s58.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cx9_nhp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cxv_cbp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1czm_aas.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d0m_blg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d0x_mnq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d0y_onp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d0z_pnq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1a_dae.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1b_daq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1c_nmq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1v_ptu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1w_atq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1x_4bt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d1y_3bt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d3g_bre.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d3h_a26.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d4h_beh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d5j_mm3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d6n_ppo.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d6w_00r.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d7i_dss.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d7j_buq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d7v_nma.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d7x_spc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d8f_spi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d8m_bbh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1d9i_00p.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dae_ikt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dag_dsd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dak_dpu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dao_fab.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1db4_8in.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1db5_6in.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dcy_i3n.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dd6_mci.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dd7_1pm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ddo_itr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ddx_pgx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1de5_rnt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1de6_rns.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ded_qps.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dfi_nad.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dg7_wrb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dgp_foh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dia_l24.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dib_l34.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1did_dig.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dig_l37.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dil_eqp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dj9_kam.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1djw_cip.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1djy_i2p.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1djz_ip2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dkf_bms.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dl7_nch.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dm6_ph3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dmb_bcd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dmj_ap4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dmj_itu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dmk_ap6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dmp_dmq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dod_dob.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1doh_nid.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dp2_lpb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dpf_gdp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dpm_ebp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dqa_mah.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dqo_asg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1drt_pcv.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dtl_bep.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dtq_fpt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dtt_ftc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1duv_psq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dvj_up6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dvu_dbf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dvy_bpd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dvz_ofl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dwv_4ab.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dww_h2b.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dwx_har.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dx4_760.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dxo_dqn.sdf
59/229 Test #60: test_gzip_1 ...................... Passed 1.30 sec
test 67
Start 67: test_lssr_5
67: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "5"
67: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
67: Environment variables:
67: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
67: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
67: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dy3_87y.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dy4_snp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dyh_dzf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dzj_ses.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dzk_prz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dzm_bzm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dzp_bzq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e00_dhm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e02_una.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e06_ipb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e1f_psg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e26_gpb.sdf
67: Verify LSSR: rings/tetrahedron.mdl
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e2i_aps.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e2i_arp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e2k_tmc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e2m_hpt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e2n_rca.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e2p_ccv.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e3q_ebw.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e56_hbo.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e66_hux.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e6x_lgc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e6z_ngo.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e70_g2f.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e7a_pfl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e7b_hlt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e8g_fcr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e8m_p0h.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e8v_dan.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e90_myc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e92_hbi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e98_atm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1e9a_z5a.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eb2_bpo.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ebm_8og.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ebu_hse.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ebu_nda.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ebv_scl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ec8_glr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ec9_xyh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ecc_pcp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ecq_dxg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ecv_878.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ed6_ilo.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eei_gaa.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eet_bfu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ef3_fid.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1efi_gat.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1efy_bzc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1egy_9ap.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eh4_ic1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ejn_agb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ek1_ciu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ek2_cdu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ek8_dem.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eko_i84.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1el4_ctz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ela_0z1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1elb_0z4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1elc_0z3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eld_0z0.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ele_0qn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1els_pah.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1enu_apz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eoc_4nc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eos_u2g.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ep4_s11.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ep9_cp.sdf
67: Verify LSSR: rings/cubane.mdl
67: Verify LSSR: rings/cubane2.mdl
67: Verify LSSR: rings/octahedron.mdl
67: Verify LSSR: rings/bridged1.mdl
67: Verify LSSR: rings/fullerene20.mdl
67: Verify LSSR: rings/fullerene60.mdl
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eqc_cts.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1equ_eqi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1erb_etr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1est_tsu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1etr_mit.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ets_mid.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ev9_gts.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eve_e20.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1evi_2pc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ew8_pae.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ew9_mmq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ex8_a4p.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1exa_394.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1exi_118.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1exx_961.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1eyw_ten.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ez2_dii.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ezf_in0.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f06_2np.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f0r_815.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f0s_pr2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f0t_pr1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f0u_rpr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f3b_gbx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f3e_dpz.sdf
60/229 Test #67: test_lssr_5 ...................... Passed 0.31 sec
test 68
Start 68: test_isomorphism_1
68: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "1"
68: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
68: Environment variables:
68: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
68: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
68: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f3f_d4t.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f4e_tpr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f4f_tp3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f4g_tp4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f57_dcy.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f6t_tbd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f73_hmn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f74_nay.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f8d_9am.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f8e_49a.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f92_ukp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1f9o_pih.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fax_dx9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fb7_roc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fbg_ahm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fbh_afp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fbz_cc1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fcx_184.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fcy_564.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fcz_156.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fd0_254.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fd7_ai1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fdk_gle.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fe2_lax.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fel_fen.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fen_aze.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fgh_ath.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fgi_su1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fhv_osb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fhw_i5p.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fi1_rif.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fkd_818.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fkg_sb3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fkh_sbx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fki_sb1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fm6_9cr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fm8_ddc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fmb_hyb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fmc_cho.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fo3_kif.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1foj_7i2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1foj_7ni.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fp2_hmo.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fpb_fdp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fpi_ahg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fpu_prc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1frb_zst.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fsg_9dg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fsg_prp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ft4_703.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ft7_plu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ftl_dnq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ftx_epc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fup_pma.sdf
61/229 Test #68: test_isomorphism_1 ............... Passed 0.22 sec
test 69
Start 69: test_isomorphism_2
69: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "2"
69: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
69: Environment variables:
69: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
69: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
69: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fuy_fip.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fv9_172.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fvv_107.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1fxu_gu7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g0n_phh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g0o_pyq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g27_bb1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g2k_nm1.sdf
69: testIsomorphism2
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g36_r11.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g3m_pcq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g49_111.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g4j_ffb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g4k_hqq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g4p_fqp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g4t_ftp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g5s_i17.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g67_icp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g67_tzp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g7f_inz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g7g_inx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g85_3ol.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g9a_bab.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1g9s_imp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gag_112.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gai_gac.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gar_u89.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gcz_yz9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gfy_col.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gg5_e09.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ggd_faf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gi5_123.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gi6_124.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gi7_120.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gi8_bmz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gij_2pu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gil_gsp.sdf
69: 1
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1giu_ade.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gj9_134.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gjc_130.sdf
62/229 Test #69: test_isomorphism_2 ............... Passed 0.16 sec
test 70
Start 70: test_isomorphism_3
70: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "3"
70: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
70: Environment variables:
70: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
70: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
70: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gka_axt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gkl_fer.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1glj_ats.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gm8_sox.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gnp_agn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gnq_cag.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gpk_hup.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gpn_hub.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gpu_thd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gqg_dcd.sdf
70: testIsomorphism3
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gqh_koj.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gqs_saf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1grq_clk.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1grr_clc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gs4_zk5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gs5_nlg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gss_lee.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gsz_r71.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gt1_3om.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gt1_anc.sdf
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61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1gtb_pzq.sdf
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61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h22_e10.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h23_e12.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h2j_dcb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h35_r01.sdf
70: 2
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h36_r88.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h37_r02.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h39_r03.sdf
63/229 Test #70: test_isomorphism_3 ............... Passed 0.16 sec
test 71
Start 71: test_isomorphism_4
71: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "4"
71: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
71: Environment variables:
71: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
71: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
71: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h3a_r04.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h3b_r46.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h3c_r79.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h4q_pri.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h66_rh1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h69_arh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h7x_urf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h82_gzz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h8d_phw.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h8l_gem.sdf
71: testIsomorphism4
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h9u_lg2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1h9z_rwf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hak_k21.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hb1_ocv.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hb2_scv.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hbv_gan.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hdq_inf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1he3_mbv.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hee_lhy.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hf6_ctr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hfc_plh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hfp_mot.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hfs_l04.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hg4_lpp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hge_mna.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hgi_ana.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hgj_amn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hii_c20.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hiy_3an.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hj1_aoe.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hkd_gyp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hkn_n2m.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hld_brb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hlk_113.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hmr_ela.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hna_gdn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hni_aaa.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hnn_skf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hnv_tbo.sdf
71: 2
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ho4_pxp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hpo_uni.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hpv_478.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hpz_aap.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hqg_orn.sdf
64/229 Test #71: test_isomorphism_4 ............... Passed 0.17 sec
test 72
Start 72: test_isomorphism_5
72: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "5"
72: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
72: Environment variables:
72: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
72: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
72: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hrn_03d.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ht5_fl2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ht8_34c.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hte_g23.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1htf_g26.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hti_pga.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hu0_oxg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hu9_4hm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hug_auc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1huo_tte.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hvh_q82.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hvr_xk2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hw8_114.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hwi_115.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hwj_116.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hwk_117.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hwl_fbi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hwr_216.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hx9_fhp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hxk_dmj.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hy7_mbs.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1hyo_hbu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i2z_654.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i30_826.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i32_nmd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i33_tnd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i5r_hyc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i6k_tym.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i7c_mgb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i7e_ibs.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i7g_az2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i7m_cg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i80_9hx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i80_imr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i83_ntu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i8z_inl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i91_inq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i9o_ioc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i9p_ioe.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i9q_iof.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1i9z_2ip.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ia1_tq3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ia2_tq4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iay_avg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ida_0po.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1idb_0do.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ie8_kh1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iei_zes.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1if2_129.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1if7_sbr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1if9_sbb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1igb_ipo.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ijr_cc0.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ik3_13s.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ikg_rex.sdf
72: 3
72: 1
72: 2
72: 1
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iki_dal.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iki_rey.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ikv_efz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ikx_pnu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iky_msd.sdf
65/229 Test #72: test_isomorphism_5 ............... Passed 0.18 sec
test 73
Start 73: test_isomorphism_6
73: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "6"
73: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
73: Environment variables:
73: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
73: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
73: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1il5_ddp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1il9_mog.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1imb_lip.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1inf_st4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ing_st5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1inh_st6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1inw_axp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iop_he6.sdf
61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 2 N
61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 4 N
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iov_pob.sdf
73: testAutomorphismMask
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iqh_xmf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iqi_xmg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iqk_xmi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iql_xmj.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iqm_xmk.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ish_enp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1isi_enq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ism_nca.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iss_mcg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1it6_cyu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1itu_cil.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iut_pab.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ivc_st2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ivd_st1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ive_st3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ivp_1zk.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ivq_0px.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ivr_cba.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iwh_pem.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ix1_bb2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ixn_dxp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iy7_cxa.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1iyl_r64.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j01_xil.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j07_dcu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j0n_ceg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j14_ben.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j17_zen.sdf
73: 4
73: 8
73: 0 1 2 3 4 5 9 8 7 10 11 12 13
73: 0 1 2 3 4 5 9 8 13 12 11 10 7
73: 4 3 2 1 0 5 9 8 7 10 11 12 13
73: 4 3 2 1 0 5 9 8 13 12 11 10 7
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j1a_bhp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j20_as1.sdf
73: 10 7 8 13 12 11 9 2 1 0 5 4 3
73: 10 7 8 13 12 11 9 2 3 4 5 0 1
73: 12 13 8 7 10 11 9 2 1 0 5 4 3
73: 12 13 8 7 10 11 9 2 3 4 5 0 1
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j2y_dqa.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j3i_wra.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j4h_sub.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j4i_tst.sdf
66/229 Test #73: test_isomorphism_6 ............... Passed 0.16 sec
test 74
Start 74: test_isomorphism_7
74: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "7"
74: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
74: Environment variables:
74: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
74: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
74: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j4r_001.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j51_tcz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j6z_rho.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j78_vdy.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j7e_jy.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1j91_tbs.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jao_0d3.sdf
74: testAutomorphismMask2
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jaq_01s.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jbw_acq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jbw_tmf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jcm_137.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jcq_739.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jcs_fii.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jct_gkr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jcx_pai.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jdj_cfp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jdt_mta.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jdz_fmb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1je1_gmp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jep_dfl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jf2_czh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jg0_ddt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jgt_cma.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jh1_jst.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jha_aam.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jhm_5mb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jho_rmb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jhp_5ob.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jhq_pmo.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jhr_p2p.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jhu_pcr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jii_383.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jij_629.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jik_545.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jil_485.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jin_ktn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jiz_cgs.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jj9_bbt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jjb_pe7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jjc_fa5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jje_bys.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jjt_bds.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jk7_oka.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jki_dg6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jkx_138.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jld_0pp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jlg_uc1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jlq_sbn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jn2_sfp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jn4_139.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jnq_egt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jp3_egc.sdf
67/229 Test #74: test_isomorphism_7 ............... Passed 0.18 sec
test 75
Start 75: test_isomorphism_8
75: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "8"
75: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
75: Environment variables:
75: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
75: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
75: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jqd_hsm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jqe_qun.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jqy_a32.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jr0_a24.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jr4_cl4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jsz_ndm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jut_lyd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jv4_tzl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jvi_rhc.sdf
75: testAutomorphismPreMapping
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jvu_c2p.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jvz_cen.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jwt_bli.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jx1_dfv.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jx6_ai2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1jzs_mrc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k0u_dea.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k0y_cno.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k1i_fd1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k1j_fd2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k1l_fd3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k1m_fd4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k1o_ign.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k1p_mel.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k2o_rfa.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k3t_brz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k3u_iad.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k4g_aiq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k4h_apq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k5s_gro.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k70_hpy.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k74_544.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k7e_iag.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k7f_iav.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k90_3at.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k9s_fm1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1k9s_fm2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kak_fnp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kav_fep.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kbo_340.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kbq_936.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kc7_ppr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kdk_dht.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ke6_ls2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ke7_ls3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ke8_ls4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kek_htl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kgj_fl8.sdf
75: 2
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kgt_pml.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1khf_pep.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ki3_pe2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ki4_btd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ki6_ahu.sdf
68/229 Test #75: test_isomorphism_8 ............... Passed 0.17 sec
test 76
Start 76: test_isomorphism_9
76: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "9"
76: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
76: Environment variables:
76: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
76: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
76: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ki7_id2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ki8_bvd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kkf_dpo.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kkq_471.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1klk_pmd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1klm_spp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kmh_ttx.sdf
76: testIsomorphism9
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kmn_hso.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kms_lih.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kmv_lii.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1knu_ypa.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kpe_adw.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kpg_16a.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kph_10a.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kq0_med.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kqo_dnd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kqu_br4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kru_ipt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ksn_fxv.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ksw_nbs.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kvl_cls.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kvl_thn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kvo_oap.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kw1_lg6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kww_mfu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kwx_mfb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ky5_ady.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kyn_ktp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kyw_hfl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kyx_crm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kyy_ini.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kz8_pfe.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1kzn_cbn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l2j_etc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l2s_stc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l3l_lae.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4e_rbz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4f_150.sdf
69/229 Test #76: test_isomorphism_9 ............... Passed 0.13 sec
test 77
Start 77: test_multicml_1
77: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "multicmltest" "1"
77: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
77: Environment variables:
77: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
77: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
77: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4g_ncn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4h_ind.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4k_34a.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4l_xyd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4m_2ac.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l4n_2af.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l5k_1rb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l5l_7rp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l5m_7ra.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l5m_nio.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l5o_2mp.sdf
77:
77: # Testing handling of multi-molecule cml files...
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l5r_mrd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l6f_pp3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l6g_pdd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l8g_dbd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1l9w_dhs.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lbt_t80.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lbx_ipd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lc8_33p.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lca_ump.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lcb_tmp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lcw_shm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ld7_u66.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ld8_u49.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ldc_fmn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lde_fpi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ldo_snr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ldy_cxf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lee_r36.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lel_bh7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lev_cli.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lf2_r37.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lf3_eh5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lgt_bp3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lhn_aon.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lhw_esm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1li4_noc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lij_rpp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ljr_gsh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ljt_hdi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lk7_der.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lkd_bp6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lod_mur.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lol_xmp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lpk_cbb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lpp_hds.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lpz_cmb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lqd_cmi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lr8_ihs.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lt8_cbh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lv0_ger.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lvk_mnt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lvu_9pp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lw2_u05.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lwv_ang.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lww_brg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lwx_azd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lx6_zam.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1lxc_aym.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ly3_cog.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ly4_coq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m0n_hcp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m0o_mpm.sdf
70/229 Test #77: test_multicml_1 .................. Passed 0.24 sec
test 78
Start 78: test_periodic_1
78: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "periodictest" "1"
78: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
78: Environment variables:
78: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
78: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
78: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m0p_elp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m13_hyf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m1o_caa.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m2p_hna.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m2q_mnx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m2r_mny.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m48_frg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m49_cmm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m51_tsx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m52_p17.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m5b_bn1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m5c_brh.sdf
71/229 Test #78: test_periodic_1 .................. Passed 0.04 sec
test 79
Start 79: test_periodic_2
79: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "periodictest" "2"
79: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
79: Environment variables:
79: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
79: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
79: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m5e_am1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m66_bcp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m67_boa.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m6w_12h.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m78_clz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m79_mq1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m7a_mqu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m7q_dqo.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m7y_ppg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m8d_clw.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m8i_5ni.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m9b_ibg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1m9t_ine.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1map_ket.sdf
72/229 Test #79: test_periodic_2 .................. Passed 0.05 sec
test 80
Start 80: test_periodic_3
80: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "periodictest" "3"
80: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
80: Environment variables:
80: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
80: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
80: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1maq_pgu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mau_ltn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mbb_eeb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mbx_ybt.sdf
61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 6 N
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mbz_iot.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mc1_pcx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1md2_233.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mdl_smn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mdr_apg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1me6_ivs.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1me7_rvp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1men_gar.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mes_dmp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mfp_idn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mg0_dfb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mk5_btn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mkv_gel.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mlz_tza.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mmb_bat.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mmp_rss.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mmq_rrs.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mmr_srs.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mn7_abt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mn9_rtp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mo9_kpc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mog_rbf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mos_agp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mq5_xlc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mq6_xld.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mqd_shi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mqg_iwd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mqh_bwd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mqj_hwd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mrk_fmc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mrs_5hu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mts_bx3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mv9_hxa.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mvn_pco.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mvt_dtm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mx5_htq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mxc_abp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mzc_bne.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mzn_bm6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1mzs_669.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n0t_at1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n0u_so1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n1e_nde.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n1h_ch1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n1m_a3m.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n20_3ag.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n22_7a8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n23_2bn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n24_bp2.sdf
73/229 Test #80: test_periodic_3 .................. Passed 0.22 sec
test 81
Start 81: test_periodic_4
81: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "periodictest" "4"
81: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
81: Environment variables:
81: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
81: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
81: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n2b_apc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n2i_paj.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n2j_paf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n2v_bdi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n38_u3h.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n46_pfa.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n4g_pyz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n4p_grg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n4q_mgm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n5j_tyd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n5m_gmn.sdf
74/229 Test #81: test_periodic_4 .................. Passed 0.04 sec
test 82
Start 82: test_regressions_1
82: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "1"
82: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
82: Environment variables:
82: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
82: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
82: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n5r_prm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n5x_tei.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n69_peh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n6b_dmz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n7i_ly1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n7j_idi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n95_fth.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n9a_fti.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1n9a_hfp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nax_ih5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nb6_utp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nbe_mlt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nc1_mth.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nco_chr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ncr_w11.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nd5_2bf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nde_mon.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ndv_fr0.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ndw_fr2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ndy_fr3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ndz_fr5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nfq_aoi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nfu_rrp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nfw_rrr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nfx_rdr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nfy_rtr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nh3_car.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nht_hda.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nht_pgs.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nhu_153.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nhv_154.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nhx_ftb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ni1_2c5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nis_ntc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nj5_p5a.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nje_dcm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nl4_ftl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nl9_989.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nm6_l86.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nmk_sfm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nmq_160.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nms_161.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nmu_mtt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nmx_fdm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nmz_nym.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nn3_2dt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nnk_ce2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1no6_794.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1now_ifg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1npv_l27.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nq7_arl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nqa_g3h.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nqv_lmz.sdf
75/229 Test #82: test_regressions_1 ............... Passed 0.21 sec
test 83
Start 83: test_regressions_221
83: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "221"
83: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
83: Environment variables:
83: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
83: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
83: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nqw_5yl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nqx_rlp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nrl_srl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nsg_rad.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nt1_t76.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nup_nmn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nuq_nxx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nvs_ucm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nwg_bgn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nwl_964.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nx8_n7p.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nxy_sm2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nym_cxb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nyx_drf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1nz7_901.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o07_mxg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o08_g16.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o0o_a2p.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o1s_1nh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o1t_2nh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2h_cr3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2j_656.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2l_762.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2o_950.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2p_972.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2q_991.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2t_783.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2u_847.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o2z_312.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o30_693.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o35_802.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o36_607.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o37_653.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o39_780.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o3e_696.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o3h_907.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o3j_334.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o3l_678.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o3m_785.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o3p_655.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o42_843.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o44_852.sdf
76/229 Test #83: test_regressions_221 ............. Passed 0.18 sec
test 84
Start 84: test_regressions_222
84: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "222"
84: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
84: Environment variables:
84: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
84: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
84: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o46_903.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o47_822.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o48_853.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o49_493.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o4b_876.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o4f_790.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o4g_i59.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o4h_772.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o4j_is2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o4o_hps.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o4p_791.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o4q_256.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o4r_787.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o5b_esi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o5c_cr9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o5e_132.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o5m_336.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o5r_fr9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o6f_sin.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o6h_w37.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o6i_0hz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o6k_mn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o6q_r17.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o6r_r19.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o79_r23.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o7a_gdl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o7g_npy.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o7p_ndh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o86_lpr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o9u_adz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1o9v_sng.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oad_mqd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oar_azn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oax_anq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oay_fur.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ob2_kir.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ocb_flg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1od7_suw.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1od9_bnd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oda_bdu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1odc_a8b.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1odm_asv.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1odn_apv.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1odw_0e8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oec_aa2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1of1_sct.sdf
77/229 Test #84: test_regressions_222 ............. Passed 0.18 sec
test 85
Start 85: test_regressions_223
85: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "223"
85: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
85: Environment variables:
85: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
85: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
85: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1og1_tad.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1og5_swf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ogu_st8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ohk_cop.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ohp_esr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ohs_5sd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oik_c26.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oim_noj.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oir_hdy.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oit_hdt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oiu_n76.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oiy_n41.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oiz_trt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ojr_2ha.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1okc_cxt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1okz_ucn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1olm_vtq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1olx_tdp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1om1_iqa.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1onq_slf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ony_588.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1onz_968.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oo6_sn2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oon_bel.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1opb_ret.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1opm_iyg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ork_atc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1os0_0pq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1os5_nh1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1osh_fex.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1osv_chc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ot3_thm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ot7_iu5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oty_6mp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ou6_168.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oum_tal.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ouy_094.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ov6_dbm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ove_358.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ovg_mdr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1owd_497.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1owi_426.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1owj_155.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1owk_303.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oxl_ida.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oxr_ain.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oyf_mhn.sdf
78/229 Test #85: test_regressions_223 ............. Passed 0.18 sec
test 86
Start 86: test_regressions_224
86: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "224"
86: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
86: Environment variables:
86: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
86: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
86: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oyo_3id.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1oz0_ms1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ozg_he3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p0e_prf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p0i_bua.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p1r_nmh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p44_geq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p4f_drg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p4r_354.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p57_cr4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p5z_ar3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p6l_dp1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p6m_dp3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p6n_dp9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p7c_t5a.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1p8d_co1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pa9_csn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pax_dhq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pck_pez.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pcw_h4p.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pd9_co4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pge_isf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pgn_nbp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ph0_418.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pha_pfz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1phe_piy.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1phf_pim.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1phg_myt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1phw_n.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pk9_2fa.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pkf_epd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pl0_bw2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pl2_aby.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pl6_572.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pl9_fpe.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pmn_984.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pmu_9hp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1poj_ae1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ppk_ivv.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ppl_1z7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ppm_0p1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pq3_s2c.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pq6_965.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pq9_44b.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pq9_bns.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pqc_444.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pr6_xya.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pro_a88.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ps6_4tp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ptr_prb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pub_3ph.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pvf_dpo.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pvn_mzp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pvs_7hp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pw1_hel.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pw6_frb.sdf
79/229 Test #86: test_regressions_224 ............. Passed 0.21 sec
test 87
Start 87: test_regressions_225
87: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "225"
87: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
87: Environment variables:
87: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
87: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
87: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pw7_rab.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pwh_plv.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pwl_bfi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pwp_nsc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pwu_gm6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1py2_frh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1py5_py1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pye_pm1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pyn_941.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pzi_1dm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pzj_15b.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pzj_j15.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pzk_j12.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pzo_cbt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1pzp_fta.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q0r_akt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q0z_aka.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q11_tye.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q1m_234.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q20_plo.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q22_and.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q2q_wy2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q36_skp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q3w_atu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q4g_bfl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q4l_679.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q4w_dqu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q54_bhi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q5d_epb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q5h_dud.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q5k_tmu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q65_bhb.sdf
80/229 Test #65: test_lssr_3 ...................... Passed 4.55 sec
test 88
Start 88: test_regressions_226
88: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "226"
88: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
88: Environment variables:
88: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
88: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
88: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q66_kmb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6j_335.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6k_tco.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6m_p27.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6n_p90.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6p_213.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6q_lxp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6r_lx1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q6s_214.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q7a_opb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q7g_nho.sdf
81/229 Test #87: test_regressions_225 ............. Passed 0.16 sec
test 89
Start 89: test_regressions_227
89: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "227"
89: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
89: Environment variables:
89: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
89: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
89: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q91_dpb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q92_drm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1q9d_oi1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qax_hmg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qb1_974.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qb6_623.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qb9_806.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qbn_688.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qbo_711.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qbt_146.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qbu_846.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qca_fua.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qcf_pp1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qco_aae.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qcw_fns.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qf0_ti2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qf2_ti3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qf4_rpd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qf5_rpl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qgl_ejt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qh5_gbp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qhc_pua.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qhi_bpg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qin_gip.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qip_gnb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qiq_acc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qiz_rco.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qje_ip1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qjf_acs.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qjq_pfc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qju_w01.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qjx_w02.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qjy_w03.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qkc_alb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qkm_gen.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qkn_ral.sdf
82/229 Test #89: test_regressions_227 ............. Passed 0.16 sec
test 90
Start 90: test_regressions_228
90: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "228"
90: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
90: Environment variables:
90: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
90: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
90: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qll_tda.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qmq_lrb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qon_i40.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qpb_pym.sdf
88: Rep: 0
88: 0 [H] --> [H] ([H])
88: 1 [H][H] --> [H][H] ([H][H])
88: 2 [HH] --> [HH] ([HH])
88: 3 C --> C (C)
88: 4 [C] --> [C] ([C])
88: 5 [CH] --> [CH] ([CH])
88: 6 [CH3] --> [CH3] ([CH3])
88: 7 [CH4] --> C (C)
88: 8 [CH5] --> [CH5] ([CH5])
88: 9 C[H] --> C (C)
88: 10 [C][H] --> [CH] ([CH])
88: 11 [CH3][H] --> C (C)
88: 12 [CH2]([H])[H] --> C (C)
88: 13 [U][H] --> [UH] ([UH])
88: 14 [UH2] --> [UH2] ([UH2])
88: 15 [C@@H](Br)(Cl)I --> [C@@H](Br)(Cl)I ([C@@H](Br)(Cl)I)
88: 16 Br[C@@H](Cl)I --> Br[C@@H](Cl)I (Br[C@@H](Cl)I)
88: 17 [C@@](F)(Br)(Cl)I --> [C@@](F)(Br)(Cl)I ([C@@](F)(Br)(Cl)I)
88: 18 F[C@@](Br)(Cl)I --> F[C@@](Br)(Cl)I (F[C@@](Br)(Cl)I)
88: 19 [H][C@@](Br)(Cl)I --> [C@@H](Br)(Cl)I ([C@@H](Br)(Cl)I)
88: 20 C[H:1] --> C (C)
88: 21 C[2H] --> C[2H] (C[2H])
88: 22 c1ccccc1 --> c1ccccc1 (c1ccccc1)
88: 23 c1cnccc1 --> c1cnccc1 (c1cnccc1)
88: 24 c1c[nH]cc1 --> c1c[nH]cc1 (c1c[nH]cc1)
88: 25 F[I]F --> F[I]F (F[I]F)
88: Rep: 1
88: 0 [H] --> [H] ([H])
88: 1 [H][H] --> [H][H] ([H][H])
88: 2 [HH] --> [HH] ([HH])
88: 3 C --> C (C)
88: 4 [C] --> [C] ([C])
88: 5 [CH] --> [CH] ([CH])
88: 6 [CH3] --> [CH3] ([CH3])
88: 7 [CH4] --> C (C)
88: 8 [CH5] --> [CH5] ([CH5])
88: 9 C[H] --> C[H] (C[H])
88: 10 [C][H] --> [C][H] ([C][H])
88: 11 [CH3][H] --> C[H] (C[H])
88: 12 [CH2]([H])[H] --> C([H])[H] (C([H])[H])
88: 13 [U][H] --> [U][H] ([U][H])
88: 14 [UH2] --> [UH2] ([UH2])
88: 15 [C@@H](Br)(Cl)I --> [C@@H](Br)(Cl)I ([C@@H](Br)(Cl)I)
88: 16 Br[C@@H](Cl)I --> Br[C@@H](Cl)I (Br[C@@H](Cl)I)
88: 17 [C@@](F)(Br)(Cl)I --> [C@@](F)(Br)(Cl)I ([C@@](F)(Br)(Cl)I)
88: 18 F[C@@](Br)(Cl)I --> F[C@@](Br)(Cl)I (F[C@@](Br)(Cl)I)
88: 19 [H][C@@](Br)(Cl)I --> [H][C@@](Br)(Cl)I ([H][C@@](Br)(Cl)I)
88: 20 C[H:1] --> C[H] (C[H])
88: 21 C[2H] --> C[2H] (C[2H])
88: 22 c1ccccc1 --> c1ccccc1 (c1ccccc1)
88: 23 c1cnccc1 --> c1cnccc1 (c1cnccc1)
88: 24 c1c[nH]cc1 --> c1c[nH]cc1 (c1c[nH]cc1)
88: 25 F[I]F --> F[I]F (F[I]F)
88: Rep: 2
88: 0 [H] --> [H] ([H])
88: 1 [H][H] --> [H][H] ([H][H])
88: 2 [HH] --> [H][H] ([H][H])
88: 3 C --> C([H])([H])([H])[H] (C([H])([H])([H])[H])
88: 4 [C] --> [C] ([C])
88: 5 [CH] --> [C][H] ([C][H])
88: 6 [CH3] --> [C]([H])([H])[H] ([C]([H])([H])[H])
88: 7 [CH4] --> C([H])([H])([H])[H] (C([H])([H])([H])[H])
88: 8 [CH5] --> [C]([H])([H])([H])([H])[H] ([C]([H])([H])([H])([H])[H])
88: 9 C[H] --> C([H])([H])([H])[H] (C([H])([H])([H])[H])
88: 10 [C][H] --> [C][H] ([C][H])
88: 11 [CH3][H] --> C([H])([H])([H])[H] (C([H])([H])([H])[H])
88: 12 [CH2]([H])[H] --> C([H])([H])([H])[H] (C([H])([H])([H])[H])
88: 13 [U][H] --> [U][H] ([U][H])
88: 14 [UH2] --> [U]([H])[H] ([U]([H])[H])
88: 15 [C@@H](Br)(Cl)I --> [C@](Br)(Cl)(I)[H] ([C@](Br)(Cl)(I)[H])
88: 16 Br[C@@H](Cl)I --> Br[C@@](Cl)(I)[H] (Br[C@@](Cl)(I)[H])
88: 17 [C@@](F)(Br)(Cl)I --> [C@@](F)(Br)(Cl)I ([C@@](F)(Br)(Cl)I)
88: 18 F[C@@](Br)(Cl)I --> F[C@@](Br)(Cl)I (F[C@@](Br)(Cl)I)
88: 19 [H][C@@](Br)(Cl)I --> [H][C@@](Br)(Cl)I ([H][C@@](Br)(Cl)I)
88: 20 C[H:1] --> C([H])([H])([H])[H] (C([H])([H])([H])[H])
88: 21 C[2H] --> C([2H])([H])([H])[H] (C([2H])([H])([H])[H])
88: 22 c1ccccc1 --> c1(c(c(c(c(c1[H])[H])[H])[H])[H])[H] (c1(c(c(c(c(c1[H])[H])[H])[H])[H])[H])
88: 23 c1cnccc1 --> c1(c(nc(c(c1[H])[H])[H])[H])[H] (c1(c(nc(c(c1[H])[H])[H])[H])[H])
88: 24 c1c[nH]cc1 --> c1(c(n(c(c1[H])[H])[H])[H])[H] (c1(c(n(c(c1[H])[H])[H])[H])[H])
88: 25 F[I]F --> F[I]F (F[I]F)
88: Rep: 3
88: 0 [H] --> [#1] ([#1])
88: 1 [H][H] --> [#1][#1] ([#1][#1])
88: 2 [HH] --> [#1] ([#1])
88: 3 C --> C (C)
88: 4 [C] --> C (C)
88: 5 [CH] --> C (C)
88: 6 [CH3] --> C (C)
88: 7 [CH4] --> C (C)
88: 8 [CH5] --> C (C)
88: 9 C[H] --> [C!H0] ([C!H0])
88: 10 [C][H] --> [C!H0] ([C!H0])
88: 11 [CH3][H] --> [C!H0] ([C!H0])
88: 12 [CH2]([H])[H] --> [C!H0!H1] ([C!H0!H1])
88: 13 [U][H] --> [U!H0] ([U!H0])
88: 14 [UH2] --> [U] ([U])
88: 15 [C@@H](Br)(Cl)I --> [C](Br)(Cl)I ([C](Br)(Cl)I)
88: 16 Br[C@@H](Cl)I --> Br[C](Cl)I (Br[C](Cl)I)
88: 17 [C@@](F)(Br)(Cl)I --> [C@@](F)(Br)(Cl)I ([C@@](F)(Br)(Cl)I)
88: 18 F[C@@](Br)(Cl)I --> F[C@@](Br)(Cl)I (F[C@@](Br)(Cl)I)
88: 19 [H][C@@](Br)(Cl)I --> [C@@H](Br)(Cl)I ([C@@H](Br)(Cl)I)
88: 20 C[H:1] --> [C!H0] ([C!H0])
88: 21 C[2H] --> C[2#1] (C[2#1])
88: 22 c1ccccc1 --> c1ccccc1 (c1ccccc1)
88: 23 c1cnccc1 --> c1cnccc1 (c1cnccc1)
88: 24 c1c[nH]cc1 --> c1cncc1 (c1cncc1)
88: 25 F[I]F --> FIF (FIF)
83/229 Test #88: test_regressions_226 ............. Passed 0.24 sec
test 91
Start 91: test_regressions_240
91: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "240"
91: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
91: Environment variables:
91: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
91: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
91: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qpf_858.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qpl_587.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qs4_100.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qss_dg3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qtq_qsi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qv6_24b.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qvn_fri.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qvu_prl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qw4_3ar.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qw5_14w.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qw8_kho.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qw9_khp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qx1_fmf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qxk_429.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qxl_fr8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qxs_s70.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qxw_m1c.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qxy_m2c.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qxz_m3c.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qy2_ipz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qy4_6pg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qy8_rdi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qye_cdy.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qz5_kab.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qz6_jas.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qzr_cdx.sdf
84/229 Test #66: test_lssr_4 ...................... Passed 4.67 sec
test 92
Start 92: test_regressions_241
92: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "241"
92: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
92: Environment variables:
92: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
92: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
92: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1qzy_tde.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r0e_dfn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r1h_bir.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r1i_ti1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r1j_oir.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r1k_p1a.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r1o_sdc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r20_hwg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r31_mev.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r33_lka.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r34_lks.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r35_i58.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r3j_dga.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r3v_1cp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r3y_cp3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r4l_xx5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r58_ao5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r5g_ao1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r5h_ao2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r5k_gw5.sdf
85/229 Test #90: test_regressions_228 ............. Passed 0.20 sec
test 93
Start 93: test_regressions_242
93: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "242"
93: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
93: Environment variables:
93: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
93: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
93: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r6g_442.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r6n_434.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r78_fmd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r81_ud2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1r8e_p4p.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ra0_fpy.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rbo_cap.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rbq_keu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rbz_kt5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rc1_kt3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rcj_ma4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rco_xdp.sdf
86/229 Test #91: test_regressions_240 ............. Passed 0.22 sec
test 94
Start 94: test_regressions_1794
94: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "1794"
94: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
94: Environment variables:
94: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
94: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
94: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rcv_bv1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rd4_l08.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rd9_bv2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rdp_bv3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rdt_570.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rdt_l79.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1re8_bd2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rej_b1l.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rek_b8l.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rev_tb9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rf2_bv4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rf4_spq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rf9_dbr.sdf
87/229 Test #92: test_regressions_241 ............. Passed 0.17 sec
test 95
Start 95: test_regressions_2111
95: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "2111"
95: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
95: Environment variables:
95: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
95: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
95: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rfn_pbz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rg1_ots.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rgb_eld.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rhj_pzn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rhm_na4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rhq_0zz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rjk_vdz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rkg_vd1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rkh_vd2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rm0_d6p.sdf
93: ==============================
93: *** Open Babel Warning in parseAtomRecord
93: WARNING: Problems reading a PDBQT file
93: Problems reading a HETATM or ATOM record.
93: According to the PDBQT specification,
93: columns 72-76 should contain charge of the atom
93: but OpenBabel found ' ' (atom 1).
93: ==============================
93: *** Open Babel Warning in parseAtomRecord
93: WARNING: Problems reading a PDBQT file
93: Problems reading a HETATM or ATOM record.
93: According to the PDBQT specification,
93: columns 72-76 should contain charge of the atom
93: but OpenBabel found ' ' (atom 2).
93: ==============================
93: *** Open Babel Warning in parseAtomRecord
93: WARNING: Problems reading a PDBQT file
93: Problems reading a HETATM or ATOM record.
93: According to the PDBQT specification,
93: columns 72-76 should contain charge of the atom
93: but OpenBabel found ' ' (atom 3).
93: ==============================
93: *** Open Babel Warning in parseAtomRecord
93: WARNING: Problems reading a PDBQT file
93: Problems reading a HETATM or ATOM record.
93: According to the PDBQT specification,
93: columns 72-76 should contain charge of the atom
93: but OpenBabel found ' ' (atom 4).
93: ==============================
93: *** Open Babel Warning in parseAtomRecord
93: WARNING: Problems reading a PDBQT file
93: Problems reading a HETATM or ATOM record.
93: According to the PDBQT specification,
93: columns 72-76 should contain charge of the atom
93: but OpenBabel found ' ' (atom 5).
93: ==============================
93: *** Open Babel Warning in parseAtomRecord
93: WARNING: Problems reading a PDBQT file
93: Problems reading a HETATM or ATOM record.
93: According to the PDBQT specification,
93: columns 72-76 should contain charge of the atom
93: but OpenBabel found ' ' (atom 6).
93: ==============================
93: *** Open Babel Warning in parseAtomRecord
93: WARNING: Problems reading a PDBQT file
93: Problems reading a HETATM or ATOM record.
93: According to the PDBQT specification,
93: columns 72-76 should contain charge of the atom
93: but OpenBabel found ' ' (atom 7).
93: ==============================
93: *** Open Babel Warning in parseAtomRecord
93: WARNING: Problems reading a PDBQT file
93: Problems reading a HETATM or ATOM record.
93: According to the PDBQT specification,
93: columns 72-76 should contain charge of the atom
93: but OpenBabel found ' ' (atom 8).
93: ==============================
93: *** Open Babel Warning in parseAtomRecord
93: WARNING: Problems reading a PDBQT file
93: Problems reading a HETATM or ATOM record.
93: According to the PDBQT specification,
93: columns 72-76 should contain charge of the atom
93: but OpenBabel found ' ' (atom 9).
93: ==============================
93: *** Open Babel Warning in parseAtomRecord
93: WARNING: Problems reading a PDBQT file
93: Problems reading a HETATM or ATOM record.
93: According to the PDBQT specification,
93: columns 72-76 should contain charge of the atom
93: but OpenBabel found ' ' (atom 10).
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rne_c60.sdf
88/229 Test #94: test_regressions_1794 ............ Passed 0.09 sec
test 96
Start 96: test_rotor_1
96: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "rotortest" "1"
96: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
96: Environment variables:
96: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
96: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
96: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ro9_8br.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ros_deo.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rpg_cpa.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rpw_did.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rqd_gc7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rr8_ttc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rr8_ttg.sdf
89/229 Test #93: test_regressions_242 ............. Passed 0.16 sec
test 97
Start 97: test_rotor_2
97: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "rotortest" "2"
97: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
97: Environment variables:
97: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
97: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
97: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rry_204.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rs2_209.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rs4_45p.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rs8_dp2.sdf
95: ==============================
95: *** Open Babel Warning in InChI code
95: #1 :Omitted undefined stereo
90/229 Test #96: test_rotor_1 ..................... Passed 0.04 sec
test 98
Start 98: test_rotor_3
98: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "rotortest" "3"
98: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
98: Environment variables:
98: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
98: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
98: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rs9_d7p.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rsd_psb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rsi_977.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rt1_mkc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rt2_tnk.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rt5_uc2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rt6_uc3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rt7_uc4.sdf
91/229 Test #95: test_regressions_2111 ............ Passed 0.10 sec
test 99
Start 99: test_rotor_4
99: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "rotortest" "4"
99: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
99: Environment variables:
99: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
99: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
99: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rti_hef.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rv1_imz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rw8_580.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rwq_5ap.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rxo_rub.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ry0_pg2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ry8_rut.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1rzy_5as.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s0m_bap.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s0z_eb1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s13_2fh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s14_nov.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s17_gnr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s19_mc9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s1j_iqz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s1s_wac.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s22_ula.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s2c_flf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s38_maq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s39_aqo.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s3v_tqd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s3w_tqt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s5z_son.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s64_778.sdf
92/229 Test #97: test_rotor_2 ..................... Passed 0.12 sec
test 100
Start 100: test_shuffle_1
100: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "shuffletest" "1"
100: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
100: Environment variables:
100: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
100: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
100: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s6h_4bz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s6p_iet.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s6q_tpb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s83_4ha.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s8c_bla.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s9d_afb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s9e_adb.sdf
100: True Shuffling: COc1cc2c(cc1O)CN1C[C@@H]2c2cc(OC)c(cc2C1)O
93/229 Test #98: test_rotor_3 ..................... Passed 0.13 sec
test 101
Start 101: test_shuffle_2
101: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "shuffletest" "2"
101: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
101: Environment variables:
101: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
101: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
101: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s9f_ddy.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s9g_abz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s9i_5ea.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s9j_bbm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1s9p_des.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sa5_bmv.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sc7_m38.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sc8_2in.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1scq_cnh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sd3_sym.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ses_ahx.sdf
101: True Shuffling: Br.CC(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)c1ccccc1SC(=O)CCCCn1ccccc1
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1seu_sa3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sff_ik2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1siv_psi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sj0_e4d.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1skj_ur2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1skx_rfp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sl3_170.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1so3_tx4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1soo_h5p.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sp4_ep2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sqa_ui1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sqo_ui2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sqt_ui3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sre_hab.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1srf_mtb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1srg_mhb.sdf
100: ref = COc1cc2c(cc1O)CN1C[C@@H]2c2cc(OC)c(cc2C1)O
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sri_dmb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1srj_nab.sdf
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sto_omp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1suq_185.sdf
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: True Shuffling: C(C1C=CCCC1)(C(=O)N/N=C/c1ccc(cc1)C#N)C(=O)N/N=C\c1ccc(cc1)C#N
100: ref = N#Cc1ccc(cc1)/C=N/NC(=O)C(C1CCCC=C1)C(=O)N/N=C\c1ccc(cc1)C#N
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sv5_65b.sdf
94/229 Test #99: test_rotor_4 ..................... Passed 0.22 sec
test 102
Start 102: test_shuffle_3
102: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "shuffletest" "3"
102: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
102: Environment variables:
102: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
102: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
102: Test timeout computed to be: 1500
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sv9_dif.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sve_i01.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1svg_i04.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1svh_i08.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sxg_171.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1syh_cpw.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1sze_173.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1szm_bi4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1szo_cax.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t1r_imb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t1s_cbq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t24_oxq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t25_gag.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t26_gbd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t32_ohh.sdf
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: True Shuffling: C(C1C=CCCC1)(C(=O)N/N=C\c1ccc(cc1)C#N)C(=O)N/N=C/c1ccc(cc1)C#N
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t41_id5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t4e_diz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t4p_2bh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t4r_ahi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t4t_dir.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t5f_dhh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t5p_1fh.sdf
61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 1 N
61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 3 N
100: ref = N#Cc1ccc(cc1)/C=N/NC(=O)C(C1CCCC=C1)C(=O)N/N=C\c1ccc(cc1)C#N
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
102: True Shuffling: O[C@H]1CC[C@@H](O)CC1
100: ==================== end doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t64_tsn.sdf
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t7k_bh0.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t8i_ehd.sdf
100: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t93_flv.sdf
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t9b_1cs.sdf
100: ==================== end doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t9c_1sm.sdf
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1t9w_nfn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ta2_176.sdf
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: True Shuffling: CC(=O)O.N=C\1/C=C/C(=C(/c2ccc(N)cc2)\c2ccc(N)c(C)c2)/C=C1
100: ref = N=C1C=C/C(=C(/c2ccc(c(c2)C)N)\c2ccc(cc2)N)/C=C1.CC(=O)O
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ta6_177.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tcw_im1.sdf
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tdg_tbe.sdf
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
101: ==============================
101: *** Open Babel Warning in ParseSmiles
101: Failed to kekulize aromatic SMILES
101:
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tez_hdf.sdf
101: ref = O=C(Sc1ccccc1C(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)C)CCCCN1[CH]C=CC=C1.Br
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tfj_dka.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tfz_869.sdf
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: True Shuffling: CCNc1ccc(cc1)/C(=C/1\C=C/C(=N)/C=C1)/c1ccc(N(CC)CC)c(C)c1
100: ref = CCNc1ccc(cc1)/C(=C/1\C=CC(=N)C=C1)/c1ccc(c(c1)C)N(CC)CC
100: ==================== start doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tg5_645.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tgv_5ud.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tgy_r1p.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tha_t33.sdf
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1thc_fl9.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1thl_0db.sdf
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1thz_326.sdf
100: ==================== end doRoundtrip =========================
100: True Shuffling: C[C@H]1CCCCN1/C=C/1\C(=O)O[C@@](C)(CC)OC1=O
100: ref = CC[C@]1(C)OC(=O)/C(=C\N2CCCC[C@@H]2C)/C(=O)O1
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tip_f6p.sdf
101: ==================== start doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tjj_lpe.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tjj_pfs.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tjp_hpf.sdf
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tka_n3t.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tkb_n1t.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tkc_m6t.sdf
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: True Shuffling: Br.CC(=O)Nc1cccc(c1)S(=O)(=O)c1cccc(NC(=O)c2ccccc2SC(=O)CCCCn2ccccc2)c1
101: ==============================
101: *** Open Babel Warning in ParseSmiles
101: Failed to kekulize aromatic SMILES
101:
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tkd_d3t.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tkt_h12.sdf
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: True Shuffling: N=C\1/C=C/C(=C(\c2ccc(N)cc2)/c2ccc(N)c(C)c2)/C=C1
100: ref = N=C1C=C/C(=C(/c2ccc(c(c2)C)N)\c2ccc(cc2)N)/C=C1
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
101: ref = CC(=O)Nc1cccc(c1)S(=O)(=O)c1cccc(c1)NC(=O)c1ccccc1SC(=O)CCCCN1[CH]C=CC=C1.Br
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tkx_gwb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tkz_h16.sdf
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tl1_h18.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tl3_h20.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tl8_ai3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tlc_dgp.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tlc_f89.sdf
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: True Shuffling: N=C\1/C=C/C(=N\Cc2ccc(N)cc2)/C=C1
100: ref = N=C1C=C/C(=N/Cc2ccc(cc2)N)/C=C1
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
102: ref = O[C@@H]1CC[C@@H](CC1)O
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tmn_0zn.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1to9_hmh.sdf
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tou_b1v.sdf
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: True Shuffling: Br.COc1ccc(cc1)Cn1cccc(O)c1
101: ==============================
101: *** Open Babel Warning in ParseSmiles
101: Failed to kekulize aromatic SMILES
101:
101: ref = COc1ccc(cc1)CN1[CH]C=CC(=C1)O.Br
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tow_crz.sdf
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: True Shuffling: O[C@H]1C[C@@H](O)C[C@H](O)C1
102: ref = O[C@@H]1C[C@H](O)C[C@H](C1)O
102: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tqs_sso.sdf
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: True Shuffling: [O+]#C[Fe+]1234(C#[O+])(/C=C/CCC/C=C/[Fe+]5678(C#[O+])(C#[O+])[C@H]9C7=C6C5=C89)[C@H]5C3=C2C1=C45.F[B-](F)(F)F
100: ref = F[B-](F)(F)F.[O+]#C[Fe+]1234(C#[O+])(/C=C/CCC/C=C/[Fe+]5678(C#[O+])(C#[O+])C9C7=C6C5=C89)C5C3=C2C1=C45
100: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tqt_ssd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tqu_gha.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tqv_sse.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tqw_blt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tsl_a15.sdf
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
101: True Shuffling: Br.COc1ccc2c(c1)[C@]13CCCC[C@@H]3[C@H](N(C)CC1)[C@@]12CC1
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
101: ref = COc1ccc2c(c1)[C@]13CCCC[C@@H]3[C@@H](C32CC3)N(CC1)C.Br
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tsm_mr2.sdf
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: True Shuffling: O[C@H]1C[C@@H](O)C[C@@H](O)C1
102: ref = O[C@@H]1C[C@H](O)C[C@@H](C1)O
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tv6_cp9.sdf
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tve_178.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tvo_frz.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tvv_cb3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tw3_ert.sdf
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: True Shuffling: [C@@H]1([C@H]([C@H]([C@H]1C)C)C)C
102: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1C)C
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1twn_ver.sdf
61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 1 N
61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 3 N
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1txi_tx5.sdf
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1tzc_pa5.sdf
100: ==================== end doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u0h_onm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u0y_pa7.sdf
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u19_htg.sdf
100: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u1d_181.sdf
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: True Shuffling: stereo/cyclobutane_D1.smi
101: ==================== end doRoundtrip =========================
101: True Shuffling: Br.NCCCCNCCCC[C@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82
101: ref = NCCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u1e_182.sdf
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
102: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1C)C
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u1f_183.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u1g_bbb.sdf
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: True Shuffling: stereo/razinger_fig7_5_spec.mol
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u1x_hha.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u21_p2c.sdf
102: ref = O[C@H](CC(C[C@H](F)O)C[C@H](F)O)F
102: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u30_gox.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u30_lag.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u33_lm2.sdf
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: True Shuffling: stereo/cyclohexanediol_D1.mol
100: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u3q_272.sdf
102: ref = O[C@@H]1CC[C@@H](CC1)O
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: True Shuffling: stereo/cyclohexanediol_D2.mol
100: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u3r_338.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u3s_797.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u3t_ccb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u3w_fxy.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
102: ref = O[C@@H]1CC[C@H](CC1)O
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: True Shuffling: stereo/cyclohexanetriol_D1.mol
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u4g_hpi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u4m_h3s.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u4o_ndd.sdf
100: ==================== start doRoundtrip =========================
102: ref = O[C@@H]1C[C@H](O)C[C@@H](C1)O
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: True Shuffling: stereo/cyclohexanetriol_D2.mol
101: ==================== end doRoundtrip =========================
101: True Shuffling: Br.NCCCCNCCCC[C@@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82
101: ref = NCCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u5c_bik.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u65_cp0.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u68_npr.sdf
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u6q_745.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u6s_dcc.sdf
102: ref = O[C@@H]1C[C@H](O)C[C@H](C1)O
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: True Shuffling: stereo/cyclobutane_D1.mol
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u71_mxa.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u88_gty.sdf
102: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1C)C
100: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: True Shuffling: stereo/cyclobutane_D2.mol
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u9e_397.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u9o_cns.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1u9q_186.sdf
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
102: ref = C[C@@H]1[C@H](C)[C@H]([C@@H]1C)C
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: True Shuffling: stereo/cyclobutane_D3.mol
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ubw_gpp.sdf
102: ref = C[C@@H]1[C@@H](C)[C@@H]([C@H]1C)C
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1udu_cia.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ueh_oxn.sdf
102: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: True Shuffling: Br.NCCCNCCCCNCCCC[C@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82
101: ref = NCCCNCCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ueh_unl.sdf
100: ==================== end doRoundtrip =========================
100: True Shuffling: [O+]#C[Fe+]1234(C#[O+])(/C=C/CCCC/C=C/[Fe+]5678(C#[O+])(C#[O+])C9=C6C7=C5[C@@H]89)C5=C3C2=C1[C@H]45.F[B-](F)(F)F
100: ref = F[B-](F)(F)F.[O+]#C[Fe+]1234(C#[O+])(/C=C/CCCC/C=C/[Fe+]5678(C#[O+])(C#[O+])C9C7=C6C5=C89)C5C3=C2C1=C45
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uf5_cdt.sdf
100: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: True Shuffling: stereo/cyclobutane_D4.mol
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uf8_ing.sdf
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uh0_mgc.sdf
102: ref = C[C@@H]1[C@H](C)[C@H]([C@H]1C)C
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uhe_nsn.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uhh_czp.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
102: True Shuffling: [C@@H]1([C@H]([C@H]([C@H]1C)C)C)C
102: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1C)C
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uhj_czb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uhk_czn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uhl_mei.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uip_pur.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uk0_frm.sdf
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uk1_frq.sdf
100: ==================== end doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
101: ==================== end doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uki_537.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1umc_4mv.sdf
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: True Shuffling: Br.NCCCNCCCCNCCCC[C@@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: True Shuffling: [C@@H]1([C@@H]([C@H]([C@H]1C)C)C)C
102: ref = C[C@@H]1[C@H](C)[C@H]([C@@H]1C)C
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1umg_2fp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uml_fr4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ump_sqa.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1unb_pn1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ung_alh.sdf
100: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1unh_ixm.sdf
101: ref = NCCCNCCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
100: ==================== end doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uob_pnn.sdf
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
100: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uom_pti.sdf
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uou_cmu.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: True Shuffling: [C@@H]1([C@@H]([C@H]([C@@H]1C)C)C)C
102: ref = C[C@@H]1[C@@H](C)[C@@H]([C@H]1C)C
102: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1upj_u01.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uqs_gmm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1urw_i1p.sdf
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1usn_in9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ut6_a8n.sdf
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: True Shuffling: [C@@H]1([C@@H]([C@@H]([C@H]1C)C)C)C
102: ref = C[C@@H]1[C@H](C)[C@H]([C@H]1C)C
102: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1utt_cp8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1utz_pf3.sdf
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uu7_bi2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uu9_bi3.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: True Shuffling: Br.NCCCNCCCCNCCCNCCCC[C@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82
101: ref = NCCCNCCCCNCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br
101: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uum_afi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uuo_brf.sdf
100: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uv5_brw.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uv6_cce.sdf
100: ==================== end doRoundtrip =========================
100: True Shuffling: c1[14cH]cccc1
100: ref = [14cH]1ccccc1
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: True Shuffling: stereo/inositol_cis.mol
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uvt_i48.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uvu_dch.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uw6_nct.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uwf_deg.sdf
102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@@H]([C@@H]([C@@H]1C)C)C
100: ==================== end doRoundtrip =========================
100: True Shuffling: [14cH]1[14cH]cccc1
100: ref = [14cH]1[14cH]cccc1
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: True Shuffling: [14cH]1[14cH]ccc[14cH]1
100: ref = [14cH]1[14cH]ccc[14cH]1
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uwt_gtl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyc_pu7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyd_pu8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uye_pu9.sdf
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: True Shuffling: stereo/inositol_epi.mol
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: True Shuffling: [14cH]1[14cH]cc[14cH][14cH]1
100: ref = [14cH]1[14cH][14cH]cc[14cH]1
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyf_pu1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyh_pu0.sdf
102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@@H]([C@@H]([C@H]1C)C)C
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
102: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyi_puz.sdf
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: True Shuffling: [14cH]1[14cH]c[14cH][14cH][14cH]1
100: ref = [14cH]1[14cH][14cH]c[14cH][14cH]1
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: True Shuffling: stereo/inositol_allo.mol
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyk_pux.sdf
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: True Shuffling: [14cH]1[14cH][14cH][14cH][14cH][14cH]1
100: ref = [14cH]1[14cH][14cH][14cH][14cH][14cH]1
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: True Shuffling: Br.NCCCNCCCCNCCCNCCCC[C@@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82
101: ref = NCCCNCCCCNCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br
102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@@H]([C@H]([C@H]1C)C)C
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uym_pu3.sdf
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uyr_d1l.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uys_h1l.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uz1_ifl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1uzw_cdh.sdf
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: True Shuffling: stereo/inositol_myo.mol
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: True Shuffling: stereo/error2.smi
100: ref = N#CC1[C@H]([C@@H]1C#N)C#N.N#CC1[C@H]([C@@H]1C#N)C#N
101: ==================== end doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v08_ntz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v0o_inr.sdf
102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@H]([C@@H]([C@H]1C)C)C
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ref = O=C(c1ccncn1)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v1a_kdg.sdf
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: True Shuffling: stereo/inositol_muco.mol
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v1j_fa3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v1k_3fp.sdf
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ref = Clc1cc(nc(n1)Cl)O[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v2h_gun.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
102: ref = C[C@@H]1[C@H](C)[C@@H](C)[C@@H]([C@@H]([C@H]1C)C)C
102: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v2o_anh.sdf
102: ==================== end doRoundtrip =========================
102: True Shuffling: stereo/inositol_neo.mol
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v39_m7g.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v3q_2di.sdf
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ref = OC(=O)[C@@H]1[C@H](c2ccccc2)[C@@H]([C@H]1c1ccccc1)C(=O)O
101: ==================== end doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v3x_d76.sdf
102: ref = C[C@@H]1[C@H](C)[C@H](C)[C@H]([C@H]([C@H]1C)C)C
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: True Shuffling: stereo/inositol_scyllo.mol
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
100: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v40_o16.sdf
100: ==================== end doRoundtrip =========================
100: ref = OC(=O)[C@]12[C@@H]3CC[C@H]([C@]2(C(=O)O)[C@@H]2O[C@H]1CC2)O3
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v41_azg.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
102: ref = C[C@@H]1[C@@H](C)[C@H](C)[C@H]([C@@H]([C@H]1C)C)C
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v45_3dg.sdf
100: ref = Nc1nc(S)nc(c1)C(=O)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v48_ha1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v4s_mrk.sdf
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: True Shuffling: stereo/inositol_chiroD.mol
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ref = O1[C@@H]2[C@@H]1[C@@H]1O[C@H]1[C@H]1[C@H]([C@@H]3[C@H]2O3)O1
101: ==================== end doRoundtrip =========================
101: True Shuffling: Br.NCCCNCCCC[C@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v5y_4hc.sdf
101: ref = NCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v5z_2hc.sdf
102: ref = C[C@@H]1[C@H](C)[C@@H](C)[C@H]([C@@H]([C@H]1C)C)C
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v79_fr7.sdf
102: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v7a_frc.sdf
102: ==================== end doRoundtrip =========================
102: True Shuffling: stereo/inositol_chiroL.mol
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ref = C1=C[C@H]2[C@@H]1[C@]1(N=N[C@]2(Cc2ccccc2)[C@@H]2[C@H]1C=C2)Cc1ccccc1
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1v9q_czm.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1va6_p2s.sdf
102: ref = C[C@@H]1[C@H](C)[C@@H](C)[C@@H]([C@H]([C@H]1C)C)C
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vaf_arr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vam_pna.sdf
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: True Shuffling: O[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O
102: ref = O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@H]([C@H]1O)O)O
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vcj_iba.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vdv_mos.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vdv_ysh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1veb_i05.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vgc_v36.sdf
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
101: ==================== end doRoundtrip =========================
100: ref = c1ccc2c(c1)O[Cu@]13[N+](=C2)CCC[O+]1[Cu@]12[O+]3CCC[N+]2=Cc2c(O1)cccc2
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vj3_tab.sdf
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: True Shuffling: Br.NCCCNCCCC[C@@-]12C3=C4C5=C1[Fe+2]16782345[C-]2C7=C6C1=C82
102: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vj9_5in.sdf
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
101: ref = NCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vja_7in.sdf
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ref = CN1C[C@@H]2CN(C[C@H](C1)[C@@]2(O)c1ccccc1)C
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vjy_460.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vkg_cri.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vm1_taz.sdf
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1vzq_shy.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w04_hcg.sdf
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ref = C1CCC2N(C1)[C@@H]1CCCCN1[C@@H]1N2CCCC1
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ref = CN1[C@@H]2CC(=O)C[C@H]1[C@H]1C[C@@H]2C1
102: ==================== end doRoundtrip =========================
102: ==================== start doRoundtrip =========================
102: ==================== end doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w06_w05.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w0c_taq.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w0y_771.sdf
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ref = CCCCCCCCCCCCCCCCCCSC[C@]12[C@H](COS(=O)(=O)O)[C@@H](COS(=O)(=O)O)[C@H](c3c1cccc3)c1c2cccc1.[NaH]
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: True Shuffling: CC(=O)O.Oc1nc(N)c2nc3c(nc2n1)c1cccc2cccc3c12.OS(=O)(=O)O
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w0z_si1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w11_sk1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w13_sm1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w19_t1p.sdf
95/229 Test #102: test_shuffle_3 ................... Passed 0.75 sec
test 103
Start 103: test_shuffle_4
103: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "shuffletest" "4"
103: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
103: Environment variables:
103: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
103: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
103: Test timeout computed to be: 1500
101: ref = OS(=O)(=O)O.Oc1nc2nc3-c4cccc5c4c(-c3nc2c(n1)N)ccc5.CC(=O)O
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w19_t2p.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w19_t4p.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w19_t5p.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w1p_gio.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w1t_chq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w1v_alj.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w1y_typ.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w22_nhb.sdf
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==============================
100: *** Open Babel Warning in ParseSmiles
100: Failed to kekulize aromatic SMILES
100:
100: ref = O=C(c1cc(ccc1O)S(=O)(=O)O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)c1cc(ccc1O)S(=O)(=O)O.CN1[CH]C=CC=C1.[NaH].Cl
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w29_ts0.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w29_ts1.sdf
103: True Shuffling: stereo/razinger_fig7_19_spec1.mol
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w2d_4ip.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w2k_380.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w2o_p1c.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w3j_oxz.sdf
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w3v_mdz.sdf
100: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w3y_pvc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w4l_gl8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w4o_ua3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w4p_um3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w4q_umf.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: True Shuffling: C12=C3C4=C5[C@H]1[Fe]16782345C2=C6C7=C1C82
101: ref = C12C3=C4[Fe]5678923(C1=C45)C1C6=C8C9=C71
101: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: True Shuffling: F[Po@SP1](Cl)(Br)I
100: ref = F[Po@SP1](I)(Br)Cl
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: True Shuffling: F[Po@SP2](Br)(Cl)I
100: ref = F[Po@SP1](I)(Br)Cl
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: True Shuffling: F[Po@SP3](Cl)(I)Br
100: ref = F[Po@SP1](I)(Br)Cl
100: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w6h_tit.sdf
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
100: ==================== start doRoundtrip =========================
100: ==================== end doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
96/229 Test #100: test_shuffle_1 ................... Passed 0.95 sec
test 104
Start 104: test_shuffle_5
104: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "shuffletest" "5"
104: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
104: Environment variables:
104: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
104: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
104: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w6k_lan.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w6r_gnt.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w6y_equ.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w78_pd8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w7g_miu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w7x_413.sdf
104: True Shuffling: stereo/canon1.mol
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: True Shuffling: C12([C@@H]3CCC[C@@H]1CCC[C@@H]2CCC3)OC(=O)C
101: ref = CC(=O)OC12[C@@H]3CCC[C@@H]2CCC[C@H]1CCC3
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w82_l10.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w83_l11.sdf
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w8l_1p3.sdf
101: ==================== end doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w8m_e1p.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w96_s1a.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w9b_cgt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1w9b_gol.sdf
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wax_lo1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wb5_syr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wb6_vxx.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wbk_568.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wbn_l09.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wbs_li2.sdf
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wbt_wbt.sdf
101: ==================== end doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wci_wwf.sdf
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wda_bag.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wkg_poi.sdf
101: ==================== end doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wm0_plb.sdf
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wm1_ptb.sdf
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wn6_bst.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1woa_g2h.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wok_cnq.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wop_ffo.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wqv_psm.sdf
104: ref = C[C@H](C[C@H](O)C)C[C@@H](O)C canon1
104: ==================== start doRoundtrip =========================
104: ==================== end doRoundtrip =========================
104: True Shuffling: stereo/canon2.mol
103: ref = C[C@@H]1[C@@H](C)CCC[C@H]1C
103: ==================== start doRoundtrip =========================
103: ==================== end doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: True Shuffling: [Fe]12345678(C9(C1=C4C3=C29)C=O)C1=C6C7=C5C81
101: ref = O=CC12C3=C4[Fe]5678923(C1=C45)C1C6=C8C9=C71
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
104: ref = C[C@@H](C[C@@H](O)C)C[C@@H](O)C canon2
104: ==================== start doRoundtrip =========================
104: ==================== end doRoundtrip =========================
104: True Shuffling: stereo/canon3.mol
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wrr_unc.sdf
104: ref = C[C@@H]1CC[C@H](CC1)C canon3
104: ==================== start doRoundtrip =========================
104: ==================== end doRoundtrip =========================
104: True Shuffling: stereo/canon4.mol
103: True Shuffling: stereo/razinger_fig7_19_spec2.mol
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ws4_amg.sdf
104: ref = C[C@@H]1CC[C@@H](CC1)C canon4
104: ==================== start doRoundtrip =========================
104: ==================== end doRoundtrip =========================
104: True Shuffling: stereo/canon5.mol
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
103: ref = C[C@@H]1[C@@H](C)CCC[C@@H]1C
103: ==================== start doRoundtrip =========================
103: ==================== end doRoundtrip =========================
103: True Shuffling: stereo/razinger_fig7_19_spec3.mol
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wss_3cb.sdf
104: ref = C[C@@H]1CC[C@]2(CC1)CC[C@@H](CC2)C canon5
104: ==================== start doRoundtrip =========================
103: ref = C[C@@H]1[C@@H](C)CCC[C@@H]1C
103: ==================== start doRoundtrip =========================
103: ==================== end doRoundtrip =========================
103: True Shuffling: stereo/razinger_fig7_19_spec4.mol
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wsv_thh.sdf
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: True Shuffling: [Fe+2]12345678([C-]9(C1=C7C6=C29)CCCCNCCCCN)C1=C4C5=C3[C-]81.Br
101: ref = NCCCCNCCCC[C-]12C3=C4[Fe+2]5678923(C1=C45)[c-]1c6c8c9c71.Br
104: ==================== end doRoundtrip =========================
104: True Shuffling: stereo/canon6.mol
103: ref = C[C@@H]1[C@H](C)CCC[C@H]1C
103: ==================== start doRoundtrip =========================
103: ==================== end doRoundtrip =========================
103: True Shuffling: stereo/razinger_fig7_19_spec5.mol
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wtg_3bp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wua_ap8.sdf
104: ref = C[C@@H]1C[C@H](O)C[C@@H](C1)O canon6
104: ==================== start doRoundtrip =========================
104: ==================== end doRoundtrip =========================
104: True Shuffling: stereo/canon7.mol
104: ref = C[C@@H]1C[C@@H](O)C[C@@H](C1)O canon7
104: ==================== start doRoundtrip =========================
104: ==================== end doRoundtrip =========================
104: True Shuffling: stereo/canon8.mol
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wun_p5b.sdf
103: ref = C[C@@H]1[C@H](C)CCC[C@H]1C
103: ==================== start doRoundtrip =========================
103: ==================== end doRoundtrip =========================
103: True Shuffling: stereo/razinger_fig7_20_spec1.mol
104: ref = C[C@]12CCCC[C@]2(C)CCCC1 canon8
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wut_bn2.sdf
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wuy_bn3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wv0_bn4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wv1_bn5.sdf
103: ref = C[C@H]1[C@H](C)CC[C@@H]([C@@H]1C)C
103: ==================== start doRoundtrip =========================
103: ==================== end doRoundtrip =========================
103: True Shuffling: stereo/razinger_fig7_26_spec1.mol
104: ==================== start doRoundtrip =========================
104: ==================== end doRoundtrip =========================
104: True Shuffling: stereo/canon9.mol
104: ref = C[C@@H]([C@@H]1CC[C@H](CC1)C)[C@@H]1CC[C@@H](CC1)C canon9
103: ref = C[C@@H]1[C@H](O)[C@@H](O)[C@@H]([C@@H]([C@H]1O)O)C
103: ==================== start doRoundtrip =========================
103: ==================== end doRoundtrip =========================
103: True Shuffling: stereo/razinger_fig7_59_spec1.mol
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wv7_5pi.sdf
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
104: ==================== start doRoundtrip =========================
104: ==================== end doRoundtrip =========================
104: True Shuffling: stereo/canon10.mol
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wvj_ibc.sdf
104: ref = C[C@@H]1[C@@H]([C@@H]1C)C canon10
104: ==================== start doRoundtrip =========================
104: ==================== end doRoundtrip =========================
104: True Shuffling: stereo/canon11.mol
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wvx_bd4.sdf
104: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1C)C canon11
104: ==================== start doRoundtrip =========================
103: ref = C[C@@H]1C[C@]2(C[C@H]1C)C[C@H]([C@H](C2)C)C
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wxj_ipl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wxy_frk.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wxz_frl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wzd_yok.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: True Shuffling: O[C@H]1CC[C@@H](O)CC1
101: ref = O[C@@H]1CC[C@@H](CC1)O
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wzf_yol.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wzg_yom.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1wzy_f29.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x1i_46m.sdf
104: ==================== end doRoundtrip =========================
104: True Shuffling: stereo/canon12.mol
103: ==================== start doRoundtrip =========================
103: ==================== end doRoundtrip =========================
103: True Shuffling: stereo/razinger_fig7_30.mol
104: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]([C@@H]1C)C)C canon12
104: ==================== start doRoundtrip =========================
104: ==================== end doRoundtrip =========================
104: True Shuffling: stereo/canon13.mol
103: ref = C/C=C/C
103: ==================== start doRoundtrip =========================
103: ==================== end doRoundtrip =========================
103: True Shuffling: stereo/razinger_fig7_34.mol
104: ref = C[C@@H]1[C@H](C)[C@H](C)[C@@H]([C@@H]([C@@H]1C)C)C canon13
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x1j_46d.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x29_pmg.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
103: ref = C/C=C/C(/C=C/C)C
103: ==================== start doRoundtrip =========================
103: ==================== end doRoundtrip =========================
103: True Shuffling: stereo/razinger_fig7_35.mol
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x2a_pdg.sdf
104: ==================== start doRoundtrip =========================
104: ==================== end doRoundtrip =========================
104: True Shuffling: stereo/canon14.mol
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x2b_stx.sdf
104: ref = C[C@@H]1[C@H](C)[C@@H]([C@@H]1O)O canon14
104: ==================== start doRoundtrip =========================
104: ==================== end doRoundtrip =========================
104: True Shuffling: stereo/canon15.mol
103: ref = C/C=C/C=C/C
103: ==================== start doRoundtrip =========================
103: ==================== end doRoundtrip =========================
103: True Shuffling: stereo/razinger_fig7_36.mol
104: ref = C[C@@H]1[C@H](O)[C@@H]([C@@H]1O)C canon15
104: ==================== start doRoundtrip =========================
104: ==================== end doRoundtrip =========================
104: True Shuffling: stereo/canon16.mol
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: True Shuffling: c1csc(c1)c1nnc(o1)C12C[C@@H]3C[C@@H](C[C@@H](C3)C2)C1
101: ref = c1csc(c1)c1nnc(o1)C12C[C@@H]3C[C@H](C2)C[C@H](C1)C3
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x2e_atx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x6n_ao3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x6u_do8.sdf
103: ref = CC(/C=C/C(O)C)O
103: ==================== start doRoundtrip =========================
103: ==================== end doRoundtrip =========================
103: True Shuffling: stereo/razinger_fig7_37.mol
104: ref = C[C@@H]1C[C@H](C1)C[C@](C[C@@H]1C[C@@H](C1)C)(C[C@@H]1CC[C@H](CC1)C)C[C@@H]1CC[C@@H](CC1)C canon16
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x70_715.sdf
103: ref = CCC(C(/C=C/C(C(CC)CC)C)C)CC
103: ==================== start doRoundtrip =========================
103: ==================== end doRoundtrip =========================
103: True Shuffling: stereo/razinger_fig7_38.mol
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x71_db1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x76_697.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x78_244.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x7a_187.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x7b_041.sdf
103: ref = CC(/C(=C(\C(F)C)/C(F)C)/C(F)C)F
103: ==================== start doRoundtrip =========================
103: ==================== end doRoundtrip =========================
103: True Shuffling: stereo/razinger_fig7_39.mol
104: ==================== start doRoundtrip =========================
104: ==================== end doRoundtrip =========================
104: True Shuffling: stereo/canon17.mol
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x81_jan.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x84_sbh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x88_nat.sdf
103: ref = CC(C(=C=C(C(F)C)C(F)C)C(F)C)F
103: ==================== start doRoundtrip =========================
103: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
104: ref = C[C@@H]1CC[C@H](CC1)C1CC[C@H](CC1)C[C@H](C[C@@H]1CC[C@@H](CC1)[C@@H]1CC[C@H](CC1)C)C[C@@H]1CC[C@@H](CC1)[C@@H]1CC[C@@H](CC1)C canon17
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x89_cm1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x8i_bmh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x8r_sc1.sdf
97/229 Test #103: test_shuffle_4 ................... Passed 0.33 sec
test 105
Start 105: test_smiles_1
105: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smilestest" "1"
105: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
105: Environment variables:
105: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
105: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
105: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x8t_rc1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x8u_cm2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x8v_esl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x97_fir.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1x9d_smd.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: True Shuffling: CC(=O)OC12[C@@H]3CCC[C@@H]1CCC[C@@H]2CCC3
101: ref = CC(=O)OC12[C@@H]3CCC[C@@H]2CCC[C@H]1CCC3
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xai_crb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xan_hxp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xbo_ix1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xbx_hms.sdf
105: testTetrahedralStereo1()
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xcw_3sa.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xcx_iab.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xd0_are.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xd1_6sa.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xdd_aay.sdf
104: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xdg_ab8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xe5_5fe.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xe6_5fp.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
104: ==================== end doRoundtrip =========================
104: True Shuffling: stereo/canon18.mol
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xfg_hga.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xgi_nst.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xgj_htc.sdf
104: ref = CC[C@@](C[C@@H]1C[C@H](C1)C)(C[C@@H]1C[C@@H](C1)C)C canon18
104: ==================== start doRoundtrip =========================
104: ==================== end doRoundtrip =========================
104: True Shuffling: stereo/canon19.mol
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xh0_aao.sdf
104: ref = CC[C@](C[C@@H]1CC[C@H](CC1)C)(C[C@@H]1CC[C@@H](CC1)C)C canon19
104: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xh4_r69.sdf
104: ==================== end doRoundtrip =========================
104: True Shuffling: stereo/canon19.mol
104: ref = CC[C@](C[C@@H]1CC[C@H](CC1)C)(C[C@@H]1CC[C@@H](CC1)C)C canon19
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xh5_r68.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xh6_r94.sdf
104: ==================== start doRoundtrip =========================
104: ==================== end doRoundtrip =========================
104: True Shuffling: stereo/canon20.mol
101: ==================== end doRoundtrip =========================
101: True Shuffling: CC(=O)OC12[C@@H]3CCC[C@@H]1CCC[C@@H]2CCC3
101: ref = CC(=O)OC12[C@@H]3CCC[C@@H]2CCC[C@H]1CCC3
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xh7_r96.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xh8_r55.sdf
104: ref = C[C@H](C[C@](C[C@H](Cl)C)(C[C@@H](Cl)C)C[C@@H](O)C)O canon20
104: ==================== start doRoundtrip =========================
104: ==================== end doRoundtrip =========================
104: True Shuffling: stereo/canon21.mol
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xi2_cb1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xij_the.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xiv_rb2.sdf
104: ref = O[C@H](C[C@](C[C@H](C[C@H](O)C)O)(C[C@@H](C[C@H](O)C)O)C[C@@H](C[C@@H](O)C)O)C[C@@H](O)C canon21
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xka_4pp.sdf
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xkx_imk.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xl2_189.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xl5_190.sdf
104: ==================== start doRoundtrip =========================
104: ==================== end doRoundtrip =========================
104: True Shuffling: stereo/canon22.mol
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xl8_ocb.sdf
104: ref = C[C@@H]1[C@@H]([C@@H]1C)C canon22
104: ==================== start doRoundtrip =========================
104: ==================== end doRoundtrip =========================
104: True Shuffling: stereo/canon23.mol
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xli_glt.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xlm_xyl.sdf
104: ref = C[C@@H]1[C@H]([C@@H]1C)C canon23
104: ==================== start doRoundtrip =========================
104: ==================== end doRoundtrip =========================
104: True Shuffling: stereo/canon24.mol
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xlr_vnl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xls_tcd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xlu_isp.sdf
104: ref = C[C@]12CCCC[C@@]2(C)CC2(C1)CCC2
104: ==================== start doRoundtrip =========================
104: ==================== end doRoundtrip =========================
104: True Shuffling: stereo/canon_cistrans1.mol
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xlz_fil.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xm1_gah.sdf
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
105: smiles: C[C@H](O)N
105: OBTetrahedralStereo(center = 1, viewFrom = 0, refs = H 3 2 , clockwise)
105:
105: Testing generic smiles <-> canonical smiles
105: smiles: C[C@H](O)N
105: mol.NumAtoms = 4
105: Config with symmetry ids: OBTetrahedralStereo::Config(center = 2, viewFrom = 1, refs = H 4 3 , clockwise)
105: canSmiles: C[C@H](O)N
105: mol.NumAtoms = 4
105: Config with symmetry ids: OBTetrahedralStereo::Config(center = 2, viewFrom = 1, refs = H 4 3 , clockwise)
105: .
105:
105: Testing generic smiles <-> canonical smiles
105: smiles: Cl[C@@](CCl)(I)Br
105: mol.NumAtoms = 6
105: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 6, refs = 2 4 5 , clockwise)
105: canSmiles: ClC[C@](I)(Br)Cl
105: mol.NumAtoms = 6
105: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = 4 6 5 , clockwise)
105: .
105:
105: Testing generic smiles <-> canonical smiles
105: smiles: Cl/C=C/F
105: mol.NumAtoms = 4
105: Config with symmetry ids: OBCisTransStereo::Config(begin = 3, end = 2, refs = 4 H 1 H , shape = U)
105: canSmiles: F/C=C/Cl
105: mol.NumAtoms = 4
105: Config with symmetry ids: OBCisTransStereo::Config(begin = 2, end = 3, refs = 1 H 4 H , shape = U)
105: .
105:
104: ref = C/C=C\C[C@H](C/C=C/C)C
104: ==================== start doRoundtrip =========================
104: ==================== end doRoundtrip =========================
104: True Shuffling: stereo/canon_cistrans2.mol
98/229 Test #105: test_smiles_1 .................... Passed 0.17 sec
test 106
Start 106: test_smiles_2
106: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smilestest" "2"
106: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
106: Environment variables:
106: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
106: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
106: Test timeout computed to be: 1500
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xm4_pil.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xm6_5rm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xmu_rof.sdf
104: ref = C/C=C/C[C@H](C/C=C/C)C
104: ==================== start doRoundtrip =========================
104: ==================== end doRoundtrip =========================
104: True Shuffling: stereo/canon_cistrans3.mol
104: ref = C/C=C/1\CC/C(=C\C)/CC1
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xmy_rol.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xnn_hyq.sdf
104: ==================== start doRoundtrip =========================
104: ==================== end doRoundtrip =========================
104: True Shuffling: stereo/canon_cistrans4.mol
101: ==================== end doRoundtrip =========================
101: True Shuffling: C/C(=N/c1ccncc1)/C(=N/c1ccncc1)/C
101: ref = C/C(=N/c1ccncc1)/C(=N/c1ccncc1)/C
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
106: Testing generic smiles <-> canonical smiles
104: ref = C/C=C/1\CC/C(=C/C)/CC1
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xnx_ate.sdf
104: ==================== start doRoundtrip =========================
104: ==================== end doRoundtrip =========================
104: True Shuffling: stereo/canon_cistrans5.mol
104: ref = C/C=C/1\CC[C@]2(CC1)CC/C(=C\C)/CC2
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xoe_abx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xog_abw.sdf
104: ==================== start doRoundtrip =========================
104: ==================== end doRoundtrip =========================
104: True Shuffling: stereo/canon_cistrans6.mol
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xom_cio.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xor_zar.sdf
104: ref = C/C=C/1\C/C(=C/O)/C/C(=C\O)/C1
104: ==================== start doRoundtrip =========================
104: ==================== end doRoundtrip =========================
104: True Shuffling: stereo/canon_cistrans7.mol
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: True Shuffling: CC(=CCN[C@]12C[C@@H]3C[C@@H](C[C@@H](C3)C2)C1)C
101: ref = CC(=CCN[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)C
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xot_vdn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xow_r18.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xp1_aih.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xp9_aij.sdf
101: ==================== start doRoundtrip =========================
104: ref = C/C=C/1\C/C(=C\O)/C/C(=C\O)/C1
104: ==================== start doRoundtrip =========================
104: ==================== end doRoundtrip =========================
104: True Shuffling: stereo/canon_cistrans8.mol
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xpo_bcm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xpr_fb.sdf
104: ref = C/C=C/1\CC[C@H](CC1)[C@H]([C@@H]1CC/C(=C\C)/CC1)C
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xpu_fpd.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xpz_4tz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xq0_4tr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xqc_aej.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xqk_pmh.sdf
104: ==================== start doRoundtrip =========================
104: ==================== end doRoundtrip =========================
104: True Shuffling: stereo/canon_cistrans9.mol
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xqx_pcs.sdf
104: ref = C/C=C/1\C(=C\C)\C1=C/C
104: ==================== start doRoundtrip =========================
104: ==================== end doRoundtrip =========================
104: True Shuffling: stereo/canon_cistrans15.mol
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xr3_isz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xuc_pb3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xud_pb4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xuh_bao.sdf
104: ref = C/C=C\C=C\C[C@@](C/C=C\C=C\C)(C/C=C\C=C/C)C/C=C/C=C/C
104: ==================== start doRoundtrip =========================
104: ==================== end doRoundtrip =========================
104: True Shuffling: stereo/canon_cistrans16.mol
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xuo_la1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xur_pb5.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: True Shuffling: Brc1ccc(nc1)NC(=S)N[C@]12C[C@@H]3C[C@H](C[C@@H](C3)C2)C1
101: ref = S=C(N[C@]12C[C@@H]3C[C@@H](C2)C[C@@H](C1)C3)Nc1ccc(cn1)Br
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
106: smiles: F[Po@SP1](Cl)(Br)I
106: mol.NumAtoms = 5
106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 5 4 3 , shape = U)
106: canSmiles: F[Po@SP1](I)(Br)Cl
106: mol.NumAtoms = 5
106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 3 4 5 , shape = U)
106: .
106:
106: Testing generic smiles <-> canonical smiles
106: smiles: F[Po@SP2](Br)(Cl)I
106: mol.NumAtoms = 5
106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 5 4 3 , shape = U)
106: canSmiles: F[Po@SP1](I)(Br)Cl
106: mol.NumAtoms = 5
106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 3 4 5 , shape = U)
106: .
106:
106: Testing generic smiles <-> canonical smiles
106: smiles: F[Po@SP3](Cl)(I)Br
106: mol.NumAtoms = 5
106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 5 4 3 , shape = U)
106: canSmiles: F[Po@SP1](I)(Br)Cl
106: mol.NumAtoms = 5
106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 3 4 5 , shape = U)
106: .
106:
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xvp_cid.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xvp_f15.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xws_bi1.sdf
104: ref = C/C=C(/[C@@H]1CC[C@H](CC1)C)\[C@@H]1CC[C@@H](CC1)C
104: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xxp_ptr.sdf
99/229 Test #106: test_smiles_2 .................... Passed 0.11 sec
test 107
Start 107: test_smiles_3
107: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smilestest" "3"
107: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
107: Environment variables:
107: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
107: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
107: Test timeout computed to be: 1500
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xxs_ste.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xyc_3mf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xym_glo.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xz0_jh0.sdf
104: ==================== end doRoundtrip =========================
100/229 Test #104: test_shuffle_5 ................... Passed 0.55 sec
test 108
Start 108: test_spectrophore_1
108: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "spectrophoretest" "1"
108: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
108: Environment variables:
108: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
108: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
108: Test timeout computed to be: 1500
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1xzq_fon.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y0s_331.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y0x_t44.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y1d_fhi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2b_dee.sdf
107: Testing generic smiles <-> canonical smiles
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2c_3de.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2d_4de.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2e_5de.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2f_wai.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2g_cl3.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: True Shuffling: c1ccc2c(c1)[C@H]1[C@@H]3O[C@@H]3[C@@H]2c2ccccc12
101: ref = O1[C@@H]2[C@H]1[C@@H]1c3c([C@H]2c2c1cccc2)cccc3
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2h_6de.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y2k_7de.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y3u_uiq.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y3v_uir.sdf
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y3w_uip.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y3x_uib.sdf
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y57_mpz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y59_tl1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y5a_tl2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y5b_tl3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y5v_ne8.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y5w_nez.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y5x_e89.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y6a_aaz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y6b_aax.sdf
107: smiles: CCC[C@@H](O)CC\C=C\C=C\C#CC#C\C=C\CO
107: mol.NumAtoms = 19
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 6 5 , clockwise)
107: Config with symmetry ids: OBCisTransStereo::Config(begin = 8, end = 9, refs = 7 H 10 H , shape = U)
107: Config with symmetry ids: OBCisTransStereo::Config(begin = 10, end = 11, refs = 9 H 12 H , shape = U)
107: Config with symmetry ids: OBCisTransStereo::Config(begin = 16, end = 17, refs = 15 H 18 H , shape = U)
101: ==================== end doRoundtrip =========================
101: True Shuffling: C(C/N=C\c1ccccc1)/N=C/c1ccccc1
101: ref = N(=C\c1ccccc1)\CC/N=C/c1ccccc1
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y6o_mji.sdf
107: canSmiles: CCC[C@H](CC/C=C/C=C/C#CC#C/C=C/CO)O
107: mol.NumAtoms = 19
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 6 5 , clockwise)
107: Config with symmetry ids: OBCisTransStereo::Config(begin = 8, end = 9, refs = 7 H 10 H , shape = U)
107: Config with symmetry ids: OBCisTransStereo::Config(begin = 10, end = 11, refs = 9 H 12 H , shape = U)
107: Config with symmetry ids: OBCisTransStereo::Config(begin = 16, end = 17, refs = 15 H 18 H , shape = U)
107: .
107:
107: Testing generic smiles <-> canonical smiles
107: smiles: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1
107: mol.NumAtoms = 12
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise)
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise)
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 10 11 , clockwise)
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 10, viewFrom = 8, refs = H 12 6 , clockwise)
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 6, viewFrom = 10, refs = H 9 4 , clockwise)
107: canSmiles: OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)O
107: mol.NumAtoms = 12
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise)
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise)
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise)
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 8, viewFrom = 10, refs = H 11 5 , clockwise)
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 10, viewFrom = 6, refs = H 8 12 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 10, refs = H 11 5 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 6, refs = H 8 12 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 10, refs = H 11 5 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 6, refs = H 8 12 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 10 11 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 10 11 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 10 11 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 10 11 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 6, refs = H 8 12 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 8, refs = H 12 6 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 8, refs = H 12 6 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 8, refs = H 12 6 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 8, refs = H 12 6 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 10, refs = H 11 5 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 10, refs = H 9 4 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 10, refs = H 9 4 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 10, refs = H 9 4 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 10, refs = H 11 5 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 10, refs = H 9 4 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 6, refs = H 8 12 , clockwise)
107: .
107:
107: Testing generic smiles <-> canonical smiles
107: smiles: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H]2[C@@H]1c3c(O)c(OC)c(O)cc3C(=O)O2
107: mol.NumAtoms = 23
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise)
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise)
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 9 11 , clockwise)
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 9, viewFrom = 8, refs = H 12 6 , clockwise)
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 4 10 , clockwise)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y6r_mtm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y8j_sts.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y91_ct9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1y9t_hhg.sdf
107: canSmiles: OC[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1c2c(O)c(c(c1)O)OC
107: mol.NumAtoms = 23
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise)
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise)
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise)
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 8, viewFrom = 9, refs = H 11 5 , clockwise)
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 8 12 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 9, refs = H 11 5 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 8 12 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 9, refs = H 11 5 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = H 7 8 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 8 12 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 9 11 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 9 11 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 9 11 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 5, refs = H 9 11 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 8 12 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 8, refs = H 12 6 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 4, refs = H 10 9 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 8, refs = H 12 6 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 8, refs = H 12 6 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 8, refs = H 12 6 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 9, refs = H 11 5 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 4 10 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 4 10 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 8, refs = H 3 7 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 4 10 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 9, refs = H 11 5 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 4 10 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 8 12 , clockwise)
107: .
107:
107: Testing generic smiles <-> canonical smiles
107: smiles: CC(=O)OCCC(/C)=C\C[C@H](C(C)=C)CCC=C
107: mol.NumAtoms = 18
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 7, refs = H 4 6 , clockwise)
107: Config with symmetry ids: OBCisTransStereo::Config(begin = 11, end = 10, refs = 13 12 7 H , shape = U)
107: canSmiles: C=CCC[C@@H](C(=C)C)C/C=C(\CCOC(=O)C)/C
107: mol.NumAtoms = 18
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 4, refs = H 6 7 , clockwise)
107: Config with symmetry ids: OBCisTransStereo::Config(begin = 10, end = 11, refs = 7 H 13 12 , shape = U)
107: .
107:
107: Testing generic smiles <-> canonical smiles
107: smiles: CC[C@H](O1)CC[C@@]12CCCO2
107: mol.NumAtoms = 11
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 7, viewFrom = 6, refs = 5 9 8 , clockwise)
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise)
107: canSmiles: CC[C@H]1CC[C@]2(O1)CCCO2
107: mol.NumAtoms = 11
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise)
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 7, viewFrom = 6, refs = 9 8 5 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 7, viewFrom = 6, refs = 5 9 8 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = H 4 5 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 7, viewFrom = 6, refs = 9 8 5 , clockwise)
107: .
107:
107: Testing generic smiles <-> canonical smiles
107: smiles: CN1CCC[C@H]1c2cccnc2
107: mol.NumAtoms = 12
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 6, refs = H 7 2 , clockwise)
107: canSmiles: CN1CCC[C@H]1c1cccnc1
107: mol.NumAtoms = 12
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 6, refs = H 7 2 , clockwise)
107: .
107:
107: Testing generic smiles <-> canonical smiles
107: smiles: CC(C)[C@@]12C[C@@H]1[C@@H](C)C(=O)C2
107: mol.NumAtoms = 11
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 7, refs = H 6 2 , clockwise)
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 9, refs = 7 3 8 , clockwise)
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 7, viewFrom = 8, refs = H 5 4 , clockwise)
107: canSmiles: O=C1C[C@]2([C@@H]([C@H]1C)C2)C(C)C
107: mol.NumAtoms = 11
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 7, refs = H 6 2 , clockwise)
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 7, viewFrom = 5, refs = H 4 8 , clockwise)
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = 8 9 7 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 7, refs = H 6 2 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 7, viewFrom = 5, refs = H 4 8 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 7, refs = H 6 2 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = 8 9 7 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 9, refs = 7 3 8 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 7, refs = H 6 2 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 5, viewFrom = 9, refs = 7 3 8 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 7, viewFrom = 5, refs = H 4 8 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 7, viewFrom = 8, refs = H 5 4 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 7, refs = H 6 2 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 7, viewFrom = 8, refs = H 5 4 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 5, viewFrom = 3, refs = 8 9 7 , clockwise)
107: .
107:
107: Testing generic smiles <-> canonical smiles
107: smiles: CC(C)[C@H]1CC[C@]([C@@H]2[C@@H]1C=C(COC2=O)C(=O)O)(CCl)O
107: mol.NumAtoms = 21
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 10, viewFrom = 14, refs = H 7 9 , clockwise)
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 5, refs = 6 4 2 , clockwise)
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 6, viewFrom = 3, refs = H 8 9 , clockwise)
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 10 13 , clockwise)
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ya4_ctx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ya8_smb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yah_eee.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yb6_mnn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yb7_icn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ybg_tav.sdf
101: ==================== start doRoundtrip =========================
107: canSmiles: ClC[C@]1(O)CC[C@@H]([C@@H]2[C@@H]1C(=O)OCC(=C2)C(=O)O)C(C)C
107: mol.NumAtoms = 21
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = 6 5 4 , clockwise)
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 3 8 , clockwise)
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 9, viewFrom = 10, refs = H 13 6 , clockwise)
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 10, viewFrom = 7, refs = H 9 14 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 14, refs = H 7 9 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = 6 5 4 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 14, refs = H 7 9 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 3 8 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 14, refs = H 7 9 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 10, refs = H 13 6 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 5, refs = 6 4 2 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 3 8 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 5, refs = 6 4 2 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 10, refs = H 13 6 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 3, viewFrom = 5, refs = 6 4 2 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 7, refs = H 9 14 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 3, refs = H 8 9 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = 6 5 4 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 3, refs = H 8 9 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 9, viewFrom = 10, refs = H 13 6 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 6, viewFrom = 3, refs = H 8 9 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 7, refs = H 9 14 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 10 13 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 3, viewFrom = 2, refs = 6 5 4 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 10 13 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 6, viewFrom = 9, refs = H 3 8 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 9, viewFrom = 6, refs = H 10 13 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 7, refs = H 9 14 , clockwise)
107: .
107:
107: Testing generic smiles <-> canonical smiles
107: smiles: C(CS[14CH2][14C@@H]1[14C@H]([14C@H]([14CH](O1)O)O)O)[C@@H](C(=O)O)N
107: mol.NumAtoms = 17
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 2, viewFrom = 4, refs = H 3 1 , clockwise)
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 15, viewFrom = 12, refs = H 17 13 , clockwise)
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise)
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 12, viewFrom = 10, refs = H 14 15 , clockwise)
107: canSmiles: N[C@H](C(=O)O)CCS[14CH2][14C@H]1O[14CH]([14C@@H]([14C@@H]1O)O)O
107: mol.NumAtoms = 17
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 2, viewFrom = 1, refs = H 4 3 , clockwise)
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 15, viewFrom = 13, refs = H 12 17 , clockwise)
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 12, viewFrom = 15, refs = H 10 14 , clockwise)
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 2, viewFrom = 4, refs = H 3 1 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 15, viewFrom = 13, refs = H 12 17 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 2, viewFrom = 4, refs = H 3 1 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 12, viewFrom = 15, refs = H 10 14 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 2, viewFrom = 4, refs = H 3 1 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 15, viewFrom = 12, refs = H 17 13 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 2, viewFrom = 1, refs = H 4 3 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 15, viewFrom = 12, refs = H 17 13 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 12, viewFrom = 15, refs = H 10 14 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 15, viewFrom = 12, refs = H 17 13 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 2, viewFrom = 1, refs = H 4 3 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 15, viewFrom = 13, refs = H 12 17 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 12, viewFrom = 15, refs = H 10 14 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 12, viewFrom = 10, refs = H 14 15 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 2, viewFrom = 1, refs = H 4 3 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 12, viewFrom = 10, refs = H 14 15 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 15, viewFrom = 13, refs = H 12 17 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 12, viewFrom = 10, refs = H 14 15 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 10, viewFrom = 9, refs = H 11 12 , clockwise)
107: .
107:
107: Testing generic smiles <-> canonical smiles
107: smiles: CCC[C@@H]1C[C@H](N(C1)C)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)OP(=O)(O)O)O)O)C(C)Cl
107: mol.NumAtoms = 31
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise)
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise)
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise)
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise)
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise)
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise)
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise)
107: canSmiles: CCC[C@H]1CN([C@@H](C1)C(=O)NC([C@H]1O[C@H](SC)[C@@H]([C@H]([C@H]1O)O)OP(=O)(O)O)C(Cl)C)C
107: mol.NumAtoms = 31
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise)
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise)
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise)
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise)
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise)
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise)
107: Config with symmetry ids: OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 22, viewFrom = 17, refs = H 24 25 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 17, viewFrom = 14, refs = H 22 21 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 8, viewFrom = 6, refs = H 10 7 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 20, viewFrom = 16, refs = H 24 23 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 24, viewFrom = 22, refs = H 27 20 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 8, viewFrom = 7, refs = H 6 10 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 14, viewFrom = 13, refs = H 16 17 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 24, viewFrom = 20, refs = H 22 27 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 22, viewFrom = 24, refs = H 25 17 , clockwise)
107: 1 = OBTetrahedralStereo::Config(center = 20, viewFrom = 24, refs = H 23 16 , clockwise)
107: 2 = OBTetrahedralStereo::Config(center = 17, viewFrom = 22, refs = H 21 14 , clockwise)
107: .
107:
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ybh_cie.sdf
101/229 Test #107: test_smiles_3 .................... Passed 0.13 sec
test 109
Start 109: test_spectrophore_2
109: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "spectrophoretest" "2"
109: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
109: Environment variables:
109: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
109: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
109: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ybq_bdh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yc1_4bc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ycl_kri.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ydr_iqp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yds_iqs.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ydt_iqb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yfw_4aa.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: True Shuffling: O=C(CCCC(=O)N/N=C(/C)\c1ccccc1)N/N=C(\C)/c1ccccc1
101: ref = O=C(N/N=C(\c1ccccc1)/C)CCCC(=O)N/N=C(/c1ccccc1)\C
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ygc_905.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ygj_rmc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ygk_rrc.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yhj_r6c.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yhy_1mm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yhy_p22.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yi1_1tb.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yi3_ly2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yim_cm4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yin_cm3.sdf
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yki_nfz.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: True Shuffling: C/C(=N/c1ccccc1)/C(=N/c1ccccc1)/C
101: ref = C/C(=N/c1ccccc1)/C(=N/c1ccccc1)/C
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ykr_628.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ymt_dr9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ynd_sfa.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ynh_suo.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yni_sug.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ynj_srn.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yns_hpo.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yol_s03.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1you_pfd.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: True Shuffling: OC[C@H](O)COP1(=O)O[Pt@]2(N[C@H]3CCCC[C@@H]3N2)O1
101: ref = OC[C@@H](COP1(=O)O[Pt@]2(O1)N[C@@H]1[C@@H](N2)CCCC1)O
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yow_p0e.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yp9_uiz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yqy_915.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yrs_l47.sdf
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yry_msg.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
102/229 Test #109: test_spectrophore_2 .............. Passed 0.13 sec
test 110
Start 110: test_spectrophore_3
110: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "spectrophoretest" "3"
110: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
110: Environment variables:
110: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
110: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
110: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yvf_ph7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yvj_4st.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yvm_tmg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yvx_ipc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yvz_jpc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yw2_pgj.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yw7_a41.sdf
101: ==================== end doRoundtrip =========================
101: True Shuffling: n1ccc(cc1)C12C[C@H]3C[C@H](C[C@H](C3)C2)C1
101: ref = C1[C@@H]2C[C@@H]3C[C@H]1CC(C2)(C3)c1ccncc1
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yw8_a75.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yw9_a84.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ywn_lif.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yxq_swi.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yxx_li7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yy4_4na.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yye_196.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yyt_saz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yyu_raz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yz3_ska.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: True Shuffling: C12=C3C4=C5[C@H]1[Fe]16782345C2=C6C7=C1C82
101: ref = C12C3=C4[Fe]5678923(C1=C45)C1C6=C8C9=C71
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1yzx_gsf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z11_8mo.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z2l_1al.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z2o_i4p.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z2p_i3s.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z3n_3na.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z4j_u2p.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z4o_gl1.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: True Shuffling: CC(=O)O.Oc1nc2nc3c(nc2c(N)n1)c1cccc2cccc3c12
101: ref = Oc1nc2nc3-c4cccc5c4c(-c3nc2c(n1)N)ccc5.CC(=O)O
101: ==================== start doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z4q_d4m.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z4u_ph9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z4x_slt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z5m_li8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z62_iaa.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z6j_py3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z6l_dre.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z6p_194.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z71_l17.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
103/229 Test #110: test_spectrophore_3 .............. Passed 0.13 sec
test 111
Start 111: test_spectrophore_4
111: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "spectrophoretest" "4"
111: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
111: Environment variables:
111: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
111: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
111: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z7j_t4a.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z7y_aa5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z89_62p.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z8n_1iq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z8q_deb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1z9g_rrt.sdf
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: True Shuffling: stereo/incorrect_canon1.mol
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zab_urd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zaf_789.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zd2_nc3.sdf
101: ref = CC1CCC2(CC1)CCCCC2
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zd3_nc4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zd4_nc6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zd5_nc7.sdf
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
101: True Shuffling: stereo/incorrect_canon2.mol
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zdp_tio.sdf
101: ref = C1CCC2C(C1)CC1(C2)CCC1
101: ==================== start doRoundtrip =========================
101: ==================== end doRoundtrip =========================
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zdt_pef.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zdu_p3a.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zed_pnp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zeh_crs.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zeo_c01.sdf
104/229 Test #101: test_shuffle_2 ................... Passed 1.92 sec
test 112
Start 112: test_spectrophore_5
112: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "spectrophoretest" "5"
112: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
112: Environment variables:
112: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
112: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
112: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zfk_nr2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zg3_2hi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zg7_p20.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zg8_l98.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zg9_l06.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zga_hmk.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zgb_a1e.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zgc_a2e.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zgi_382.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zgj_p1s.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zgv_501.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zh0_nal.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zh6_4af.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zha_r5p.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zht_hcr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zi5_dr3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zj3_dr2.sdf
105/229 Test #111: test_spectrophore_4 .............. Passed 0.14 sec
test 113
Start 113: test_squareplanar_1
113: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "squareplanartest" "1"
113: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
113: Environment variables:
113: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
113: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
113: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zjp_dr4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zly_dqb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zly_grf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1znd_pe9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zne_he2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zng_he4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1znh_oc9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1znk_f09.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1znl_de1.sdf
113: end
106/229 Test #113: test_squareplanar_1 .............. Passed 0.02 sec
test 114
Start 114: test_squareplanar_2
114: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "squareplanartest" "2"
114: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
114: Environment variables:
114: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
114: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
114: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zo9_epm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zoe_k25.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zog_k37.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zoh_k44.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zot_ema.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zp5_2ni.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zpd_dpx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zpl_mag.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zq5_e04.sdf
114: end
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zr8_ajm.sdf
107/229 Test #112: test_spectrophore_5 .............. Passed 0.14 sec
test 115
Start 115: test_squareplanar_3
115: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "squareplanartest" "3"
115: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
115: Environment variables:
115: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
115: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
115: Test timeout computed to be: 1500
108/229 Test #114: test_squareplanar_2 .............. Passed 0.04 sec
test 116
Start 116: test_squareplanar_4
116: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "squareplanartest" "4"
116: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
116: Environment variables:
116: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
116: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
116: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zrb_062.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zrk_367.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zs0_ein.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zsj_709.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zsk_421.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ztq_033.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zua_tol.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zuc_t98.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zvx_fin.sdf
115: This error can be ignored
115: ==============================
115: *** Open Babel Error in SetConfig
115: OBSquarePlanarStereo::SetConfig : found 0 reference ids, should be 4.
115: end
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zwh_rde.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zxc_ih6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zxv_mfm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zyq_dad.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zys_199.sdf
109/229 Test #115: test_squareplanar_3 .............. Passed 0.04 sec
test 117
Start 117: test_squareplanar_5
117: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "squareplanartest" "5"
117: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
117: Environment variables:
117: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
117: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
117: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zyx_lcf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zz2_b11.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1zz3_3yp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a0c_ck9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a2r_gsn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a31_pg3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a3c_pnx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a3x_cpk.sdf
116: end
110/229 Test #116: test_squareplanar_4 .............. Passed 0.06 sec
test 118
Start 118: test_stereo_1
118: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "1"
118: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
118: Environment variables:
118: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
118: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
118: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a3y_cpj.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a4r_bnh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a4z_bym.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a5b_8hg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a5c_8da.sdf
117: end
111/229 Test #117: test_squareplanar_5 .............. Passed 0.05 sec
test 119
Start 119: test_stereo_2
119: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "2"
119: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
119: Environment variables:
119: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
119: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
119: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a5u_qyt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a7p_3il.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a7q_cfb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a85_hoc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a8h_4nh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a8u_dr5.sdf
112/229 Test #118: test_stereo_1 .................... Passed 0.04 sec
test 120
Start 120: test_stereo_3
120: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "3"
120: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
120: Environment variables:
120: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
120: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
120: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a9w_ga9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2a9y_26a.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aa2_as4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aa3_ap0.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aaq_aup.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ab2_snl.sdf
113/229 Test #119: test_stereo_2 .................... Passed 0.05 sec
test 121
Start 121: test_stereo_4
121: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "4"
121: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
121: Environment variables:
121: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
121: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
121: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ab6_gsm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ab8_mtp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2abi_1ca.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2abj_cbc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2acl_l05.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ada_hpr.sdf
114/229 Test #120: test_stereo_3 .................... Passed 0.04 sec
test 122
Start 122: test_stereo_5
122: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "5"
122: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
122: Environment variables:
122: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
122: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
122: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2adu_r20.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aei_03r.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2af9_dao.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2afu_bgt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2afx_1bn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ag2_ch5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ag2_lp3.sdf
115/229 Test #121: test_stereo_4 .................... Passed 0.04 sec
test 123
Start 123: test_stereo_6
123: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereotest" "6"
123: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
123: Environment variables:
123: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
123: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
123: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ag6_4bf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2agd_udh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2agv_bhq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2agw_tss.sdf
116/229 Test #122: test_stereo_5 .................... Passed 0.04 sec
test 124
Start 124: test_stereoperception_1
124: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereoperceptiontest" "1"
124: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
124: Environment variables:
124: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
124: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
124: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ahg_ucd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ai1_p1g.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ai2_p1d.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ai3_p2g.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ai8_sb7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aia_sb8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aie_sb9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aio_mx1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2air_al0.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aix_u1k.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aj8_sc3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2akw_200.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2al5_fwd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2alw_mnm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2amb_17h.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2an3_ctl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2an4_otr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2an5_ttl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ank_n12.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2anm_cdo.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ano_817.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2anq_c1a.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aob_s1s.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aot_2pm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aou_cqa.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aov_4di.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aov_c2m.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aow_tha.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aq7_tl5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aqb_tl6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2asm_rga.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2aso_spx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2asp_rgc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ath_3ea.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ati_ihu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ato_myq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2awh_vca.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ax7_fhm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ax9_bhm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay1_ahc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay2_cxp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay3_mpp.sdf
123: structure perception1
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay4_ppt.sdf
123: structure perception2
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay6_3ib.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay7_clt.sdf
123: structure perception3
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay8_4tb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ay9_5pv.sdf
123: structure perception4
123: structure perception5
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ayp_43a.sdf
123: structure perception6
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ayw_ono.sdf
123: structure perception7
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2az5_307.sdf
123: structure perception8
123: structure perception9
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2azr_982.sdf
123: structure perception10
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2azz_tch.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b00_gch.sdf
123: structure perception11
123: structure perception12
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b03_tud.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b07_598.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b0m_201.sdf
123: structure perception13
123: structure perception14
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b0q_nmy.sdf
124: N[C@H](F)O
124:
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b1g_13a.sdf
123: structure perception15
117/229 Test #124: test_stereoperception_1 .......... Passed 0.19 sec
test 125
Start 125: test_stereoperception_2
125: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereoperceptiontest" "2"
125: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
125: Environment variables:
125: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
125: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
125: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b1i_93a.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b1p_aiz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b37_8ps.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b4b_b33.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b52_d42.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b53_d23.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b54_d05.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b55_d31.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b6a_t50.sdf
123: structure perception16
123: structure perception17
123: structure perception18
123: structure perception19
123: structure perception20
123: Razinger paper, fig. 1: structure a
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b77_3ca.sdf
123: Razinger paper, fig. 1: structure b
123: Razinger paper, fig. 1: structure c
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b7d_c1b.sdf
123: Razinger paper, fig. 1: structure d
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b7p_pht.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b8o_0gj.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2b99_rdl.sdf
123: Razinger paper, fig. 1: structure e
123: Razinger paper, fig. 1: structure f
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2baj_1pp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bal_pqa.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ban_357.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bb7_qms.sdf
123: Razinger paper, fig. 1: structure g
123: Razinger paper, fig. 1: structure h
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bbf_344.sdf
123: Razinger paper, fig. 1: structure i
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bdf_24a.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bdj_het.sdf
123: Razinger paper, fig. 1: structure j
123: Razinger paper, fig. 1: structure k
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bdm_tmi.sdf
123: Razinger paper, fig. 1: structure l
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bdy_unb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2be2_r22.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bed_736.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bel_cbo.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bet_dez.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bev_thy.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bew_thw.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bfc_tzd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bgd_t1d.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bge_t2d.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bhh_ryu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bhi_c10.sdf
123: Razinger paper, fig. 1: structure m
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bhi_sft.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bhj_fc1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bhw_lux.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2biw_3on.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bjm_anf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bju_ih4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bkt_rpf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bl2_umq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2blc_cp7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bm2_pm2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bmc_mpy.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bmg_i1h.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bml_xed.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bok_784.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bq6_iib.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bq7_iid.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bqv_a1a.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bqw_iie.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2br1_pfp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2br6_hsl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2brb_pfq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bre_kj2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2brg_dfy.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2brh_dfw.sdf
125: F/C=C/F
125:
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2brm_dfz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2brn_df1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bro_df2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2brp_sie.sdf
118/229 Test #125: test_stereoperception_2 .......... Passed 0.23 sec
test 126
Start 126: test_stereoperception_3
126: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereoperceptiontest" "3"
126: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
126: Environment variables:
126: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
126: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
126: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bsm_bsm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bt0_ct5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bt4_ca2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bu2_tf1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bu6_tf2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bu7_tf3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bu9_hfv.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bua_007.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bub_fpb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2buc_008.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2buw_phb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bv7_gm3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bvd_isx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bve_ph5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bvn_enx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bvr_4cp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bvs_2ce.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bvx_5cb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxa_c1f.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxf_dzp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxh_ios.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxi_azq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxl_diu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxn_idb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxn_myr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxt_c2d.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxu_c1d.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bxv_3ft.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2by4_ad4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2byh_2d7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2byi_2dd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bz5_ab4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2bz6_346.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c0i_l1g.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c0o_l2g.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c0t_l3g.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c12_spm.sdf
126: F[C@@](I)(Br)Cl
126:
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c1a_i5s.sdf
126: F[C@H](Br)Cl
126:
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c1b_cqp.sdf
126: FC(Br)Cl
126:
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c1z_u2f.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c2s_34b.sdf
126: FC(Br)Cl
126:
119/229 Test #126: test_stereoperception_3 .......... Passed 0.19 sec
test 127
Start 127: test_stereoperception_4
127: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "stereoperceptiontest" "4"
127: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
127: Environment variables:
127: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
127: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
127: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c2w_5cd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c3c_com.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c3i_iyz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c3k_abo.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c3p_1tp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c3q_gtx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c3u_2tp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c4f_gil.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c4j_gso.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c4t_sa8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c4w_gaj.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c58_at3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c6c_24i.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c6e_hpm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c6i_dt1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c6k_dt2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c6l_dt4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c92_tp6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c94_tsf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c97_jcl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c9b_pug.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2c9d_phr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cbo_th2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cbr_a80.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cbs_r13.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cbv_cgb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cc2_5ad.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cc7_lum.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ccc_lfn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cct_2e1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ccu_2d9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cdz_23d.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cej_1ah.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cek_n8t.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ceq_gim.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cer_pgi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cf8_esh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cf9_348.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cfi_zzz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cgf_p2n.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cgo_fum.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cgu_3a3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2chm_3p4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2chn_ngt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2chw_039.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2chx_090.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2chz_093.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ci0_1cm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ci5_hcs.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cib_cm6.sdf
120/229 Test #127: test_stereoperception_4 .......... Passed 0.18 sec
test 128
Start 128: test_tautomer_1
128: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "1"
128: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
128: Environment variables:
128: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
128: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
128: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cjf_rp4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cji_gsk.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cke_iqu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ckm_aa7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cl5_bie.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2clo_f19.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cm7_izd.sdf
123: Razinger paper, fig. 1: structure n
123: Razinger paper, fig. 1: structure o
123: Razinger paper, fig. 1: structure p
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cm8_f16.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cma_f20.sdf
121/229 Test #123: test_stereo_6 .................... Passed 0.84 sec
test 129
Start 129: test_tautomer_2
129: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "2"
129: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
129: Environment variables:
129: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
129: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
129: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cmb_f17.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cmc_dfm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cmf_f11.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cn0_f25.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cn8_dbq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cne_dfj.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cnf_f32.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cng_ize.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cnh_izb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cni_izf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cnv_sss.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2coj_gbn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2csn_cki.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cvd_hql.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cxp_a5p.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cxq_s6p.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2cy6_tre.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d0e_nq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d1j_d01.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d1o_fa4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d1r_olu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d2g_dzz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d2h_tzz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d3a_p3s.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d3u_cct.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d3z_fih.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d41_snh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2d60_l35.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dap_api.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dcm_ga0.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2de3_obp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2de4_bps.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dio_eod.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dkc_16g.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dkd_ng1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dln_phy.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dm5_odi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2doo_c4h.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dq0_ssa.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ds1_1cd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dua_oxl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2duv_371.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dwd_l2c.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dy5_224.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2dyx_lak.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e1s_ara.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e1w_fr6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e2b_406.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e2r_2oh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e3n_6cm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e3p_16c.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e3q_18c.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e49_mh6.sdf
122/229 Test #129: test_tautomer_2 .................. Passed 0.20 sec
test 130
Start 130: test_tautomer_3
130: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "3"
130: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
130: Environment variables:
130: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
130: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
130: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e4v_2cg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e4w_c5a.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e4x_c5b.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e4y_52a.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e6f_oxc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e82_im3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e92_m0n.sdf
123/229 Test #128: test_tautomer_1 .................. Passed 0.24 sec
test 131
Start 131: test_tautomer_4
131: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "4"
131: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
131: Environment variables:
131: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
131: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
131: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e94_364.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e98_b29.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e99_b08.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e9a_b28.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e9c_b75.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e9d_b76.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e9n_76a.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e9o_a58.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e9p_77a.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e9u_a25.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2e9v_85a.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ea2_f77.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ea4_f79.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ec9_24x.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2eep_aio.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ef6_mdm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2eg7_otd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ei1_d1n.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ei3_bpy.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ei6_d92.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2el9_hss.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2erz_hfs.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2esm_m77.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2est_2z5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2etm_7py.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2etr_y27.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2euf_lqq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2evc_fc3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2evd_d10.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2evm_fc2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2evo_ct0.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ewb_zed.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ewp_txf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ewy_dbo.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2exc_jnk.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ez8_tdl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ezt_tdm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f0y_3mn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f11_iem.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f12_htm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f13_dym.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f17_pyi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f18_gb1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f1a_gb2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f1b_gb3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f1g_gnf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f2c_ap9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f2h_xtg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f2k_tgg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f34_uba.sdf
124/229 Test #131: test_tautomer_4 .................. Passed 0.16 sec
test 132
Start 132: test_tautomer_5
132: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "5"
132: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
132: Environment variables:
132: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
132: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
132: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f35_ubc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f38_15m.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f3d_amp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f4b_eha.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f4j_vx6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f6t_1c2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f6v_sk2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f6w_un3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f6z_un5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f70_un6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f71_un7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f7e_2ea.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f7o_msn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f7p_2sk.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f7q_aol.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f7r_sk3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f7x_4ea.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f7z_6ea.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f8i_205.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f92_ahd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f94_bfq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f98_ngv.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f99_akv.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2f9b_n1h.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2faf_20s.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fb8_215.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fbr_44c.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fdc_flq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fdu_d1g.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fdv_d2g.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fdw_d3g.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fdy_d4g.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fg6_sn0.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fgi_pd1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fhy_a37.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fie_a74.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fim_3dp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fix_870.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fjm_073.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fjp_s14.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fky_n2t.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fl2_n4t.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fl6_n5t.sdf
125/229 Test #132: test_tautomer_5 .................. Passed 0.15 sec
test 133
Start 133: test_tautomer_6
133: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "6"
133: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
133: Environment variables:
133: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
133: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
133: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2flb_6nh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2flm_6ca.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2flr_7nh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fm0_m98.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fm5_m99.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fmb_lp1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fme_3qc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fmn_4hf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2foy_b30.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fpc_scg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fpt_ilb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fpv_ilc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fpy_ilf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fpz_270.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fq6_p3f.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fqi_ilh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fqo_hyi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fqt_h1d.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fr5_tyu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fsz_oht.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fu9_mp2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fut_h1s.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fv5_541.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fv9_002.sdf
126/229 Test #130: test_tautomer_3 .................. Passed 0.41 sec
test 134
Start 134: test_tautomer_7
134: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "7"
134: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
134: Environment variables:
134: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
134: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
134: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fvc_888.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fvd_lia.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fwy_h64.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fxe_dr7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fxl_2al.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fxs_rda.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fxu_bid.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fyv_w72.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fzc_eop.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fzg_eob.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fzi_dh3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2fzk_eoz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g01_73q.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g0e_cgq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g0g_sp0.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g0h_sp3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g1a_5hg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g1m_4hg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g1n_1ig.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g1o_2ig.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g1q_n9h.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g1r_3ig.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g1s_4ig.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g1y_5ig.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g20_l1a.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g21_l1b.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g22_6ig.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g24_7ig.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g27_4lg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g28_tdk.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g2h_p16.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g5n_23m.sdf
127/229 Test #133: test_tautomer_6 .................. Passed 0.20 sec
test 135
Start 135: test_tautomer_8
135: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "8"
135: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
135: Environment variables:
135: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
135: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
135: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g5v_22m.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g6p_hm2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g70_hnt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g70_sam.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g71_fts.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g78_rea.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g7m_an0.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g7y_mo9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g8n_f83.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g8r_n3e.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g8t_mi2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g8x_dtt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g97_dgb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2g9x_nu5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ga2_a19.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gbi_xih.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gc0_pan.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gc3_m6p.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gc8_885.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gcq_doi.sdf
128/229 Test #134: test_tautomer_7 .................. Passed 0.19 sec
test 136
Start 136: test_tautomer_9
136: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "9"
136: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
136: Environment variables:
136: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
136: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
136: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gd8_po1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gdo_12c.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2get_cok.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gfj_vi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gfk_vii.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gfx_pmn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gg0_u11.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gg2_u12.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gg3_u13.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gg5_u19.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gg7_u14.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gg8_u15.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gg9_u16.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ggb_u17.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ggx_npj.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gh6_cf3.sdf
129/229 Test #108: test_spectrophore_1 .............. Passed 2.46 sec
test 137
Start 137: test_tautomer_10
137: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "10"
137: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
137: Environment variables:
137: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
137: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
137: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ghg_a53.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ghl_lib.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ghm_lic.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2giq_nn2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gir_nn3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2giu_fbr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gj4_2th.sdf
130/229 Test #135: test_tautomer_8 .................. Passed 0.17 sec
test 138
Start 138: test_tautomer_11
138: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "11"
138: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
138: Environment variables:
138: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
138: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
138: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2glm_scb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2glp_bde.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gm1_2az.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gm9_3th.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gms_p0p.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gmv_un8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gmx_877.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gnh_h52.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2go4_tux.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gpp_1ba.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gqn_blp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gqx_5cl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gru_cak.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gru_exo.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2grx_fci.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gsq_gbi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gst_gps.sdf
131/229 Test #136: test_tautomer_9 .................. Passed 0.16 sec
test 139
Start 139: test_tautomer_12
139: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "12"
139: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
139: Environment variables:
139: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
139: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
139: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gtb_azp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gte_va.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gtk_208.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gtm_lid.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gtn_lie.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gu5_nlp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gu8_796.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gv6_730.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gv7_672.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gvd_128.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gvv_di9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gvz_ona.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gwc_bsc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gyi_hya.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gyw_obi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gz7_d3f.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gz8_f3f.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h02_2un.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h03_3un.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h04_4un.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h0j_urn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h0t_tem.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h26_6pl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h2i_zpg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h3e_6pr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h3w_hc5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h44_7ca.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h4g_694.sdf
132/229 Test #137: test_tautomer_10 ................. Passed 0.19 sec
test 140
Start 140: test_tautomer_13
140: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "13"
140: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
140: Environment variables:
140: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
140: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
140: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h4i_lbt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h4k_509.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h55_dz8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h59_3od.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h5l_3dd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h79_t3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h7j_p15.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h7r_1mz.sdf
133/229 Test #138: test_tautomer_11 ................. Passed 0.20 sec
test 141
Start 141: test_tautomer_14
141: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "14"
141: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
141: Environment variables:
141: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
141: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
141: Test timeout computed to be: 1500
134/229 Test #139: test_tautomer_12 ................. Passed 0.15 sec
test 142
Start 142: test_tautomer_15
142: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "15"
142: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
142: Environment variables:
142: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
142: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
142: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h8h_h8h.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h8m_nei.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h96_893.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h9i_ead.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2h9y_naf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ha6_sck.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ha7_bch.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ha7_etm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hai_pfi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ham_c33.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2har_occ.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2has_c3o.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hb1_512.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hb3_grl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hb7_o1c.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hb8_mvd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hb9_l13.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hbh_xe4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hch_n5a.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hck_que.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hdq_c21.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hdr_4a3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hds_4mb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hdu_f12.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hfk_e4h.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hfp_nsi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hg1_n5o.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hgz_pbf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hha_3tp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hhn_gnq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hhw_23t.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hiw_7mp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hj4_pnz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hjb_pzm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hk5_1bm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hlv_lik.sdf
135/229 Test #140: test_tautomer_13 ................. Passed 0.16 sec
test 143
Start 143: test_tautomer_16
143: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "16"
143: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
143: Environment variables:
143: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
143: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
143: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hml_pey.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hmm_an3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hmo_3nt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hmp_211.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hnz_pc0.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hog_710.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hp1_ea5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hp2_ke4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hpa_pt3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hs3_fgr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2htu_bcz.sdf
136/229 Test #141: test_tautomer_14 ................. Passed 0.16 sec
test 144
Start 144: test_tautomer_17
144: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "17"
144: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
144: Environment variables:
144: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
144: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
144: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hu6_37a.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2huw_yvn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hvc_lgd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hvx_drx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hwh_rna.sdf
137/229 Test #142: test_tautomer_15 ................. Passed 0.16 sec
test 145
Start 145: test_tautomer_18
145: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "18"
145: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
145: Environment variables:
145: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
145: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
145: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hwi_vrx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hwq_dry.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hx2_3hx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hx4_4hx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hxc_abn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hxl_422.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hxm_302.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hxq_373.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hxt_ehm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hxu_lfc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hxz_h7j.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hy0_306.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hy8_1st.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hz0_gin.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hzi_jin.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hzn_kin.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hzy_dhj.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i0e_pds.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i0g_i0g.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i0v_6c3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i1m_5cn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i1r_vxr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i2b_cc5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i2c_dta.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i2d_a2d.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i30_sal.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i3i_618.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i3z_lir.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i40_blz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i47_kgy.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i4d_qfi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i4g_ua1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i4j_drj.sdf
138/229 Test #143: test_tautomer_16 ................. Passed 0.17 sec
test 146
Start 146: test_tautomer_19
146: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "19"
146: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
146: Environment variables:
146: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
146: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
146: Test timeout computed to be: 1500
139/229 Test #144: test_tautomer_17 ................. Passed 0.15 sec
test 147
Start 147: test_tautomer_20
147: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "20"
147: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
147: Environment variables:
147: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
147: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
147: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i4m_psd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i4n_5ca.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i4q_ua4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i4u_djr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i5c_ip5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i5f_5ip.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i5j_k05.sdf
140/229 Test #145: test_tautomer_18 ................. Passed 0.16 sec
test 148
Start 148: test_tautomer_21
148: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "21"
148: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
148: Environment variables:
148: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
148: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
148: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i5x_ua5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i66_g1r.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i66_g2r.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i6a_5i5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i6b_89i.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i6k_ea2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i7d_dur.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i80_g1l.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2i9g_bpi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ica_2ic.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ie0_zid.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ieg_fry.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ieh_moy.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iei_frx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iej_s48.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2igx_a1t.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2igy_a2t.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ihq_lg7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ihu_tp8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ihu_tp9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ihv_gva.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iit_872.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iiv_565.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ikg_bto.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ikh_lit.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iki_388.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ikj_393.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iku_liy.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2il2_lix.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ilp_gb5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ilt_nn1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ima_gb4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2imb_ahl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2in6_839.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2inx_ffp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2inz_ohp.sdf
141/229 Test #147: test_tautomer_20 ................. Passed 0.17 sec
test 149
Start 149: test_tautomer_22
149: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "22"
149: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
149: Environment variables:
149: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
149: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
149: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2io6_330.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iok_iok.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ipf_ffa.sdf
142/229 Test #146: test_tautomer_19 ................. Passed 0.20 sec
test 150
Start 150: test_tautomer_23
150: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "23"
150: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
150: Environment variables:
150: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
150: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
150: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ipo_1ip.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iqd_lpa.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2irv_pgv.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2irw_nn4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2is7_2cl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2isf_pac.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iso_gff.sdf
143/229 Test #148: test_tautomer_21 ................. Passed 0.20 sec
test 151
Start 151: test_tautomer_24
151: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "24"
151: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
151: Environment variables:
151: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
151: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
151: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2isp_ggh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2itm_xul.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ito_ire.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2itq_itq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iu3_203.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iux_nxa.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iuz_d1h.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ivd_acj.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ive_twn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ivi_acw.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ivj_bcv.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ivs_ack.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ivu_zd6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iw6_qq2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iwe_2ih.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iwi_hb1.sdf
61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 8 N
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iws_np4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iwu_np5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2iwx_m1s.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2izk_gll.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2izr_brk.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2izs_brq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2izu_p01.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j08_irf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j14_gni.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j2i_ly4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j2p_sc2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j2u_gsq.sdf
149: test_runner: ./src/tautomer.cpp:233: void OpenBabel::TautomerImpl::PropagationRAII::assignDonor(OpenBabel::OBAtom*): Assertion `m_hydrogenCounter >= 1' failed.
144/229 Test #149: test_tautomer_22 .................Subprocess aborted***Exception: 0.17 sec
test_runner: ./src/tautomer.cpp:233: void OpenBabel::TautomerImpl::PropagationRAII::assignDonor(OpenBabel::OBAtom*): Assertion `m_hydrogenCounter >= 1' failed.
test 152
Start 152: test_tautomer_25
152: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "25"
152: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
152: Environment variables:
152: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
152: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
152: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j34_gs6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j38_gs5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j3k_hne.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j3q_tfl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j47_gdv.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j4a_oef.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j4g_nb1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j4i_gsj.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j4z_626.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j51_dki.sdf
145/229 Test #151: test_tautomer_24 ................. Passed 0.16 sec
test 153
Start 153: test_tautomer_26
153: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "26"
153: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
153: Environment variables:
153: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
153: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
153: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j5v_pca.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j5v_rgp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j62_gsz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j6m_aee.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j75_noy.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j7c_ide.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j7d_gi1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j7e_gi2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j7f_gi3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j7g_gi4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j7h_azf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j7t_274.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j7y_e3o.sdf
146/229 Test #150: test_tautomer_23 ................. Passed 0.23 sec
test 154
Start 154: test_tautomer_27
154: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "27"
154: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
154: Environment variables:
154: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
154: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
154: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j94_g15.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j95_gsx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j9f_thv.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2j9y_foo.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jai_cir.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jaj_d20.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jam_j60.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jau_po4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jav_5z5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jaw_bvp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jb4_a14.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jb8_hkv.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jbt_4hp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jc0_699.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jc1_698.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jc6_qpp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jcs_ttp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jcv_ndp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jdr_l20.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jed_lg8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jev_nhq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jew_720.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jey_hlo.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jf4_vdm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jff_lk2.sdf
147/229 Test #152: test_tautomer_25 ................. Passed 0.18 sec
test 155
Start 155: test_tautomer_28
155: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tautomertest" "28"
155: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
155: Environment variables:
155: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
155: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
155: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jfh_lk1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jfz_003.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jg0_ttz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jg3_ba2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jgi_ae3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jhg_ibo.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ji6_oxk.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ji7_oxt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ji8_fyn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ji9_tpw.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jid_gvb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jiw_beu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jj3_jj3.sdf
148/229 Test #153: test_tautomer_26 ................. Passed 0.19 sec
test 156
Start 156: test_tetrahedral_1
156: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tetrahedraltest" "1"
156: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
156: Environment variables:
156: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
156: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
156: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jjg_l18.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jjk_r15.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jjo_ey5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jjp_kln.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jk7_bi6.sdf
154: test_runner: ./src/tautomer.cpp:233: void OpenBabel::TautomerImpl::PropagationRAII::assignDonor(OpenBabel::OBAtom*): Assertion `m_hydrogenCounter >= 1' failed.
149/229 Test #154: test_tautomer_27 .................Subprocess aborted***Exception: 0.18 sec
test_runner: ./src/tautomer.cpp:233: void OpenBabel::TautomerImpl::PropagationRAII::assignDonor(OpenBabel::OBAtom*): Assertion `m_hydrogenCounter >= 1' failed.
test 157
Start 157: test_tetrahedral_2
157: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tetrahedraltest" "2"
157: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
157: Environment variables:
157: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
157: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
157: Test timeout computed to be: 1500
150/229 Test #156: test_tetrahedral_1 ............... Passed 0.05 sec
test 158
Start 158: test_tetrahedral_3
158: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tetrahedraltest" "3"
158: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
158: Environment variables:
158: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
158: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
158: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jkh_bi7.sdf
61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 6 N
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jkl_brx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jkm_bii.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jko_bij.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jkq_vg8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jld_ag1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jle_i15.sdf
157: ==============================
157: *** Open Babel Error in SetConfig
157: OBTetrahedralStereo::SetConfig : center atom id is invalid.
157: ==============================
157: *** Open Babel Error in SetConfig
157: OBTetrahedralStereo::SetConfig : from/towards atom id is invalid.
157: ==============================
157: *** Open Babel Error in SetConfig
157: OBTetrahedralStereo::SetConfig : found 0 reference ids, should be 3.
151/229 Test #157: test_tetrahedral_2 ............... Passed 0.04 sec
test 159
Start 159: test_tetrahedral_4
159: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tetrahedraltest" "4"
159: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
159: Environment variables:
159: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
159: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
159: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ki5_ac2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2lig_phn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2mas_pir.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2mbr_epu.sdf
152/229 Test #158: test_tetrahedral_3 ............... Passed 0.04 sec
test 160
Start 160: test_tetrahedral_5
160: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tetrahedraltest" "5"
160: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
160: Environment variables:
160: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
160: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
160: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nm2_neu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nm3_mpu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nmt_mim.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nmv_nml.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nmx_m25.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nn1_m28.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nn7_m29.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nni_mtk.sdf
153/229 Test #155: test_tautomer_28 ................. Passed 0.17 sec
test 161
Start 161: test_tetranonplanar_1
161: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tetranonplanartest" "1"
161: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
161: Environment variables:
161: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
161: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
161: Test timeout computed to be: 1500
154/229 Test #159: test_tetrahedral_4 ............... Passed 0.06 sec
test 162
Start 162: test_tetraplanar_1
162: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "tetraplanartest" "1"
162: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
162: Environment variables:
162: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
162: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
162: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nnj_225.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nnl_erd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2no3_859.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2no6_etv.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2no7_ldc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2no9_ltt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2noa_3tc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2np6_nea.sdf
160: ==============================
160: *** Open Babel Error in ToConfig
160: OBTetraNonPlanarStereo::ToConfig : Invalid from in ConfigType struct.
155/229 Test #160: test_tetrahedral_5 ............... Passed 0.06 sec
test 163
Start 163: test_uniqueid_1
163: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "uniqueidtest" "1"
163: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
163: Environment variables:
163: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
163: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
163: Test timeout computed to be: 1500
156/229 Test #161: test_tetranonplanar_1 ............ Passed 0.05 sec
test 164
Start 164: test_uniqueid_2
164: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "uniqueidtest" "2"
164: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
164: Environment variables:
164: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
164: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
164: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2np8_cc3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2npa_mmb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2npf_mou.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nq6_hm4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nq7_hm5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nr9_pqe.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nru_t12.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nsd_4pi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nt7_902.sdf
157/229 Test #162: test_tetraplanar_1 ............... Passed 0.05 sec
test 165
Start 165: test_maereader_1
165: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "maereadertest" "1"
165: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
165: Environment variables:
165: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
165: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
165: Test timeout computed to be: 1500
158/229 Test #163: test_uniqueid_1 .................. Passed 0.05 sec
test 166
Start 166: test_maereader_2
166: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "maereadertest" "2"
166: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
166: Environment variables:
166: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
166: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
166: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nta_521.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ntj_p1h.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nuv_2tn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nv7_555.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nvc_ita.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nvd_itb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nw4_8nh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nww_tb1.sdf
159/229 Test #164: test_uniqueid_2 .................. Passed 0.06 sec
test 167
Start 167: test_aromatest_1
167: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "aromatest" "1"
167: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
167: Environment variables:
167: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
167: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
167: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nx3_1nt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2nz5_226.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o0e_s3p.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o0u_c0m.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o0z_eps.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o2c_g6q.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o2u_738.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o3q_cxr.sdf
167:
167: # Testing aromaticity perception...
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o3t_cgr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o3u_ngd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o3z_ai7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o4j_vd4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o4r_vd5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o51_fru.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o5d_vr1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o5k_hbm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o65_myf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o7n_2o7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o7o_dxt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2o8h_227.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oae_ail.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oat_pfm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oaz_i96.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2obd_pcw.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2obj_vrv.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oc2_rx3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oci_tyc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oem_1ae.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2of2_547.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2of4_979.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2of8_bni.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2off_off.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ofu_1n9.sdf
160/229 Test #165: test_maereader_1 ................. Passed 0.17 sec
test 168
Start 168: test_atom_1
168: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "atom" "1"
168: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
168: Environment variables:
168: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
168: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
168: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ofv_242.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2og8_1n8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ogy_c2f.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ogz_u1n.sdf
161/229 Test #166: test_maereader_2 ................. Passed 0.17 sec
test 169
Start 169: test_atom_2
169: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "atom" "2"
169: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
169: Environment variables:
169: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
169: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
169: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oh0_2py.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oh4_gig.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oi0_283.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oiq_sti.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oj9_bmi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ojf_4py.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ojg_19a.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ojj_82a.sdf
167: ok 1
167: ok 2
167: ok 3
167: ok 4
167: ok 5
167: ok 6
167: ok 7
167: ok 8
167: ok 9
167: ok 10
167: ok 11
167: ok 12
167: ok 13
167: ok 14
167: ok 15
167: ok 16
167: ok 17
167: ok 18
167: ok 19
167: ok 20
167: ok 21
167: ok 22
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167: ok 24
167: ok 25
167: ok 26
167: ok 27
167: ok 28
167: ok 29
167: ok 30
167: ok 31
167: ok 32
167: ok 33
167: ok 34
167: ok 35
167: ok 36
167: ok 37
167: ok 38
167: ok 39
167: ok 40
167: ok 41
167: ok 42
167: ok 43
167: ok 44
167: ok 45
167: ok 46
167: ok 47
167: ok 48
167: ok 49
167: ok 50
167: ok 51
167: ok 52
167: ok 53
167: ok 54
167: ok 55
167: ok 56
167: ok 57
167: ok 58
167: ok 59
167: ok 60
167: ok 61
167: ok 62
167: ok 63
167: ok 64
167: ok 65
167: ok 66
167: ok 67
167: ok 68
167: ok 69
167: ok 70
167: ok 71
167: ok 72
167: ok 73
167: ok 74
167: ok 75
167: ok 76
167: ok 77
167: ok 78
167: ok 79
167: ok 80
167: ok 81
167: ok 82
167: ok 83
167: ok 84
167: ok 85
167: ok 86
167: ok 87
167: ok 88
167: ok 89
167: ok 90
167: ok 91
167: ok 92
167: ok 93
167: ok 94
167: ok 95
167: ok 96
167: ok 97
167: ok 98
167: ok 99
167: ok 100
167: ok 101
167: ok 102
167: ok 103
167: ok 104
167: ok 105
167: ok 106
167: ok 107
167: ok 108
167: ok 109
167: ok 110
167: ok 111
167: ok 112
167: ok 113
167: ok 114
167: ok 115
167: ok 116
167: ok 117
167: ok 118
167: ok 119
167: ok 120
167: ok 121
167: ok 122
167: ok 123
167: ok 124
167: ok 125
167: ok 126
167: ok 127
167: ok 128
167: ok 129
167: ok 130
167: ok 131
167: ok 132
167: ok 133
167: ok 134
167: ok 135
167: ok 136
167: ok 137
167: ok 138
167: ok 139
167: ok 140
167: ok 141
167: ok 142
167: ok 143
167: ok 144
167: ok 145
167: ok 146
167: ok 147
167: ok 148
167: ok 149
167: ok 150
167: ok 151
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167: ok 153
167: ok 154
167: ok 155
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167: ok 157
167: ok 158
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167: ok 160
167: ok 161
167: ok 162
167: ok 163
167: ok 164
167: ok 165
167: ok 166
167: ok 167
167: ok 168
167: ok 169
167: ok 170
167: ok 171
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167: ok 173
167: ok 174
167: ok 175
167: ok 176
167: ok 177
167: ok 178
167: ok 179
167: ok 180
167: ok 181
167: ok 182
167: ok 183
167: ok 184
167: ok 185
167: ok 186
167: ok 187
167: ok 188
167: ok 189
167: ok 190
167: ok 191
167: ok 192
167: ok 193
167: ok 194
167: ok 195
167: ok 196
167: ok 197
167: ok 198
167: ok 199
167: ok 200
167: ok 201
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167: ok 204
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167: ok 206
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167: ok 209
167: ok 210
167: ok 211
167: ok 212
167: ok 213
167: ok 214
167: ok 215
167: ok 216
167: ok 217
167: ok 218
167: ok 219
167: ok 220
167: ok 221
167: ok 222
167: ok 223
167: ok 224
167: ok 225
167: ok 226
167: ok 227
167: ok 228
167: ok 229
167: ok 230
167: ok 231
167: ok 232
167: ok 233
167: ok 234
167: ok 235
167: ok 236
167: ok 237
167: ok 238
167: ok 239
167: ok 240
167: ok 241
167: ok 242
167: ok 243
167: ok 244
167: ok 245
167: ok 246
167: ok 247
167: ok 248
167: ok 249
167: ok 250
167: ok 251
167: ok 252
167: ok 253
167: ok 254
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167: ok 257
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167: ok 259
167: ok 260
167: ok 261
167: ok 262
167: ok 263
167: ok 264
167: ok 265
167: ok 266
167: ok 267
167: ok 268
167: ok 269
167: ok 270
167: ok 271
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167: ok 273
167: ok 274
167: ok 275
167: ok 276
167: ok 277
167: ok 278
167: ok 279
167: ok 280
167: ok 281
167: ok 282
167: ok 283
167: ok 284
167: ok 285
167: ok 286
167: ok 287
167: ok 288
167: ok 289
167: ok 290
167: ok 291
167: ok 292
167: ok 293
167: ok 294
167: ok 295
167: ok 296
167: ok 297
167: ok 298
167: ok 299
167: ok 300
167: ok 301
167: ok 302
167: ok 303
167: ok 304
167: ok 305
167: ok 306
167: ok 307
167: ok 308
167: ok 309
167: ok 310
167: ok 311
167: ok 312
167: ok 313
167: ok 314
167: ok 315
167: ok 316
167: ok 317
167: ok 318
167: ok 319
167: ok 320
167: ok 321
167: ok 322
167: ok 323
167: ok 324
167: ok 325
167: ok 326
167: ok 327
167: ok 328
167: ok 329
167: ok 330
167: ok 331
167: ok 332
167: ok 333
167: ok 334
167: ok 335
167: ok 336
167: ok 337
167: ok 338
167: ok 339
167: ok 340
167: ok 341
167: ok 342
167: ok 343
167: ok 344
167: ok 345
167: ok 346
167: ok 347
167: ok 348
167: ok 349
167: ok 350
167: ok 351
167: ok 352
167: ok 353
167: ok 354
167: ok 355
167: ok 356
167: ok 357
167: ok 358
167: ok 359
167: ok 360
167: ok 361
167: ok 362
167: ok 363
167: ok 364
167: ok 365
167: ok 366
167: ok 367
167: ok 368
167: ok 369
167: ok 370
167: ok 371
167: ok 372
167: ok 373
167: ok 374
167: ok 375
167: ok 376
167: ok 377
167: ok 378
167: ok 379
167: ok 380
167: ok 381
167: ok 382
167: ok 383
167: ok 384
167: ok 385
167: ok 386
167: ok 387
167: ok 388
167: ok 389
167: ok 390
167: ok 391
167: ok 392
167: ok 393
167: ok 394
167: ok 395
167: ok 396
167: ok 397
167: ok 398
167: ok 399
167: ok 400
167: ok 401
167: ok 402
167: ok 403
167: ok 404
167: ok 405
167: ok 406
167: ok 407
167: ok 408
167: ok 409
167: ok 410
167: ok 411
167: ok 412
167: ok 413
167: ok 414
167: ok 415
167: ok 416
167: ok 417
167: ok 418
167: ok 419
167: ok 420
167: ok 421
167: ok 422
167: ok 423
167: ok 424
167: ok 425
167: ok 426
167: ok 427
167: ok 428
167: ok 429
167: ok 430
167: ok 431
167: ok 432
167: ok 433
167: ok 434
167: ok 435
167: ok 436
167: ok 437
167: ok 438
167: ok 439
167: ok 440
167: ok 441
167: ok 442
167: ok 443
167: ok 444
167: ok 445
167: ok 446
167: ok 447
167: ok 448
167: ok 449
167: ok 450
167: ok 451
167: ok 452
167: ok 453
167: ok 454
167: ok 455
167: ok 456
167: ok 457
167: ok 458
167: ok 459
167: ok 460
167: ok 461
167: ok 462
167: ok 463
167: ok 464
167: ok 465
167: ok 466
167: ok 467
167: ok 468
167: ok 469
167: ok 470
167: ok 471
167: ok 472
167: ok 473
167: ok 474
167: ok 475
167: ok 476
167: ok 477
167: ok 478
167: ok 479
167: ok 480
167: ok 481
167: ok 482
167: ok 483
167: ok 484
167: ok 485
167: ok 486
167: ok 487
167: ok 488
167: ok 489
167: ok 490
167: ok 491
167: ok 492
167: ok 493
167: ok 494
167: ok 495
167: ok 496
167: ok 497
167: ok 498
167: ok 499
167: ok 500
167: ok 501
167: ok 502
167: ok 503
167: ok 504
167: ok 505
167: ok 506
167: ok 507
167: ok 508
167: ok 509
167: ok 510
167: ok 511
167: ok 512
167: ok 513
167: ok 514
167: ok 515
167: ok 516
167: ok 517
167: ok 518
167: ok 519
167: ok 520
167: ok 521
167: ok 522
167: ok 523
167: ok 524
167: ok 525
167: ok 526
167: ok 527
167: ok 528
167: ok 529
167: ok 530
167: ok 531
167: ok 532
167: ok 533
167: ok 534
167: ok 535
167: ok 536
167: ok 537
167: ok 538
167: ok 539
167: ok 540
167: ok 541
167: ok 542
167: ok 543
167: ok 544
167: ok 545
167: ok 546
167: ok 547
167: ok 548
167: ok 549
167: ok 550
167: ok 551
167: ok 552
167: ok 553
167: ok 554
167: ok 555
167: ok 556
167: ok 557
167: ok 558
167: ok 559
167: ok 560
167: ok 561
167: ok 562
167: ok 563
167: ok 564
167: ok 565
167: ok 566
167: ok 567
167: ok 568
167: ok 569
167: ok 570
167: ok 571
167: ok 572
167: ok 573
167: ok 574
167: ok 575
167: ok 576
167: ok 577
167: ok 578
167: ok 579
167: ok 580
167: ok 581
167: ok 582
167: ok 583
167: ok 584
167: ok 585
167: ok 586
167: ok 587
167: ok 588
167: ok 589
167: ok 590
167: ok 591
167: ok 592
167: ok 593
167: ok 594
167: ok 595
167: ok 596
167: ok 597
167: ok 598
167: ok 599
167: ok 600
167: ok 601
167: ok 602
167: ok 603
167: ok 604
167: ok 605
167: ok 606
167: ok 607
167: ok 608
167: ok 609
167: ok 610
167: ok 611
167: ok 612
167: ok 613
167: ok 614
167: ok 615
167: ok 616
167: ok 617
167: ok 618
167: ok 619
167: ok 620
167: ok 621
167: ok 622
167: ok 623
167: ok 624
167: ok 625
167: ok 626
167: ok 627
167: ok 628
167: ok 629
167: ok 630
167: ok 631
167: ok 632
167: ok 633
167: ok 634
167: ok 635
167: ok 636
167: ok 637
167: ok 638
167: ok 639
167: ok 640
167: ok 641
167: ok 642
167: ok 643
167: ok 644
167: ok 645
167: ok 646
167: ok 647
167: ok 648
167: ok 649
167: ok 650
167: ok 651
167: ok 652
167: ok 653
167: ok 654
167: ok 655
167: ok 656
167: ok 657
167: ok 658
167: ok 659
167: ok 660
167: ok 661
167: ok 662
167: ok 663
167: ok 664
167: ok 665
167: ok 666
167: ok 667
167: ok 668
167: ok 669
167: ok 670
167: ok 671
167: ok 672
167: ok 673
167: ok 674
167: ok 675
167: ok 676
167: ok 677
167: ok 678
167: ok 679
167: ok 680
167: ok 681
167: ok 682
167: ok 683
167: ok 684
167: ok 685
167: ok 686
167: ok 687
167: ok 688
167: ok 689
167: ok 690
167: ok 691
167: ok 692
167: ok 693
167: ok 694
167: ok 695
167: ok 696
167: ok 697
167: ok 698
167: ok 699
167: ok 700
167: ok 701
167: ok 702
167: ok 703
167: ok 704
167: ok 705
167: ok 706
167: ok 707
167: ok 708
167: ok 709
167: ok 710
168: # Unit tests for OBAtom
169: # Unit tests for OBAtom
169: 0
169: 4294967295
169: ok 3
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ok1_33a.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ole_kr2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2olh_cbi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2om9_aja.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2onb_7pa.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2onc_sy1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ony_tmj.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ooh_ox3.sdf
162/229 Test #167: test_aromatest_1 ................. Passed 0.25 sec
test 170
Start 170: test_atom_3
170: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "atom" "3"
170: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
170: Environment variables:
170: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
170: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
170: Test timeout computed to be: 1500
163/229 Test #168: test_atom_1 ...................... Passed 0.14 sec
test 171
Start 171: test_atom_4
171: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "atom" "4"
171: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
171: Environment variables:
171: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
171: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
171: Test timeout computed to be: 1500
164/229 Test #169: test_atom_2 ...................... Passed 0.14 sec
test 172
Start 172: test_bond_1
172: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "bond" "1"
172: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
172: Environment variables:
172: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
172: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
172: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oow_ox4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ooz_ox5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2op9_wr1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2opa_fhc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2opb_f21.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oph_277.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2opm_ni9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2opn_suf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2opp_hbq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2opy_co9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oqv_ma9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2or4_qus.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2orj_bm3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oro_228.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2orp_r86.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2orq_msr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2orr_333.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ors_391.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ort_342.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2osc_muh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ot1_n3p.sdf
170: # Unit tests for OBAtom
170: 0
170: 255
170: 200
170: 44
170: ok 4
165/229 Test #170: test_atom_3 ...................... Passed 0.07 sec
test 173
Start 173: test_cansmi_1
173: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cansmi" "1"
173: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
173: Environment variables:
173: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
173: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
173: Test timeout computed to be: 1500
171: # Unit tests for OBAtom
171: ok 5
171: ok 6
166/229 Test #171: test_atom_4 ...................... Passed 0.07 sec
test 174
Start 174: test_charge_mmff94_1
174: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "charge_mmff94" "1"
174: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
174: Environment variables:
174: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
174: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
174: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ouz_c3d.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ov4_aqp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ovv_pfh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ovy_pfj.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ow3_bim.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ow6_nk1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ow7_nk2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ow9_sp6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oxd_k32.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oxx_k22.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oxy_k17.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oye_im8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oyf_iac.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oyq_n5p.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oyu_ims.sdf
172: # Unit tests for OBBond
172: ok 3
167/229 Test #172: test_bond_1 ...................... Passed 0.07 sec
test 175
Start 175: test_charge_gasteiger_1
175: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "charge_gasteiger" "1"
175: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
175: Environment variables:
175: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
175: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
175: Test timeout computed to be: 1500
173:
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oz0_pyr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2oz7_ca4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ozr_gg1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p15_ezt.sdf
174: # Testing MMFF94 Charge Model...
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p16_gg2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p1n_cfa.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p1s_gfg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p1t_3tn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p1u_4tn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p1v_5tn.sdf
175: # Testing GASTEIGER Charge Model...
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p2h_994.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p2i_608.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p33_j07.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p37_m13.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p3l_g3a.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p3o_gta.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p3q_gp3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p3t_993.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p3u_663.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p41_g1g.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p4i_mr9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p4y_c03.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p53_nng.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p54_735.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p55_mra.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p59_gg4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p6f_gn8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p6g_3lp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p71_ihd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p7a_43m.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p7t_1em.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p8b_nsk.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p8o_bva.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p8s_417.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p93_me1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p94_me4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p95_me5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p98_ye7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2p9a_ye6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2paf_npf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pax_4an.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pbw_doq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pd3_tcl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pd4_dcn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pdh_47d.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pe0_39z.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pe1_517.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pe2_464.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pe5_145.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2per_mnb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pfg_ddd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pfh_ldt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pg2_k01.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pga_anu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pgl_n1c.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ph8_35a.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2phb_230.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pid_ysa.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pin_leg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pio_2mi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pit_4hy.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2piy_528.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2piz_606.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pj0_922.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pj1_578.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pj2_864.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pj3_86a.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pj4_414.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pj5_11b.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pj6_059.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pj7_235.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pj8_17a.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pj9_281.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pja_33z.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pjb_983.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pjc_343.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pjl_047.sdf
173: # Testing Canonical SMILES Generation ...
173: ok 1 # number of heavy atoms match
173: ok 2 # number of heavy atoms match
173: ok 3 # number of heavy atoms match
173: ok 4 # number of heavy atoms match
173: ok 5 # number of heavy atoms match
173: ok 6 # number of heavy atoms match
173: ok 7 # number of heavy atoms match
173: ok 8 # number of heavy atoms match
173: ok 9 # number of heavy atoms match
173: ok 10 # number of heavy atoms match
173: ok 11 # number of heavy atoms match
173: ok 12 # number of heavy atoms match
173: ok 13 # number of heavy atoms match
173: ok 14 # number of heavy atoms match
173: ok 15 # number of heavy atoms match
173: ok 16 # number of heavy atoms match
173: ok 17 # number of heavy atoms match
173: ok 18 # number of heavy atoms match
173: ok 19 # number of heavy atoms match
173: ok 20 # number of heavy atoms match
173: ok 21 # number of heavy atoms match
173: ok 22 # number of heavy atoms match
173: ok 23 # number of heavy atoms match
173: ok 24 # number of heavy atoms match
173: ok 25 # number of heavy atoms match
173: ok 26 # number of heavy atoms match
173: ok 27 # number of heavy atoms match
173: ok 28 # number of heavy atoms match
173: ok 29 # number of heavy atoms match
173: ok 30 # number of heavy atoms match
173: ok 31 # number of heavy atoms match
173: ok 32 # number of heavy atoms match
173: ok 33 # number of heavy atoms match
173: ok 34 # number of heavy atoms match
173: ok 35 # number of heavy atoms match
173: ok 36 # number of heavy atoms match
173: ok 37 # number of heavy atoms match
173: ok 38 # number of heavy atoms match
173: ok 39 # number of heavy atoms match
173: ok 40 # number of heavy atoms match
173: ok 41 # number of heavy atoms match
173: ok 42 # number of heavy atoms match
173: ok 43 # number of heavy atoms match
173: ok 44 # number of heavy atoms match
173: ok 45 # number of heavy atoms match
173: ok 46 # number of heavy atoms match
173: ok 47 # number of heavy atoms match
173: ok 48 # number of heavy atoms match
173: ok 49 # number of heavy atoms match
173: ok 50 # number of heavy atoms match
173: ok 51 # number of heavy atoms match
173: ok 52 # number of heavy atoms match
173: ok 53 # number of heavy atoms match
173: ok 54 # number of heavy atoms match
173: ok 55 # number of heavy atoms match
173: ok 56 # number of heavy atoms match
173: ok 57 # number of heavy atoms match
173: ok 58 # number of heavy atoms match
173: ok 59 # number of heavy atoms match
173: ok 60 # number of heavy atoms match
173: ok 61 # number of heavy atoms match
173: ok 62 # number of heavy atoms match
173: ok 63 # number of heavy atoms match
173: ok 64 # number of heavy atoms match
173: ok 65 # number of heavy atoms match
173: ok 66 # number of heavy atoms match
173: ok 67 # number of heavy atoms match
173: ok 68 # number of heavy atoms match
173: ok 69 # number of heavy atoms match
173: ok 70 # number of heavy atoms match
173: ok 71 # number of heavy atoms match
173: ok 72 # number of heavy atoms match
173: ok 73 # number of heavy atoms match
173: ok 74 # number of heavy atoms match
173: ok 75 # number of heavy atoms match
173: ok 76 # number of heavy atoms match
173: ok 77 # number of heavy atoms match
173: ok 78 # number of heavy atoms match
173: ok 79 # number of heavy atoms match
173: ok 80 # number of heavy atoms match
173: ok 81 # number of heavy atoms match
173: ok 82 # number of heavy atoms match
173: ok 83 # number of heavy atoms match
173: ok 84 # number of heavy atoms match
173: ok 85 # number of heavy atoms match
173: ok 86 # number of heavy atoms match
173: ok 87 # number of heavy atoms match
173: ok 88 # number of heavy atoms match
173: ok 89 # number of heavy atoms match
173: ok 90 # number of heavy atoms match
173: ok 91 # number of heavy atoms match
173: ok 92 # number of heavy atoms match
173: ok 93 # number of heavy atoms match
173: ok 94 # number of heavy atoms match
173: ok 95 # number of heavy atoms match
173: ok 96 # number of heavy atoms match
173: ok 97 # number of heavy atoms match
173: ok 98 # number of heavy atoms match
173: ok 99 # number of heavy atoms match
173: ok 100 # number of heavy atoms match
173: ok 101 # number of heavy atoms match
173: ok 102 # number of heavy atoms match
173: ok 103 # number of heavy atoms match
173: ok 104 # number of heavy atoms match
173: ok 105 # number of heavy atoms match
173: ok 106 # number of heavy atoms match
173: ok 107 # number of heavy atoms match
173: ok 108 # number of heavy atoms match
173: ok 109 # number of heavy atoms match
173: ok 110 # number of heavy atoms match
173: ok 111 # number of heavy atoms match
173: ok 112 # number of heavy atoms match
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pjt_347.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pnc_clu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pnr_red.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pnu_enm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pp1_llh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pp3_lgt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pq9_gg9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pqz_g0g.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pr2_dg1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2prh_238.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2prl_ddq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2prl_r2c.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ps1_oro.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2psj_cei.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2psu_muu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2psv_muv.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pu2_dk2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2puj_hpz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pun_sr1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2put_f6r.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2puv_m6r.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2puz_nig.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pvh_p19.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pvj_p44.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pvk_p45.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pvl_p55.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pvm_p29.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pvn_p63.sdf
175: ok 1 # dipole
175: ok 2 # charge
175: ok 3 # charge
175: ok 4 # charge
175: ok 5 # charge
175: ok 6 # charge
175: ok 7 # charge
175: ok 8 # charge
175: ok 9 # charge
175: ok 10 # charge
175: ok 11 # charge
175: ok 12 # charge
175: ok 13 # charge
175: ok 14 # charge
175: ok 15 # charge
175: ok 16 # charge
175: ok 17 # charge
175: ok 18 # charge
175: ok 19 # charge
175: ok 20 # charge
175: ok 21 # charge
175: ok 22 # charge
175: ok 23 # charge
175: ok 24 # charge
175: ok 25 # charge
175: ok 26 # charge
175: ok 27 # charge
175: ok 28 # charge
175: ok 29 # charge
175: ok 30 # charge
175: ok 31 # charge
175: ok 32 # charge
175: ok 33 # charge
175: ok 34 # charge
175: ok 35 # charge
175: ok 36 # charge
175: ok 37 # charge
175: ok 38 # charge
175: ok 39 # charge
175: ok 40 # charge
175: ok 41 # dipole
175: ok 42 # charge
175: ok 43 # charge
175: ok 44 # charge
175: ok 45 # charge
175: ok 46 # charge
175: ok 47 # charge
175: ok 48 # charge
175: ok 49 # dipole
175: ok 50 # charge
175: ok 51 # charge
175: ok 52 # charge
175: ok 53 # charge
175: ok 54 # charge
175: ok 55 # charge
175: ok 56 # charge
175: ok 57 # charge
175: ok 58 # charge
175: ok 59 # dipole
175: ok 60 # charge
175: ok 61 # charge
175: ok 62 # charge
175: ok 63 # charge
175: ok 64 # charge
175: ok 65 # charge
175: ok 66 # charge
175: ok 67 # charge
175: ok 68 # dipole
175: ok 69 # charge
175: ok 70 # charge
175: ok 71 # charge
175: ok 72 # charge
175: ok 73 # charge
175: ok 74 # charge
175: ok 75 # charge
175: ok 76 # charge
175: ok 77 # charge
175: ok 78 # charge
175: ok 79 # charge
175: ok 80 # charge
175: ok 81 # charge
175: ok 82 # dipole
175: ok 83 # charge
175: ok 84 # charge
175: ok 85 # charge
175: ok 86 # charge
175: ok 87 # charge
175: ok 88 # charge
175: ok 89 # charge
175: ok 90 # charge
175: ok 91 # charge
175: ok 92 # charge
175: ok 93 # charge
175: ok 94 # charge
175: ok 95 # charge
175: ok 96 # dipole
175: ok 97 # charge
175: ok 98 # charge
175: ok 99 # charge
175: ok 100 # charge
175: ok 101 # charge
175: ok 102 # charge
175: ok 103 # charge
175: ok 104 # charge
175: ok 105 # charge
175: ok 106 # charge
175: ok 107 # charge
175: ok 108 # charge
175: ok 109 # charge
175: ok 110 # charge
175: ok 111 # charge
175: ok 112 # charge
175: ok 113 # charge
175: ok 114 # charge
175: ok 115 # charge
175: ok 116 # charge
175: ok 117 # charge
175: ok 118 # charge
175: ok 119 # charge
175: ok 120 # charge
175: ok 121 # charge
175: ok 122 # charge
175: ok 123 # charge
175: ok 124 # charge
175: ok 125 # charge
175: ok 126 # charge
175: ok 127 # charge
175: ok 128 # charge
175: ok 129 # charge
175: ok 130 # charge
175: ok 131 # charge
175: ok 132 # charge
175: ok 133 # charge
175: ok 134 # charge
175: ok 135 # charge
175: ok 136 # charge
175: ok 137 # charge
175: ok 138 # charge
175: ok 139 # charge
175: ok 140 # charge
175: ok 141 # charge
175: ok 142 # charge
175: ok 143 # charge
175: ok 144 # charge
175: ok 145 # charge
175: ok 146 # charge
175: ok 147 # charge
175: ok 148 # charge
175: ok 149 # charge
175: ok 150 # charge
175: ok 151 # charge
175: ok 152 # charge
175: ok 153 # charge
175: ok 154 # charge
175: ok 155 # charge
175: ok 156 # charge
175: ok 157 # charge
175: ok 158 # charge
175: ok 159 # charge
175: ok 160 # charge
175: ok 161 # charge
175: ok 162 # dipole
175: ok 163 # charge
175: ok 164 # charge
175: ok 165 # charge
175: ok 166 # charge
175: ok 167 # charge
175: ok 168 # charge
175: ok 169 # charge
175: ok 170 # charge
175: ok 171 # charge
175: ok 172 # charge
175: ok 173 # charge
175: ok 174 # charge
175: ok 175 # charge
175: ok 176 # charge
175: ok 177 # charge
175: ok 178 # charge
175: ok 179 # charge
175: ok 180 # charge
175: ok 181 # charge
175: ok 182 # charge
175: ok 183 # charge
175: ok 184 # charge
175: ok 185 # charge
175: ok 186 # charge
175: ok 187 # dipole
175: ok 188 # charge
175: ok 189 # charge
175: ok 190 # charge
175: ok 191 # charge
175: ok 192 # charge
175: ok 193 # charge
175: ok 194 # charge
175: ok 195 # charge
175: ok 196 # charge
175: ok 197 # charge
175: ok 198 # charge
175: ok 199 # charge
175: ok 200 # charge
175: ok 201 # charge
175: ok 202 # charge
175: ok 203 # charge
175: ok 204 # charge
175: ok 205 # charge
175: ok 206 # charge
175: ok 207 # charge
175: ok 208 # charge
175: ok 209 # charge
175: ok 210 # charge
175: ok 211 # charge
175: ok 212 # charge
175: ok 213 # charge
175: ok 214 # charge
175: ok 215 # charge
175: ok 216 # charge
175: ok 217 # charge
175: ok 218 # charge
175: ok 219 # charge
175: ok 220 # charge
175: ok 221 # charge
175: ok 222 # charge
175: ok 223 # charge
175: ok 224 # charge
175: ok 225 # charge
175: ok 226 # charge
175: ok 227 # charge
175: ok 228 # charge
175: ok 229 # charge
175: ok 230 # charge
175: ok 231 # charge
175: ok 232 # charge
175: ok 233 # charge
175: ok 234 # charge
175: ok 235 # charge
175: ok 236 # charge
175: ok 237 # charge
175: ok 238 # charge
175: ok 239 # charge
175: ok 240 # charge
175: ok 241 # charge
175: ok 242 # charge
175: ok 243 # charge
175: ok 244 # charge
175: ok 245 # charge
175: ok 246 # charge
175: ok 247 # charge
175: ok 248 # dipole
175: ok 249 # charge
175: ok 250 # charge
175: ok 251 # charge
175: ok 252 # charge
175: ok 253 # charge
175: ok 254 # charge
175: ok 255 # charge
175: ok 256 # charge
175: ok 257 # charge
175: ok 258 # charge
175: ok 259 # charge
175: ok 260 # charge
175: ok 261 # charge
175: ok 262 # charge
175: ok 263 # charge
175: ok 264 # charge
175: ok 265 # charge
175: ok 266 # charge
175: ok 267 # charge
175: ok 268 # charge
175: ok 269 # charge
175: ok 270 # charge
175: ok 271 # charge
175: ok 272 # charge
175: ok 273 # dipole
175: ok 274 # charge
175: ok 275 # charge
175: ok 276 # charge
175: ok 277 # charge
175: ok 278 # charge
175: ok 279 # charge
175: ok 280 # charge
175: ok 281 # charge
175: ok 282 # charge
175: ok 283 # charge
175: ok 284 # charge
175: ok 285 # charge
175: ok 286 # charge
175: ok 287 # charge
175: ok 288 # charge
175: ok 289 # charge
175: ok 290 # charge
175: ok 291 # charge
175: ok 292 # charge
175: ok 293 # charge
175: ok 294 # charge
175: ok 295 # charge
175: ok 296 # charge
175: ok 297 # charge
175: ok 298 # charge
175: ok 299 # charge
175: ok 300 # charge
175: ok 301 # charge
175: ok 302 # charge
175: ok 303 # charge
175: ok 304 # charge
175: ok 305 # charge
175: ok 306 # charge
175: ok 307 # charge
175: ok 308 # charge
175: ok 309 # charge
175: ok 310 # charge
175: ok 311 # charge
175: ok 312 # charge
175: ok 313 # charge
175: ok 314 # charge
175: ok 315 # charge
175: ok 316 # charge
175: ok 317 # charge
175: ok 318 # charge
175: ok 319 # charge
175: ok 320 # charge
175: ok 321 # charge
175: ok 322 # charge
175: ok 323 # charge
175: ok 324 # charge
175: ok 325 # charge
175: ok 326 # charge
175: ok 327 # charge
175: ok 328 # charge
175: ok 329 # charge
175: ok 330 # charge
175: ok 331 # charge
175: ok 332 # charge
175: ok 333 # charge
175: ok 334 # charge
175: ok 335 # charge
175: ok 336 # charge
175: ok 337 # charge
175: ok 338 # charge
175: ok 339 # charge
175: ok 340 # charge
175: ok 341 # charge
175: ok 342 # charge
175: ok 343 # charge
175: ok 344 # charge
175: ok 345 # charge
175: ok 346 # charge
175: ok 347 # charge
175: ok 348 # dipole
175: ok 349 # charge
175: ok 350 # charge
175: ok 351 # charge
175: ok 352 # charge
175: ok 353 # charge
175: ok 354 # charge
175: ok 355 # charge
175: ok 356 # charge
175: ok 357 # charge
175: ok 358 # charge
175: ok 359 # charge
175: ok 360 # charge
175: ok 361 # charge
175: ok 362 # charge
175: ok 363 # charge
175: ok 364 # charge
175: ok 365 # charge
175: ok 366 # charge
175: ok 367 # charge
175: ok 368 # charge
175: ok 369 # charge
175: ok 370 # charge
175: ok 371 # charge
175: ok 372 # charge
175: ok 373 # charge
175: ok 374 # charge
175: ok 375 # charge
175: ok 376 # charge
175: ok 377 # charge
175: ok 378 # charge
175: ok 379 # charge
175: ok 380 # charge
175: ok 381 # charge
175: ok 382 # charge
175: ok 383 # charge
175: ok 384 # charge
175: ok 385 # charge
175: ok 386 # charge
175: ok 387 # charge
175: ok 388 # charge
175: ok 389 # charge
175: ok 390 # charge
175: ok 391 # dipole
175: ok 392 # charge
175: ok 393 # charge
175: ok 394 # charge
175: ok 395 # charge
175: ok 396 # charge
175: ok 397 # charge
175: ok 398 # charge
175: ok 399 # charge
175: ok 400 # charge
175: ok 401 # charge
175: ok 402 # charge
175: ok 403 # charge
175: ok 404 # charge
175: ok 405 # charge
175: ok 406 # charge
175: ok 407 # charge
175: ok 408 # charge
175: ok 409 # charge
175: ok 410 # charge
175: ok 411 # charge
175: ok 412 # charge
175: ok 413 # charge
175: ok 414 # charge
175: ok 415 # charge
175: ok 416 # charge
175: ok 417 # charge
175: ok 418 # charge
175: ok 419 # charge
175: ok 420 # charge
175: ok 421 # charge
175: ok 422 # charge
175: ok 423 # charge
175: ok 424 # charge
175: ok 425 # charge
175: ok 426 # charge
175: ok 427 # charge
175: ok 428 # charge
175: ok 429 # dipole
175: ok 430 # charge
175: ok 431 # charge
175: ok 432 # charge
175: ok 433 # charge
175: ok 434 # charge
175: ok 435 # charge
175: ok 436 # charge
175: ok 437 # charge
175: ok 438 # charge
175: ok 439 # charge
175: ok 440 # charge
175: ok 441 # charge
175: ok 442 # charge
175: ok 443 # charge
175: ok 444 # charge
175: ok 445 # charge
175: ok 446 # charge
175: ok 447 # charge
175: ok 448 # charge
175: ok 449 # charge
175: ok 450 # charge
175: ok 451 # charge
175: ok 452 # charge
175: ok 453 # charge
175: ok 454 # charge
175: ok 455 # charge
175: ok 456 # charge
175: ok 457 # charge
175: ok 458 # charge
175: ok 459 # charge
175: ok 460 # charge
175: ok 461 # charge
175: ok 462 # charge
175: ok 463 # charge
175: ok 464 # charge
175: ok 465 # charge
175: ok 466 # charge
175: ok 467 # charge
175: ok 468 # charge
175: ok 469 # dipole
175: ok 470 # charge
175: ok 471 # charge
175: ok 472 # charge
175: ok 473 # charge
175: ok 474 # charge
175: ok 475 # charge
175: ok 476 # charge
175: ok 477 # charge
175: ok 478 # charge
175: ok 479 # charge
175: ok 480 # charge
175: ok 481 # charge
175: ok 482 # charge
175: ok 483 # charge
175: ok 484 # charge
175: ok 485 # charge
175: ok 486 # charge
175: ok 487 # charge
175: ok 488 # charge
175: ok 489 # charge
175: ok 490 # charge
175: ok 491 # charge
175: ok 492 # charge
175: ok 493 # charge
175: ok 494 # charge
175: ok 495 # charge
175: ok 496 # charge
175: ok 497 # charge
175: ok 498 # charge
175: ok 499 # charge
175: ok 500 # charge
175: ok 501 # charge
175: ok 502 # charge
175: ok 503 # dipole
175: ok 504 # charge
175: ok 505 # charge
175: ok 506 # charge
175: ok 507 # charge
175: ok 508 # charge
175: ok 509 # charge
175: ok 510 # charge
175: ok 511 # charge
175: ok 512 # charge
175: ok 513 # charge
175: ok 514 # charge
175: ok 515 # charge
175: ok 516 # charge
175: ok 517 # charge
175: ok 518 # charge
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pvv_ose.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pvw_g88.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pw0_trc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pwa_b2a.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2px1_rip.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pxh_bp5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pxi_gfh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pyz_au4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pzi_axx.sdf
173: ok 113 # number of heavy atoms match
173: ok 114 # number of heavy atoms match
173: ok 115 # number of heavy atoms match
173: ok 116 # number of heavy atoms match
173: ok 117 # number of heavy atoms match
173: ok 118 # number of heavy atoms match
173: ok 119 # number of heavy atoms match
173: ok 120 # number of heavy atoms match
173: ok 121 # number of heavy atoms match
173: ok 122 # number of heavy atoms match
173: ok 123 # number of heavy atoms match
173: ok 124 # number of heavy atoms match
173: ok 125 # number of heavy atoms match
173: ok 126 # number of heavy atoms match
173: ok 127 # number of heavy atoms match
173: ok 128 # number of heavy atoms match
173: ok 129 # number of heavy atoms match
173: ok 130 # number of heavy atoms match
173: ok 131 # number of heavy atoms match
173: ok 132 # number of heavy atoms match
173: ok 133 # number of heavy atoms match
173: ok 134 # number of heavy atoms match
173: ok 135 # number of heavy atoms match
173: ok 136 # number of heavy atoms match
173: ok 137 # number of heavy atoms match
173: ok 138 # number of heavy atoms match
173: ok 139 # number of heavy atoms match
173: ok 140 # number of heavy atoms match
173: ok 141 # number of heavy atoms match
173: ok 142 # number of heavy atoms match
173: ok 143 # number of heavy atoms match
173: ok 144 # number of heavy atoms match
173: ok 145 # number of heavy atoms match
173: ok 146 # number of heavy atoms match
173: ok 147 # number of heavy atoms match
173: ok 148 # number of heavy atoms match
173: ok 149 # number of heavy atoms match
173: ok 150 # number of heavy atoms match
173: ok 151 # number of heavy atoms match
173: ok 152 # number of heavy atoms match
173: ok 153 # number of heavy atoms match
173: ok 154 # number of heavy atoms match
173: ok 155 # number of heavy atoms match
173: ok 156 # number of heavy atoms match
173: ok 157 # number of heavy atoms match
173: ok 158 # number of heavy atoms match
173: ok 159 # number of heavy atoms match
173: ok 160 # number of heavy atoms match
173: ok 161 # number of heavy atoms match
173: ok 162 # number of heavy atoms match
173: ok 163 # number of heavy atoms match
173: ok 164 # number of heavy atoms match
173: ok 165 # number of heavy atoms match
173: ok 166 # number of heavy atoms match
173: ok 167 # number of heavy atoms match
173: ok 168 # number of heavy atoms match
173: ok 169 # number of heavy atoms match
173: ok 170 # number of heavy atoms match
173: ok 171 # number of heavy atoms match
173: ok 172 # number of heavy atoms match
173: ok 173 # number of heavy atoms match
173: ok 174 # number of heavy atoms match
173: ok 175 # number of heavy atoms match
173: ok 176 # number of heavy atoms match
173: ok 177 # number of heavy atoms match
173: ok 178 # number of heavy atoms match
173: ok 179 # number of heavy atoms match
173: ok 180 # number of heavy atoms match
173: ok 181 # number of heavy atoms match
173: ok 182 # number of heavy atoms match
173: ok 183 # number of heavy atoms match
173: ok 184 # number of heavy atoms match
173: ok 185 # number of heavy atoms match
173: ok 186 # number of heavy atoms match
173: ok 187 # number of heavy atoms match
173: ok 188 # number of heavy atoms match
173: ok 189 # number of heavy atoms match
173: ok 190 # number of heavy atoms match
173: ok 191 # number of heavy atoms match
173: ok 192 # number of heavy atoms match
173: ok 193 # number of heavy atoms match
173: ok 194 # number of heavy atoms match
173: ok 195 # number of heavy atoms match
173: ok 196 # number of heavy atoms match
173: ok 197 # number of heavy atoms match
173: ok 198 # number of heavy atoms match
173: ok 199 # number of heavy atoms match
173: ok 200 # number of heavy atoms match
173: ok 201 # number of heavy atoms match
173: ok 202 # number of heavy atoms match
173: ok 203 # number of heavy atoms match
173: ok 204 # number of heavy atoms match
173: ok 205 # number of heavy atoms match
173: ok 206 # number of heavy atoms match
173: ok 207 # number of heavy atoms match
173: ok 208 # number of heavy atoms match
173: ok 209 # number of heavy atoms match
173: ok 210 # number of heavy atoms match
173: ok 211 # number of heavy atoms match
173: ok 212 # number of heavy atoms match
173: ok 213 # number of heavy atoms match
173: ok 214 # number of heavy atoms match
173: ok 215 # number of heavy atoms match
173: ok 216 # number of heavy atoms match
173: ok 217 # number of heavy atoms match
173: ok 218 # number of heavy atoms match
173: ok 219 # number of heavy atoms match
173: ok 220 # number of heavy atoms match
173: ok 221 # number of heavy atoms match
173: ok 222 # number of heavy atoms match
173: ok 223 # number of heavy atoms match
175: ok 519 # charge
175: ok 520 # charge
175: ok 521 # charge
175: ok 522 # charge
175: ok 523 # charge
175: ok 524 # charge
175: ok 525 # charge
175: ok 526 # charge
175: ok 527 # charge
175: ok 528 # charge
175: ok 529 # charge
175: ok 530 # charge
175: ok 531 # charge
175: ok 532 # charge
175: ok 533 # charge
175: ok 534 # charge
175: ok 535 # dipole
175: ok 536 # charge
175: ok 537 # charge
175: ok 538 # charge
175: ok 539 # charge
175: ok 540 # charge
175: ok 541 # charge
175: ok 542 # charge
175: ok 543 # charge
175: ok 544 # charge
175: ok 545 # charge
175: ok 546 # charge
175: ok 547 # charge
175: ok 548 # charge
175: ok 549 # charge
175: ok 550 # charge
175: ok 551 # charge
175: ok 552 # charge
175: ok 553 # charge
175: ok 554 # charge
175: ok 555 # charge
175: ok 556 # charge
175: ok 557 # charge
175: ok 558 # charge
175: ok 559 # charge
175: ok 560 # charge
175: ok 561 # charge
175: ok 562 # charge
175: ok 563 # dipole
175: ok 564 # charge
175: ok 565 # charge
175: ok 566 # charge
175: ok 567 # charge
175: ok 568 # charge
175: ok 569 # charge
175: ok 570 # charge
175: ok 571 # charge
175: ok 572 # charge
175: ok 573 # charge
175: ok 574 # charge
175: ok 575 # charge
175: ok 576 # charge
175: ok 577 # charge
175: ok 578 # charge
175: ok 579 # charge
175: ok 580 # charge
175: ok 581 # charge
175: ok 582 # charge
175: ok 583 # charge
175: ok 584 # charge
175: ok 585 # charge
175: ok 586 # charge
175: ok 587 # charge
175: ok 588 # charge
175: ok 589 # charge
175: ok 590 # charge
175: ok 591 # charge
175: ok 592 # charge
175: ok 593 # charge
175: ok 594 # charge
175: ok 595 # charge
175: ok 596 # charge
175: ok 597 # charge
175: ok 598 # charge
175: ok 599 # charge
175: ok 600 # charge
175: ok 601 # charge
175: ok 602 # charge
175: ok 603 # charge
175: ok 604 # charge
175: ok 605 # charge
175: ok 606 # charge
175: ok 607 # charge
175: ok 608 # charge
175: ok 609 # charge
175: ok 610 # charge
175: ok 611 # charge
175: ok 612 # charge
175: ok 613 # charge
175: ok 614 # charge
175: ok 615 # charge
175: ok 616 # charge
175: ok 617 # charge
175: ok 618 # charge
175: ok 619 # charge
175: ok 620 # charge
175: ok 621 # charge
175: ok 622 # charge
175: ok 623 # charge
175: ok 624 # charge
175: ok 625 # charge
175: ok 626 # charge
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2pzy_b18.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q09_di6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q1l_882.sdf
168/229 Test #175: test_charge_gasteiger_1 .......... Passed 0.41 sec
test 176
Start 176: test_datatest_1
176: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "datatest" "1"
176: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
176: Environment variables:
176: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
176: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
176: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q2n_h01.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q2y_mkr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q2z_mkk.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q3j_h02.sdf
176: # Unit tests for data tables
176: 1..2
176: ok 1
176: ok 2
169/229 Test #176: test_datatest_1 .................. Passed 0.02 sec
test 177
Start 177: test_ffgaff_1
177: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffgaff" "1"
177: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
177: Environment variables:
177: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
177: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
177: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q59_240.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q5a_16p.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q5g_1fa.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q5l_s1t.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q5p_241.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q5q_kpv.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q5s_nza.sdf
177: # Testing GAFF Force Field...
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q61_sf1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q6b_hr2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q6c_hr1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q6j_a48.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q6m_p34.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q6n_1ci.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q6r_sf2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q7q_c2b.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q85_973.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q8g_azx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q8i_rdc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q8m_fbp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q8s_l92.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q92_b23.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q93_b21.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q94_a04.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q95_a05.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q96_a18.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q9f_c3s.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qbp_527.sdf
173: ok 224 # number of heavy atoms match
173: ok 225 # number of heavy atoms match
173: ok 226 # number of heavy atoms match
173: ok 227 # number of heavy atoms match
173: ok 228 # number of heavy atoms match
173: ok 229 # number of heavy atoms match
173: ok 230 # number of heavy atoms match
173: ok 231 # number of heavy atoms match
173: ok 232 # number of heavy atoms match
173: ok 233 # number of heavy atoms match
173: ok 234 # number of heavy atoms match
173: ok 235 # number of heavy atoms match
173: ok 236 # number of heavy atoms match
173: ok 237 # number of heavy atoms match
173: ok 238 # number of heavy atoms match
173: ok 239 # number of heavy atoms match
173: ok 240 # number of heavy atoms match
173: ok 241 # number of heavy atoms match
173: ok 242 # number of heavy atoms match
173: ok 243 # number of heavy atoms match
173: ok 244 # number of heavy atoms match
173: ok 245 # number of heavy atoms match
173: ok 246 # number of heavy atoms match
173: ok 247 # number of heavy atoms match
173: ok 248 # number of heavy atoms match
173: ok 249 # number of heavy atoms match
173: ok 250 # number of heavy atoms match
173: ok 251 # number of heavy atoms match
173: ok 252 # number of heavy atoms match
173: ok 253 # number of heavy atoms match
173: ok 254 # number of heavy atoms match
173: ok 255 # number of heavy atoms match
173: ok 256 # number of heavy atoms match
173: ok 257 # number of heavy atoms match
173: ok 258 # number of heavy atoms match
173: ok 259 # number of heavy atoms match
173: ok 260 # number of heavy atoms match
173: ok 261 # number of heavy atoms match
173: ok 262 # number of heavy atoms match
173: ok 263 # number of heavy atoms match
173: ok 264 # number of heavy atoms match
173: ok 265 # number of heavy atoms match
173: ok 266 # number of heavy atoms match
173: ok 267 # number of heavy atoms match
173: ok 268 # number of heavy atoms match
173: ok 269 # number of heavy atoms match
173: ok 270 # number of heavy atoms match
173: ok 271 # number of heavy atoms match
173: ok 272 # number of heavy atoms match
173: ok 273 # number of heavy atoms match
173: ok 274 # number of heavy atoms match
173: ok 275 # number of heavy atoms match
173: ok 276 # number of heavy atoms match
173: ok 277 # number of heavy atoms match
173: ok 278 # number of heavy atoms match
173: ok 279 # number of heavy atoms match
173: ok 280 # number of heavy atoms match
173: ok 281 # number of heavy atoms match
173: ok 282 # number of heavy atoms match
173: ok 283 # number of heavy atoms match
173: ok 284 # number of heavy atoms match
173: ok 285 # number of heavy atoms match
173: ok 286 # number of heavy atoms match
173: ok 287 # number of heavy atoms match
173: ok 288 # number of heavy atoms match
173: ok 289 # number of heavy atoms match
173: ok 290 # number of heavy atoms match
173: ok 291 # number of heavy atoms match
173: ok 292 # number of heavy atoms match
173: ok 293 # number of heavy atoms match
173: ok 294 # number of heavy atoms match
173: ok 295 # number of heavy atoms match
173: ok 296 # number of heavy atoms match
173: ok 297 # number of heavy atoms match
173: ok 298 # number of heavy atoms match
173: ok 299 # number of heavy atoms match
173: ok 300 # number of heavy atoms match
173: ok 301 # number of heavy atoms match
173: ok 302 # number of heavy atoms match
173: ok 303 # number of heavy atoms match
173: ok 304 # number of heavy atoms match
173: ok 305 # number of heavy atoms match
173: ok 306 # number of heavy atoms match
173: ok 307 # number of heavy atoms match
173: ok 308 # number of heavy atoms match
173: ok 309 # number of heavy atoms match
173: ok 310 # number of heavy atoms match
173: ok 311 # number of heavy atoms match
173: ok 312 # number of heavy atoms match
173: ok 313 # number of heavy atoms match
173: ok 314 # number of heavy atoms match
173: ok 315 # number of heavy atoms match
173: ok 316 # number of heavy atoms match
173: ok 317 # number of heavy atoms match
173: ok 318 # number of heavy atoms match
173: ok 319 # number of heavy atoms match
173: ok 320 # number of heavy atoms match
173: ok 321 # number of heavy atoms match
173: ok 322 # number of heavy atoms match
173: ok 323 # number of heavy atoms match
173: ok 324 # number of heavy atoms match
173: ok 325 # number of heavy atoms match
173: ok 326 # number of heavy atoms match
173: ok 327 # number of heavy atoms match
173: ok 328 # number of heavy atoms match
173: ok 329 # number of heavy atoms match
173: ok 330 # number of heavy atoms match
173: ok 331 # number of heavy atoms match
173: ok 332 # number of heavy atoms match
173: ok 333 # number of heavy atoms match
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qbq_4b3.sdf
174: ok 1 # dipole
174: ok 2 # charge
174: ok 3 # charge
174: ok 4 # charge
174: ok 5 # charge
174: ok 6 # charge
174: ok 7 # charge
174: ok 8 # charge
174: ok 9 # charge
174: ok 10 # charge
174: ok 11 # charge
174: ok 12 # charge
174: ok 13 # charge
174: ok 14 # charge
174: ok 15 # charge
174: ok 16 # charge
174: ok 17 # charge
174: ok 18 # charge
174: ok 19 # charge
174: ok 20 # charge
174: ok 21 # charge
174: ok 22 # charge
174: ok 23 # charge
174: ok 24 # charge
174: ok 25 # charge
174: ok 26 # charge
174: ok 27 # charge
174: ok 28 # charge
174: ok 29 # charge
174: ok 30 # charge
174: ok 31 # charge
174: ok 32 # charge
174: ok 33 # charge
174: ok 34 # charge
174: ok 35 # charge
174: ok 36 # charge
174: ok 37 # charge
174: ok 38 # charge
174: ok 39 # charge
174: ok 40 # charge
174: ok 41 # dipole
174: ok 42 # charge
174: ok 43 # charge
174: ok 44 # charge
174: ok 45 # charge
174: ok 46 # charge
174: ok 47 # charge
174: ok 48 # charge
174: ok 49 # dipole
174: ok 50 # charge
174: ok 51 # charge
174: ok 52 # charge
174: ok 53 # charge
174: ok 54 # charge
174: ok 55 # charge
174: ok 56 # charge
174: ok 57 # charge
174: ok 58 # charge
174: ok 59 # dipole
174: ok 60 # charge
174: ok 61 # charge
174: ok 62 # charge
174: ok 63 # charge
174: ok 64 # charge
174: ok 65 # charge
174: ok 66 # charge
174: ok 67 # charge
174: ok 68 # dipole
174: ok 69 # charge
174: ok 70 # charge
174: ok 71 # charge
174: ok 72 # charge
174: ok 73 # charge
174: ok 74 # charge
174: ok 75 # charge
174: ok 76 # charge
174: ok 77 # charge
174: ok 78 # charge
174: ok 79 # charge
174: ok 80 # charge
174: ok 81 # charge
174: ok 82 # dipole
174: ok 83 # charge
174: ok 84 # charge
174: ok 85 # charge
174: ok 86 # charge
174: ok 87 # charge
174: ok 88 # charge
174: ok 89 # charge
174: ok 90 # charge
174: ok 91 # charge
174: ok 92 # charge
174: ok 93 # charge
174: ok 94 # charge
174: ok 95 # charge
174: ok 96 # dipole
174: ok 97 # charge
174: ok 98 # charge
174: ok 99 # charge
174: ok 100 # charge
174: ok 101 # charge
174: ok 102 # charge
174: ok 103 # charge
174: ok 104 # charge
174: ok 105 # charge
174: ok 106 # charge
174: ok 107 # charge
174: ok 108 # charge
174: ok 109 # charge
174: ok 110 # charge
174: ok 111 # charge
174: ok 112 # charge
174: ok 113 # charge
174: ok 114 # charge
174: ok 115 # charge
174: ok 116 # charge
174: ok 117 # charge
174: ok 118 # charge
174: ok 119 # charge
174: ok 120 # charge
174: ok 121 # charge
174: ok 122 # charge
174: ok 123 # charge
174: ok 124 # charge
174: ok 125 # charge
174: ok 126 # charge
174: ok 127 # charge
174: ok 128 # charge
174: ok 129 # charge
174: ok 130 # charge
174: ok 131 # charge
174: ok 132 # charge
174: ok 133 # charge
174: ok 134 # charge
174: ok 135 # charge
174: ok 136 # charge
174: ok 137 # charge
174: ok 138 # charge
174: ok 139 # charge
174: ok 140 # charge
174: ok 141 # charge
174: ok 142 # charge
174: ok 143 # charge
174: ok 144 # charge
174: ok 145 # charge
174: ok 146 # charge
174: ok 147 # charge
174: ok 148 # charge
174: ok 149 # charge
174: ok 150 # charge
174: ok 151 # charge
174: ok 152 # charge
174: ok 153 # charge
174: ok 154 # charge
174: ok 155 # charge
174: ok 156 # charge
174: ok 157 # charge
174: ok 158 # charge
174: ok 159 # charge
174: ok 160 # charge
174: ok 161 # charge
174: ok 162 # dipole
174: ok 163 # charge
174: ok 164 # charge
174: ok 165 # charge
174: ok 166 # charge
174: ok 167 # charge
174: ok 168 # charge
174: ok 169 # charge
174: ok 170 # charge
174: ok 171 # charge
174: ok 172 # charge
174: ok 173 # charge
174: ok 174 # charge
174: ok 175 # charge
174: ok 176 # charge
174: ok 177 # charge
174: ok 178 # charge
174: ok 179 # charge
174: ok 180 # charge
174: ok 181 # charge
174: ok 182 # charge
174: ok 183 # charge
174: ok 184 # charge
174: ok 185 # charge
174: ok 186 # charge
174: ok 187 # dipole
174: ok 188 # charge
174: ok 189 # charge
174: ok 190 # charge
174: ok 191 # charge
174: ok 192 # charge
174: ok 193 # charge
174: ok 194 # charge
174: ok 195 # charge
174: ok 196 # charge
174: ok 197 # charge
174: ok 198 # charge
174: ok 199 # charge
174: ok 200 # charge
174: ok 201 # charge
174: ok 202 # charge
174: ok 203 # charge
174: ok 204 # charge
174: ok 205 # charge
174: ok 206 # charge
174: ok 207 # charge
174: ok 208 # charge
174: ok 209 # charge
174: ok 210 # charge
174: ok 211 # charge
174: ok 212 # charge
174: ok 213 # charge
174: ok 214 # charge
174: ok 215 # charge
174: ok 216 # charge
174: ok 217 # charge
174: ok 218 # charge
174: ok 219 # charge
174: ok 220 # charge
174: ok 221 # charge
174: ok 222 # charge
174: ok 223 # charge
174: ok 224 # charge
174: ok 225 # charge
174: ok 226 # charge
174: ok 227 # charge
174: ok 228 # charge
174: ok 229 # charge
174: ok 230 # charge
174: ok 231 # charge
174: ok 232 # charge
174: ok 233 # charge
174: ok 234 # charge
174: ok 235 # charge
174: ok 236 # charge
174: ok 237 # charge
174: ok 238 # charge
174: ok 239 # charge
174: ok 240 # charge
174: ok 241 # charge
174: ok 242 # charge
174: ok 243 # charge
174: ok 244 # charge
174: ok 245 # charge
174: ok 246 # charge
174: ok 247 # charge
174: ok 248 # dipole
174: ok 249 # charge
174: ok 250 # charge
174: ok 251 # charge
174: ok 252 # charge
174: ok 253 # charge
174: ok 254 # charge
174: ok 255 # charge
174: ok 256 # charge
174: ok 257 # charge
174: ok 258 # charge
174: ok 259 # charge
174: ok 260 # charge
174: ok 261 # charge
174: ok 262 # charge
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qbr_910.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qbs_024.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qc6_g12.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qcg_5bu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qcm_jw5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qct_561.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qcx_pf1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qdt_i38.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qe2_452.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qe5_617.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qg0_a94.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qh6_ode.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qhn_582.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qhx_fe1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qhy_mz1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qhz_mz2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qi0_mz3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qi1_mz4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qi3_mz5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qi4_mz6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qi5_mz7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qi6_mz8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qi7_mz9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qia_u20.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qie_8cs.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qiq_cyv.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qiv_u21.sdf
177: ok 1 # energy
177:
177: V A L I D A T E G R A D I E N T S
177:
177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
177: ----------------------------------------------------------------------------------------
177: 1 (102.152, -13.405, 11.295) (102.186, -13.368, 11.304) ( 0.03, 0.27, 0.08)
177: bond ( 65.430, 20.212, 18.860) ( 65.454, 20.239, 18.862) ( 0.04, 0.13, 0.01)
177: angle ( 64.222, -43.610, 6.621) ( 64.231, -43.601, 6.623) ( 0.01, 0.02, 0.03)
177: torsion ( 2.285, 1.864, -9.889) ( 2.285, 1.864, -9.885) ( 0.01, 0.01, 0.04)
177: oop ( 0.189, 0.204, -0.875) ( 0.189, 0.204, -0.875) ( 0.00, 0.00, 0.04)
177: vdw (-29.752, 8.101, -3.444) (-29.752, 8.101, -3.444) ( 0.00, 0.00, 0.00)
177: electro ( -0.221, -0.175, 0.022) ( -0.221, -0.175, 0.022) ( 0.00, 0.00, 0.00)
177: 2 (-25.215, 10.780, 89.099) (-25.178, 10.817, 89.109) ( 0.15, 0.34, 0.01)
177: bond ( 34.767, -49.738, 0.175) ( 34.796, -49.714, 0.179) ( 0.08, 0.05, 0.05)
177: angle (-51.090, 50.603, 44.964) (-51.083, 50.614, 44.966) ( 0.02, 0.02, 0.00)
177: torsion ( -1.548, -4.298, 27.297) ( -1.548, -4.297, 27.301) ( 0.01, 0.00, 0.02)
177: oop ( -0.242, -0.222, 0.947) ( -0.242, -0.222, 0.947) ( 0.00, 0.00, 0.01)
177: vdw ( -7.740, 18.047, 15.318) ( -7.740, 18.048, 15.318) ( 0.00, 0.01, 0.00)
177: electro ( 0.639, -3.612, 0.399) ( 0.639, -3.612, 0.399) ( 0.00, 0.00, 0.00)
177: 3 (-83.042, -36.318, -41.768) (-83.007, -36.282, -41.759) ( 0.04, 0.10, 0.02)
177: bond (-76.007, -41.054, -29.725) (-75.982, -41.028, -29.723) ( 0.03, 0.07, 0.01)
177: angle (-38.446, -15.726, -3.780) (-38.436, -15.717, -3.778) ( 0.02, 0.06, 0.06)
177: torsion ( 5.065, 4.006, -19.830) ( 5.065, 4.006, -19.826) ( 0.01, 0.00, 0.02)
177: oop ( 0.501, 0.462, -1.986) ( 0.501, 0.462, -1.986) ( 0.00, 0.00, 0.02)
177: vdw ( 25.385, 16.189, 13.419) ( 25.385, 16.190, 13.419) ( 0.00, 0.00, 0.00)
177: electro ( 0.460, -0.195, 0.134) ( 0.460, -0.195, 0.134) ( 0.00, 0.00, 0.00)
177: 4 (-42.844, -11.172, -19.259) (-42.811, -11.135, -19.250) ( 0.08, 0.33, 0.05)
177: bond (-90.014, 22.518, -18.593) (-89.992, 22.547, -18.589) ( 0.02, 0.13, 0.02)
177: angle ( 16.795, -23.416, -0.140) ( 16.805, -23.409, -0.139) ( 0.06, 0.03, 0.02)
177: torsion ( 2.668, 4.258, -3.869) ( 2.669, 4.258, -3.865) ( 0.01, 0.01, 0.10)
177: oop ( -0.169, -0.157, 0.678) ( -0.169, -0.157, 0.678) ( 0.00, 0.00, 0.00)
177: vdw ( 26.874, -14.207, 2.581) ( 26.875, -14.207, 2.581) ( 0.00, 0.00, 0.00)
177: electro ( 1.002, -0.167, 0.084) ( 1.002, -0.167, 0.084) ( 0.00, 0.00, 0.00)
177: 5 ( -1.994, 38.051, 22.985) ( -1.964, 38.071, 22.992) ( 1.50, 0.05, 0.03)
177: bond ( 11.228, 60.887, 19.043) ( 11.255, 60.898, 19.046) ( 0.25, 0.02, 0.02)
177: angle ( -4.676, 9.306, 0.092) ( -4.674, 9.314, 0.093) ( 0.04, 0.09, 0.00)
177: torsion ( -3.291, -3.459, 13.086) ( -3.290, -3.459, 13.089) ( 0.01, 0.01, 0.03)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -5.357, -25.900, -8.663) ( -5.357, -25.899, -8.663) ( 0.01, 0.00, 0.00)
177: electro ( 0.102, -2.783, -0.572) ( 0.102, -2.783, -0.572) ( 0.00, 0.00, 0.00)
177: 6 ( -4.575, -67.943, -17.081) ( -4.541, -67.907, -17.072) ( 0.76, 0.05, 0.05)
177: bond ( 45.081, -31.332, 3.011) ( 45.106, -31.304, 3.013) ( 0.05, 0.09, 0.08)
177: angle (-31.327, -14.947, -9.606) (-31.318, -14.939, -9.605) ( 0.03, 0.05, 0.01)
177: torsion ( 0.284, 0.309, -0.353) ( 0.285, 0.309, -0.348) ( 0.01, 0.01, 0.17)
177: oop ( -0.064, -0.069, 0.294) ( -0.064, -0.069, 0.294) ( 0.00, 0.00, 0.00)
177: vdw (-18.405, -22.065, -10.583) (-18.404, -22.064, -10.583) ( 0.00, 0.00, 0.00)
177: electro ( -0.145, 0.160, 0.156) ( -0.145, 0.160, 0.156) ( 0.00, 0.00, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qje_bad.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qjm_cs2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qjr_pzf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ql6_tiz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qlq_sr2.sdf
177: 7 ( 36.833, -39.537, 19.970) ( 36.859, -39.512, 19.992) ( 0.07, 0.06, 0.11)
177: bond ( 32.571, -25.330, -0.204) ( 32.588, -25.312, -0.188) ( 0.05, 0.07, 0.33)
177: angle ( 4.414, -0.479, 25.826) ( 4.421, -0.472, 25.832) ( 0.18, 0.32, 0.02)
177: torsion ( 0.416, 2.210, -1.047) ( 0.417, 2.211, -1.046) ( 0.00, 0.00, 0.05)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.704, -15.258, -4.685) ( -0.704, -15.258, -4.685) ( 0.00, 0.00, 0.00)
177: electro ( 0.137, -0.680, 0.080) ( 0.137, -0.680, 0.080) ( 0.00, 0.00, 0.00)
177: 8 ( 21.971, -40.328, -61.277) ( 21.978, -40.307, -61.265) ( 0.03, 0.05, 0.02)
177: bond ( -5.929, -10.019, 18.365) ( -5.928, -10.000, 18.373) ( 0.02, 0.19, 0.05)
177: angle ( 46.107, -45.206, -72.265) ( 46.112, -45.204, -72.261) ( 0.01, 0.00, 0.00)
177: torsion ( -8.013, -0.359, -6.006) ( -8.014, -0.359, -6.005) ( 0.00, 0.00, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -8.589, 14.436, -2.931) ( -8.588, 14.436, -2.931) ( 0.01, 0.00, 0.00)
177: electro ( -1.604, 0.820, 1.559) ( -1.604, 0.820, 1.559) ( 0.00, 0.00, 0.00)
177: 9 ( -8.675, 118.199, -17.422) ( -8.650, 118.226, -17.396) ( 0.29, 0.02, 0.15)
177: bond ( 8.295, 10.899, -26.302) ( 8.313, 10.916, -26.283) ( 0.22, 0.16, 0.07)
177: angle (-17.304, 94.705, 14.018) (-17.297, 94.714, 14.026) ( 0.04, 0.01, 0.06)
177: torsion ( 3.994, -0.046, 1.165) ( 3.994, -0.046, 1.165) ( 0.01, 0.00, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -3.911, 12.378, -5.954) ( -3.910, 12.379, -5.954) ( 0.00, 0.00, 0.00)
177: electro ( 0.250, 0.263, -0.349) ( 0.250, 0.263, -0.349) ( 0.00, 0.00, 0.00)
177: 10 ( 58.847, 35.904, 35.967) ( 58.875, 35.931, 35.993) ( 0.05, 0.08, 0.07)
177: bond ( 21.967, 25.002, 8.944) ( 21.986, 25.020, 8.963) ( 0.08, 0.07, 0.21)
177: angle ( 24.422, 6.592, 14.649) ( 24.431, 6.601, 14.655) ( 0.03, 0.13, 0.04)
177: torsion ( -1.003, -0.914, 4.217) ( -1.003, -0.914, 4.217) ( 0.00, 0.00, 0.02)
177: oop ( -0.150, -0.150, 0.657) ( -0.150, -0.150, 0.657) ( 0.00, 0.00, 0.00)
177: vdw ( 13.392, 5.370, 7.463) ( 13.393, 5.371, 7.463) ( 0.00, 0.01, 0.00)
177: electro ( 0.218, 0.004, 0.037) ( 0.218, 0.004, 0.037) ( 0.00, 0.00, 0.00)
177: 11 (-73.816, 15.491, -8.358) (-73.788, 15.518, -8.332) ( 0.04, 0.18, 0.31)
177: bond (-49.401, 16.876, -5.239) (-49.382, 16.894, -5.220) ( 0.04, 0.11, 0.36)
177: angle (-11.770, 5.854, 2.961) (-11.762, 5.863, 2.968) ( 0.07, 0.15, 0.22)
177: torsion ( 0.420, 0.413, -1.922) ( 0.420, 0.413, -1.921) ( 0.00, 0.00, 0.04)
177: oop ( -0.065, -0.067, 0.286) ( -0.065, -0.067, 0.286) ( 0.00, 0.00, 0.00)
177: vdw (-12.585, -7.315, -3.895) (-12.585, -7.314, -3.895) ( 0.00, 0.00, 0.00)
177: electro ( -0.415, -0.270, -0.549) ( -0.415, -0.270, -0.549) ( 0.00, 0.00, 0.00)
177: 12 (-206.624, -89.261, -8.571) (-206.581, -89.223, -8.564) ( 0.02, 0.04, 0.08)
177: bond (-70.340, 34.087, -12.502) (-70.305, 34.112, -12.501) ( 0.05, 0.07, 0.01)
177: angle (-122.367, -156.953, 9.517) (-122.358, -156.940, 9.516) ( 0.01, 0.01, 0.00)
177: torsion ( -0.121, 0.153, 0.978) ( -0.121, 0.154, 0.984) ( 0.00, 0.00, 0.58)
177: oop ( 0.003, -0.005, -0.029) ( 0.003, -0.005, -0.029) ( 0.00, 0.00, 0.00)
177: vdw (-13.551, 32.310, -6.205) (-13.551, 32.310, -6.205) ( 0.00, 0.00, 0.00)
177: electro ( -0.249, 1.146, -0.329) ( -0.249, 1.146, -0.329) ( 0.00, 0.00, 0.00)
177: 13 (-31.232, -39.660, 2.568) (-31.196, -39.624, 2.575) ( 0.12, 0.09, 0.29)
177: bond ( 14.492, -68.239, 12.073) ( 14.520, -68.213, 12.074) ( 0.19, 0.04, 0.01)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qmy_ad1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qn1_0as.sdf
177: angle (-55.628, 15.059, -8.063) (-55.620, 15.068, -8.063) ( 0.02, 0.06, 0.00)
177: torsion ( 0.060, -0.095, -0.580) ( 0.060, -0.095, -0.574) ( 0.00, 0.00, 0.34)
177: oop ( -0.011, 0.016, 0.103) ( -0.011, 0.016, 0.104) ( 0.00, 0.00, 0.01)
177: vdw ( 10.146, 13.486, -0.949) ( 10.146, 13.486, -0.949) ( 0.00, 0.00, 0.00)
177: electro ( -0.291, 0.114, -0.015) ( -0.291, 0.114, -0.015) ( 0.00, 0.00, 0.00)
177: 14 ( 16.764, -3.594, 1.930) ( 16.799, -3.556, 1.938) ( 0.21, 1.04, 0.42)
177: bond (-72.072, -22.005, -4.451) (-72.048, -21.975, -4.449) ( 0.03, 0.14, 0.04)
177: angle ( 55.376, 21.622, 2.672) ( 55.386, 21.630, 2.672) ( 0.02, 0.03, 0.01)
177: torsion ( 0.028, -0.040, -0.269) ( 0.028, -0.040, -0.263) ( 0.00, 0.00, 0.15)
177: oop ( 0.008, -0.012, -0.076) ( 0.008, -0.012, -0.075) ( 0.00, 0.00, 0.01)
177: vdw ( 33.453, -3.053, 4.002) ( 33.454, -3.053, 4.002) ( 0.00, 0.00, 0.00)
177: electro ( -0.029, -0.106, 0.051) ( -0.029, -0.106, 0.051) ( 0.00, 0.00, 0.00)
177: 15 ( 8.467, -15.615, 2.941) ( 8.505, -15.580, 2.949) ( 0.44, 0.22, 0.27)
177: bond ( -2.650, 74.579, -11.566) ( -2.621, 74.604, -11.565) ( 1.11, 0.03, 0.01)
177: angle ( -2.162, -58.460, 8.600) ( -2.154, -58.451, 8.601) ( 0.36, 0.02, 0.00)
177: torsion ( 0.050, -0.070, -0.477) ( 0.050, -0.070, -0.471) ( 0.00, 0.00, 0.26)
177: oop ( -0.005, 0.008, 0.050) ( -0.005, 0.008, 0.051) ( 0.00, 0.00, 0.00)
177: vdw ( 12.804, -31.465, 6.212) ( 12.805, -31.464, 6.211) ( 0.00, 0.00, 0.00)
177: electro ( 0.430, -0.207, 0.121) ( 0.430, -0.207, 0.121) ( 0.00, 0.00, 0.00)
177: 16 ( 63.763, 54.797, -0.993) ( 63.799, 54.833, -0.985) ( 0.06, 0.06, 0.79)
177: bond ( 71.764, 10.866, 5.920) ( 71.791, 10.892, 5.922) ( 0.04, 0.24, 0.02)
177: angle ( 1.899, 57.441, -7.724) ( 1.908, 57.450, -7.724) ( 0.47, 0.02, 0.00)
177: torsion ( 0.025, -0.072, -0.434) ( 0.025, -0.072, -0.428) ( 0.00, 0.00, 0.26)
177: oop ( -0.014, 0.020, 0.131) ( -0.014, 0.020, 0.131) ( 0.00, 0.00, 0.01)
177: vdw ( -9.891, -13.625, 1.091) ( -9.891, -13.625, 1.091) ( 0.00, 0.00, 0.00)
177: electro ( -0.021, 0.167, 0.022) ( -0.021, 0.167, 0.022) ( 0.00, 0.00, 0.00)
177: 17 (-104.398, 269.781, -48.554) (-104.358, 269.821, -48.545) ( 0.04, 0.01, 0.02)
177: bond (-121.876, 77.612, -22.958) (-121.848, 77.645, -22.956) ( 0.02, 0.04, 0.01)
177: angle ( 52.475, 188.373, -23.225) ( 52.487, 188.380, -23.225) ( 0.02, 0.00, 0.00)
177: torsion ( -0.147, 0.296, 1.932) ( -0.147, 0.296, 1.938) ( 0.00, 0.00, 0.34)
177: oop ( 0.005, -0.007, -0.048) ( 0.005, -0.007, -0.048) ( 0.00, 0.00, 0.00)
177: vdw (-34.504, 3.961, -4.024) (-34.504, 3.961, -4.024) ( 0.00, 0.00, 0.00)
177: electro ( -0.351, -0.454, -0.231) ( -0.351, -0.454, -0.231) ( 0.00, 0.00, 0.00)
177: 18 (266.899, 64.087, 16.746) (266.934, 64.124, 16.749) ( 0.01, 0.06, 0.02)
177: bond (132.317, -0.927, 13.697) (132.343, -0.898, 13.698) ( 0.02, 2.68, 0.01)
177: angle (102.842, 120.385, -6.104) (102.851, 120.393, -6.104) ( 0.01, 0.01, 0.01)
177: torsion ( -0.378, 0.601, 4.209) ( -0.378, 0.601, 4.211) ( 0.00, 0.00, 0.05)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 28.720, -49.200, 2.599) ( 28.720, -49.199, 2.599) ( 0.00, 0.00, 0.00)
177: electro ( 3.398, -6.773, 2.345) ( 3.398, -6.773, 2.345) ( 0.00, 0.00, 0.00)
177: 19 (-1538.742, 1188.788, -276.653) (-1538.710, 1188.828, -276.640) ( 0.00, 0.00, 0.00)
177: bond (-1545.879, 1191.431, -274.504) (-1545.847, 1191.469, -274.493) ( 0.00, 0.00, 0.00)
177: angle ( 1.487, -4.525, -0.024) ( 1.487, -4.523, -0.023) ( 0.01, 0.05, 0.00)
177: torsion ( 2.548, 2.036, 1.544) ( 2.548, 2.036, 1.545) ( 0.00, 0.00, 0.07)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qn2_0ma.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qn8_nby.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qnq_qn3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qnv_cdz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qo8_3cc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qoe_448.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qpj_i20.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qpl_bty.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qpu_qpu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qr2_vk3.sdf
177: vdw ( 4.143, -0.004, -2.932) ( 4.144, -0.004, -2.932) ( 0.00, 0.00, 0.00)
177: electro ( -1.041, -0.150, -0.737) ( -1.041, -0.150, -0.737) ( 0.00, 0.00, 0.00)
177: 20 ( 86.436, 706.025, -101.088) ( 86.458, 706.051, -101.081) ( 0.03, 0.00, 0.01)
177: bond (151.196, 878.960, -118.276) (151.217, 878.983, -118.271) ( 0.01, 0.00, 0.00)
177: angle (-67.603, -173.081, 19.919) (-67.602, -173.079, 19.919) ( 0.00, 0.00, 0.00)
177: torsion ( 0.274, -0.460, -3.000) ( 0.274, -0.460, -2.998) ( 0.00, 0.00, 0.06)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 1.533, -0.331, -1.224) ( 1.533, -0.331, -1.224) ( 0.00, 0.00, 0.00)
177: electro ( 1.035, 0.938, 1.494) ( 1.035, 0.938, 1.494) ( 0.00, 0.00, 0.00)
177: 21 (1495.435, -2134.121, 408.407) (1495.458, -2134.091, 408.423) ( 0.00, 0.00, 0.00)
177: bond (1489.384, -2120.756, 422.184) (1489.406, -2120.728, 422.199) ( 0.00, 0.00, 0.00)
177: angle ( 4.342, -5.879, -12.450) ( 4.342, -5.877, -12.449) ( 0.01, 0.02, 0.01)
177: torsion ( 1.876, -6.333, 0.144) ( 1.876, -6.333, 0.145) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 2.735, -1.231, -1.506) ( 2.735, -1.231, -1.506) ( 0.00, 0.00, 0.00)
177: electro ( -2.902, 0.078, 0.035) ( -2.902, 0.078, 0.035) ( 0.00, 0.00, 0.00)
177: 22 (-51.923, 27.002, 1.657) (-51.916, 27.014, 1.659) ( 0.01, 0.05, 0.06)
177: bond (-20.900, -26.742, -4.766) (-20.893, -26.730, -4.766) ( 0.03, 0.04, 0.01)
177: angle ( -5.057, 1.912, 11.443) ( -5.057, 1.912, 11.444) ( 0.00, 0.00, 0.01)
177: torsion ( -3.586, 3.178, -2.103) ( -3.586, 3.178, -2.103) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw (-31.069, 49.001, -3.748) (-31.068, 49.002, -3.748) ( 0.00, 0.00, 0.00)
177: electro ( 8.688, -0.348, 0.831) ( 8.688, -0.348, 0.831) ( 0.00, 0.00, 0.00)
177: 23 ( -3.878, 2.588, -1.893) ( -3.870, 2.596, -1.891) ( 0.23, 0.31, 0.13)
177: bond ( -0.574, -0.525, -0.252) ( -0.566, -0.519, -0.250) ( 0.40, 0.31, 0.03)
177: angle ( -5.635, 6.083, 0.123) ( -5.633, 6.085, 0.123) ( 0.03, 0.03, 0.00)
177: torsion ( 0.329, 0.326, -1.421) ( 0.329, 0.326, -1.420) ( 0.00, 0.00, 0.07)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 2.425, -3.472, -0.465) ( 2.425, -3.472, -0.465) ( 0.00, 0.00, 0.00)
177: electro ( -0.424, 0.176, 0.122) ( -0.424, 0.176, 0.122) ( 0.00, 0.00, 0.00)
177: 24 ( 7.995, 5.188, -8.011) ( 7.998, 5.202, -8.008) ( 0.04, 0.26, 0.03)
177: bond ( 1.778, 9.862, -1.175) ( 1.779, 9.875, -1.175) ( 0.03, 0.14, 0.02)
177: angle ( 5.650, -2.229, -10.182) ( 5.652, -2.229, -10.180) ( 0.04, 0.01, 0.02)
177: torsion ( -3.745, 0.362, -2.628) ( -3.745, 0.362, -2.628) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 3.871, -2.924, 6.832) ( 3.871, -2.924, 6.832) ( 0.01, 0.00, 0.00)
177: electro ( 0.441, 0.118, -0.859) ( 0.441, 0.118, -0.859) ( 0.00, 0.00, 0.00)
177: 25 ( 3.805, 6.261, -9.494) ( 3.810, 6.265, -9.483) ( 0.15, 0.06, 0.11)
177: bond ( -0.049, -0.029, -0.085) ( -0.046, -0.027, -0.075) ( 0.02, 0.00, 0.08)
177: angle ( -0.551, 24.710, -8.633) ( -0.549, 24.712, -8.632) ( 0.12, 0.01, 0.01)
177: torsion ( 1.574, -4.084, 0.532) ( 1.574, -4.084, 0.532) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 2.456, -13.791, -0.063) ( 2.456, -13.791, -0.063) ( 0.00, 0.00, 0.00)
177: electro ( 0.375, -0.545, -1.244) ( 0.375, -0.545, -1.244) ( 0.00, 0.00, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qr9_hz3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qs1_ub1.sdf
173: ok 334 # number of heavy atoms match
173: ok 335 # number of heavy atoms match
173: ok 336 # number of heavy atoms match
173: ok 337 # number of heavy atoms match
173: ok 338 # number of heavy atoms match
173: ok 339 # number of heavy atoms match
173: ok 340 # number of heavy atoms match
173: ok 341 # number of heavy atoms match
173: ok 342 # number of heavy atoms match
173: ok 343 # number of heavy atoms match
173: ok 344 # number of heavy atoms match
173: ok 345 # number of heavy atoms match
173: ok 346 # number of heavy atoms match
173: ok 347 # number of heavy atoms match
173: ok 348 # number of heavy atoms match
173: ok 349 # number of heavy atoms match
173: ok 350 # number of heavy atoms match
173: ok 351 # number of heavy atoms match
173: ok 352 # number of heavy atoms match
173: ok 353 # number of heavy atoms match
173: ok 354 # number of heavy atoms match
173: ok 355 # number of heavy atoms match
173: ok 356 # number of heavy atoms match
173: ok 357 # number of heavy atoms match
173: ok 358 # number of heavy atoms match
173: ok 359 # number of heavy atoms match
173: ok 360 # number of heavy atoms match
173: ok 361 # number of heavy atoms match
173: ok 362 # number of heavy atoms match
173: ok 363 # number of heavy atoms match
173: ok 364 # number of heavy atoms match
173: ok 365 # number of heavy atoms match
173: ok 366 # number of heavy atoms match
173: ok 367 # number of heavy atoms match
173: ok 368 # number of heavy atoms match
173: ok 369 # number of heavy atoms match
173: ok 370 # number of heavy atoms match
173: ok 371 # number of heavy atoms match
173: ok 372 # number of heavy atoms match
173: ok 373 # number of heavy atoms match
173: ok 374 # number of heavy atoms match
173: ok 375 # number of heavy atoms match
173: ok 376 # number of heavy atoms match
173: ok 377 # number of heavy atoms match
173: ok 378 # number of heavy atoms match
173: ok 379 # number of heavy atoms match
173: ok 380 # number of heavy atoms match
173: ok 381 # number of heavy atoms match
173: ok 382 # number of heavy atoms match
173: ok 383 # number of heavy atoms match
173: ok 384 # number of heavy atoms match
173: ok 385 # number of heavy atoms match
173: ok 386 # number of heavy atoms match
173: ok 387 # number of heavy atoms match
173: ok 388 # number of heavy atoms match
173: ok 389 # number of heavy atoms match
173: ok 390 # number of heavy atoms match
173: ok 391 # number of heavy atoms match
173: ok 392 # number of heavy atoms match
173: ok 393 # number of heavy atoms match
173: ok 394 # number of heavy atoms match
173: ok 395 # number of heavy atoms match
173: ok 396 # number of heavy atoms match
173: ok 397 # number of heavy atoms match
173: ok 398 # number of heavy atoms match
173: ok 399 # number of heavy atoms match
173: ok 400 # number of heavy atoms match
173: ok 401 # number of heavy atoms match
173: ok 402 # number of heavy atoms match
173: ok 403 # number of heavy atoms match
173: ok 404 # number of heavy atoms match
173: ok 405 # number of heavy atoms match
173: ok 406 # number of heavy atoms match
173: ok 407 # number of heavy atoms match
173: ok 408 # number of heavy atoms match
173: ok 409 # number of heavy atoms match
173: ok 410 # number of heavy atoms match
173: ok 411 # number of heavy atoms match
173: ok 412 # number of heavy atoms match
173: ok 413 # number of heavy atoms match
173: ok 414 # number of heavy atoms match
173: ok 415 # number of heavy atoms match
173: ok 416 # number of heavy atoms match
173: ok 417 # number of heavy atoms match
173: ok 418 # number of heavy atoms match
173: ok 419 # number of heavy atoms match
173: ok 420 # number of heavy atoms match
173: ok 421 # number of heavy atoms match
173: ok 422 # number of heavy atoms match
173: ok 423 # number of heavy atoms match
173: ok 424 # number of heavy atoms match
173: ok 425 # number of heavy atoms match
173: ok 426 # number of heavy atoms match
173: ok 427 # number of heavy atoms match
173: ok 428 # number of heavy atoms match
173: ok 429 # number of heavy atoms match
173: ok 430 # number of heavy atoms match
173: ok 431 # number of heavy atoms match
173: ok 432 # number of heavy atoms match
173: ok 433 # number of heavy atoms match
173: ok 434 # number of heavy atoms match
173: ok 435 # number of heavy atoms match
173: ok 436 # number of heavy atoms match
173: ok 437 # number of heavy atoms match
173: ok 438 # number of heavy atoms match
173: ok 439 # number of heavy atoms match
173: ok 440 # number of heavy atoms match
173: ok 441 # number of heavy atoms match
173: ok 442 # number of heavy atoms match
173: ok 443 # number of heavy atoms match
173: ok 444 # number of heavy atoms match
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qs2_ubf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qs3_ube.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qs4_ly5.sdf
177: 26 ( -4.871, -15.773, 15.087) ( -4.869, -15.767, 15.097) ( 0.05, 0.04, 0.07)
177: bond ( -2.603, 5.540, 8.677) ( -2.602, 5.544, 8.687) ( 0.03, 0.07, 0.11)
177: angle ( -3.041, -32.251, 19.671) ( -3.039, -32.249, 19.672) ( 0.06, 0.01, 0.00)
177: torsion ( -1.919, 0.000, -0.575) ( -1.919, 0.000, -0.575) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 2.187, 10.150, -11.492) ( 2.187, 10.150, -11.491) ( 0.00, 0.00, 0.00)
177: electro ( 0.505, 0.787, -1.195) ( 0.505, 0.787, -1.195) ( 0.00, 0.00, 0.00)
177: 27 ( 1.735, -0.888, 2.081) ( 1.744, -0.882, 2.084) ( 0.55, 0.54, 0.14)
177: bond ( 2.163, -1.595, 0.593) ( 2.172, -1.591, 0.594) ( 0.40, 0.29, 0.04)
177: angle ( -1.176, -1.400, 0.551) ( -1.175, -1.398, 0.553) ( 0.07, 0.10, 0.13)
177: torsion ( 0.730, 1.478, 1.289) ( 0.730, 1.478, 1.289) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.029, -0.328, 0.071) ( -0.029, -0.328, 0.071) ( 0.00, 0.00, 0.00)
177: electro ( 0.046, 0.956, -0.422) ( 0.046, 0.956, -0.422) ( 0.00, 0.00, 0.00)
177: 28 ( 0.954, -5.346, -0.633) ( 0.963, -5.340, -0.630) ( 0.87, 0.12, 0.21)
177: bond ( -2.542, -1.968, -0.836) ( -2.534, -1.963, -0.835) ( 0.32, 0.25, 0.08)
177: angle ( 2.418, -3.758, 1.489) ( 2.418, -3.757, 1.492) ( 0.04, 0.04, 0.16)
177: torsion ( 0.984, -1.067, -0.477) ( 0.984, -1.067, -0.477) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.212, 0.467, -0.324) ( -0.212, 0.467, -0.324) ( 0.00, 0.00, 0.00)
177: electro ( 0.307, 0.980, -0.486) ( 0.307, 0.980, -0.486) ( 0.00, 0.00, 0.00)
177: 29 ( -2.244, 1.339, -9.097) ( -2.236, 1.344, -9.091) ( 0.34, 0.43, 0.06)
177: bond ( -1.127, 0.796, -0.929) ( -1.120, 0.799, -0.925) ( 0.57, 0.26, 0.41)
177: angle ( -2.303, -19.066, -13.691) ( -2.302, -19.064, -13.690) ( 0.05, 0.01, 0.01)
177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 1.469, 18.917, 5.895) ( 1.469, 18.918, 5.895) ( 0.00, 0.00, 0.00)
177: electro ( -0.283, 0.691, -0.371) ( -0.283, 0.691, -0.371) ( 0.00, 0.00, 0.00)
177: 30 ( 0.093, -0.960, 8.322) ( 0.098, -0.956, 8.332) ( 0.05, 0.39, 0.12)
177: bond ( -3.132, -2.734, 5.362) ( -3.129, -2.732, 5.371) ( 0.10, 0.08, 0.17)
177: angle ( 3.096, 1.352, 2.493) ( 3.098, 1.354, 2.493) ( 0.06, 0.13, 0.04)
177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 0.323, 0.789, 0.324) ( 0.323, 0.789, 0.324) ( 0.00, 0.00, 0.00)
177: electro ( -0.194, -0.368, 0.143) ( -0.194, -0.368, 0.143) ( 0.00, 0.00, 0.00)
177: 31 ( 1.164, -3.174, -9.797) ( 1.168, -3.165, -9.791) ( 0.37, 0.27, 0.06)
177: bond ( 2.928, -6.193, -4.835) ( 2.929, -6.186, -4.831) ( 0.06, 0.12, 0.10)
177: angle (-14.636, 2.588, -12.191) (-14.634, 2.589, -12.190) ( 0.01, 0.04, 0.01)
177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 14.644, 0.498, 7.769) ( 14.645, 0.498, 7.769) ( 0.00, 0.00, 0.00)
177: electro ( -1.773, -0.066, -0.540) ( -1.773, -0.066, -0.540) ( 0.00, 0.00, 0.00)
177: 32 ( 8.966, 3.718, -1.249) ( 8.973, 3.727, -1.247) ( 0.08, 0.24, 0.18)
177: bond ( 5.952, 6.761, 1.241) ( 5.959, 6.769, 1.242) ( 0.10, 0.12, 0.02)
177: angle ( 9.189, -7.564, -2.877) ( 9.190, -7.563, -2.875) ( 0.01, 0.01, 0.07)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qt0_nnr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qt9_524.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qtb_474.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qtu_3as.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qu3_462.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qu5_276.sdf
177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -6.465, 3.912, 0.042) ( -6.465, 3.912, 0.042) ( 0.00, 0.00, 0.00)
177: electro ( 0.289, 0.609, 0.344) ( 0.289, 0.609, 0.344) ( 0.00, 0.00, 0.00)
177: 33 ( 4.858, 2.418, -8.841) ( 4.862, 2.423, -8.831) ( 0.07, 0.22, 0.11)
177: bond ( 2.541, -4.385, -6.934) ( 2.542, -4.381, -6.924) ( 0.05, 0.08, 0.13)
177: angle ( 6.028, 7.272, -2.389) ( 6.030, 7.274, -2.388) ( 0.03, 0.02, 0.03)
177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -5.260, -1.149, 0.216) ( -5.260, -1.149, 0.216) ( 0.00, 0.00, 0.00)
177: electro ( 1.549, 0.680, 0.265) ( 1.549, 0.680, 0.265) ( 0.00, 0.00, 0.00)
177: 34 ( -0.628, 0.434, 8.528) ( -0.625, 0.440, 8.538) ( 0.16, 0.28, 0.11)
177: bond ( 0.251, -3.966, 5.301) ( 0.251, -3.961, 5.311) ( 0.00, 0.13, 0.17)
177: angle ( 0.170, 4.417, 3.287) ( 0.173, 4.419, 3.287) ( 0.04, 0.03, 0.02)
177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -1.706, -0.232, -1.036) ( -1.706, -0.232, -1.036) ( 0.00, 0.00, 0.00)
177: electro ( 0.657, 0.214, 0.976) ( 0.657, 0.214, 0.976) ( 0.00, 0.00, 0.00)
177: 35 ( 8.248, 6.901, -0.584) ( 8.255, 6.911, -0.583) ( 0.09, 0.15, 0.09)
177: bond ( 5.924, 8.036, -0.594) ( 5.929, 8.045, -0.594) ( 0.08, 0.12, 0.00)
177: angle ( 1.921, -1.386, 0.451) ( 1.924, -1.384, 0.451) ( 0.12, 0.08, 0.00)
177: torsion ( 0.038, -0.054, -0.357) ( 0.038, -0.054, -0.355) ( 0.00, 0.00, 0.05)
177: oop ( 0.004, -0.006, -0.040) ( 0.004, -0.006, -0.040) ( 0.00, 0.00, 0.00)
177: vdw ( 0.584, 0.227, 0.036) ( 0.584, 0.227, 0.036) ( 0.00, 0.00, 0.00)
177: electro ( -0.224, 0.084, -0.081) ( -0.224, 0.084, -0.081) ( 0.00, 0.00, 0.00)
177: 36 (-11.234, 3.388, -2.136) (-11.220, 3.392, -2.134) ( 0.13, 0.11, 0.08)
177: bond (-12.281, 1.560, -1.568) (-12.267, 1.560, -1.568) ( 0.11, 0.02, 0.02)
177: angle ( 0.218, 1.503, -0.206) ( 0.218, 1.506, -0.206) ( 0.00, 0.22, 0.00)
177: torsion ( 0.040, -0.057, -0.375) ( 0.040, -0.057, -0.373) ( 0.00, 0.00, 0.05)
177: oop ( -0.001, 0.001, 0.007) ( -0.001, 0.001, 0.007) ( 0.00, 0.00, 0.00)
177: vdw ( 0.374, 0.156, 0.019) ( 0.374, 0.156, 0.019) ( 0.00, 0.00, 0.00)
177: electro ( 0.414, 0.226, -0.013) ( 0.414, 0.226, -0.013) ( 0.00, 0.00, 0.00)
177: 37 ( -7.663, 9.470, -2.292) ( -7.657, 9.482, -2.290) ( 0.07, 0.13, 0.08)
177: bond ( -5.129, 11.363, -2.288) ( -5.126, 11.374, -2.287) ( 0.05, 0.10, 0.02)
177: angle ( -2.392, -1.097, -0.098) ( -2.389, -1.097, -0.098) ( 0.12, 0.05, 0.00)
177: torsion ( -0.006, 0.008, 0.049) ( -0.006, 0.008, 0.051) ( 0.00, 0.00, 0.01)
177: oop ( 0.004, -0.005, -0.036) ( 0.004, -0.005, -0.036) ( 0.00, 0.00, 0.00)
177: vdw ( -0.035, -0.400, 0.057) ( -0.035, -0.400, 0.057) ( 0.00, 0.00, 0.00)
177: electro ( -0.105, -0.398, 0.023) ( -0.105, -0.398, 0.023) ( 0.00, 0.00, 0.00)
177: 38 ( -7.103, -7.577, 1.149) ( -7.095, -7.567, 1.150) ( 0.10, 0.14, 0.13)
177: bond ( -6.172, -8.092, 0.595) ( -6.167, -8.083, 0.595) ( 0.09, 0.11, 0.00)
177: angle ( -0.200, 0.150, 0.009) ( -0.197, 0.151, 0.009) ( 0.04, 0.02, 0.00)
177: torsion ( -0.081, 0.120, 0.791) ( -0.081, 0.120, 0.793) ( 0.00, 0.00, 0.11)
177: oop ( 0.007, -0.010, -0.065) ( 0.007, -0.010, -0.065) ( 0.00, 0.00, 0.00)
177: vdw ( -0.021, -0.614, 0.092) ( -0.021, -0.614, 0.092) ( 0.00, 0.00, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qu6_857.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qu9_eug.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qum_tag.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qv4_qv4.sdf
177: electro ( -0.636, 0.869, -0.272) ( -0.636, 0.869, -0.272) ( 0.00, 0.00, 0.00)
177: 39 ( 14.544, -46.771, 5.984) ( 14.549, -46.755, 5.985) ( 0.03, 0.03, 0.02)
177: bond (-11.935, -42.857, 4.341) (-11.933, -42.841, 4.341) ( 0.01, 0.04, 0.01)
177: angle ( 34.112, -9.074, 4.235) ( 34.116, -9.073, 4.235) ( 0.01, 0.00, 0.00)
177: torsion ( 0.147, -0.213, -1.697) ( 0.147, -0.213, -1.696) ( 0.00, 0.00, 0.03)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 2.255, -1.843, 0.086) ( 2.255, -1.843, 0.086) ( 0.00, 0.00, 0.00)
177: electro (-10.036, 7.216, -0.981) (-10.036, 7.216, -0.980) ( 0.00, 0.00, 0.00)
177: ok 2 # gradients
177: ok 3 # energy
177:
177: V A L I D A T E G R A D I E N T S
177:
177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
177: ----------------------------------------------------------------------------------------
177: 1 ( -2.416, 1.336, -0.580) ( -2.381, 1.366, -0.572) ( 1.47, 2.25, 0.45)
177: bond ( 1.668, 2.101, 0.514) ( 1.697, 2.122, 0.516) ( 1.75, 1.00, 0.10)
177: angle ( -2.813, 0.148, -0.737) ( -2.807, 0.157, -0.737) ( 0.22, 0.13, 0.03)
177: torsion ( -0.004, -0.000, 0.007) ( -0.003, -0.000, 0.013) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.503, -0.363, -0.145) ( -0.503, -0.363, -0.145) ( 0.00, 0.00, 0.00)
177: electro ( -0.764, -0.550, -0.219) ( -0.764, -0.550, -0.219) ( 0.00, 0.00, 0.00)
177: 2 (-20.144, -28.711, -6.120) (-20.107, -28.679, -6.117) ( 0.18, 0.11, 0.05)
177: bond (-23.264, -13.153, -6.554) (-23.234, -13.130, -6.552) ( 0.13, 0.17, 0.03)
177: angle ( 3.116, -15.559, 0.458) ( 3.122, -15.549, 0.455) ( 0.20, 0.06, 0.16)
177: torsion ( 0.005, 0.001, -0.024) ( 0.005, 0.001, -0.020) ( 0.00, 0.00, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: 3 ( -4.496, -1.207, -1.210) ( -4.490, -1.196, -1.209) ( 0.14, 0.89, 0.14)
177: bond ( -1.865, -2.844, -0.582) ( -1.861, -2.835, -0.582) ( 0.23, 0.34, 0.02)
177: angle ( -1.717, 1.210, -0.414) ( -1.715, 1.211, -0.414) ( 0.12, 0.08, 0.01)
177: torsion ( -0.004, -0.000, 0.013) ( -0.004, -0.000, 0.014) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.757, 0.117, -0.196) ( -0.757, 0.117, -0.196) ( 0.00, 0.00, 0.00)
177: electro ( -0.153, 0.311, -0.031) ( -0.153, 0.311, -0.031) ( 0.00, 0.00, 0.00)
177: 4 ( -0.619, 3.694, -0.063) ( -0.613, 3.706, -0.062) ( 0.34, 0.32, 0.01)
177: bond ( -0.396, 0.739, -0.080) ( -0.393, 0.750, -0.080) ( 0.12, 0.83, 0.00)
177: angle ( 4.743, 2.628, 1.337) ( 4.745, 2.629, 1.337) ( 0.05, 0.03, 0.01)
177: torsion ( 0.005, 0.001, -0.019) ( 0.005, 0.001, -0.018) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -5.367, -0.181, -1.422) ( -5.367, -0.181, -1.422) ( 0.00, 0.00, 0.00)
177: electro ( 0.397, 0.506, 0.121) ( 0.397, 0.506, 0.121) ( 0.00, 0.00, 0.00)
177: 5 ( 14.833, -8.003, 3.652) ( 14.839, -7.991, 3.654) ( 0.04, 0.15, 0.04)
177: bond ( 6.026, -12.251, 1.200) ( 6.028, -12.240, 1.200) ( 0.05, 0.09, 0.00)
177: angle ( 7.069, 3.677, 1.984) ( 7.072, 3.677, 1.984) ( 0.04, 0.02, 0.01)
177: torsion ( 0.002, 0.000, -0.009) ( 0.002, 0.000, -0.008) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 0.795, -0.091, 0.207) ( 0.795, -0.091, 0.207) ( 0.00, 0.00, 0.00)
177: electro ( 0.941, 0.663, 0.270) ( 0.941, 0.663, 0.270) ( 0.00, 0.00, 0.00)
177: 6 ( 84.204, 153.028, 26.891) ( 84.228, 153.069, 26.875) ( 0.03, 0.03, 0.06)
177: bond ( 97.856, 137.509, 30.243) ( 97.875, 137.547, 30.246) ( 0.02, 0.03, 0.01)
177: angle (-19.851, 15.136, -5.020) (-19.847, 15.139, -5.039) ( 0.02, 0.02, 0.37)
177: torsion ( -0.005, -0.001, 0.018) ( -0.005, -0.001, 0.018) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 5.516, 0.198, 1.462) ( 5.516, 0.198, 1.462) ( 0.00, 0.00, 0.00)
177: electro ( 0.688, 0.186, 0.188) ( 0.688, 0.186, 0.188) ( 0.00, 0.00, 0.00)
177: 7 (-71.490, -120.302, -22.565) (-71.475, -120.275, -22.569) ( 0.02, 0.02, 0.02)
177: bond (-80.126, -112.242, -24.749) (-80.112, -112.215, -24.747) ( 0.02, 0.02, 0.01)
177: angle ( 9.429, -7.265, 2.419) ( 9.430, -7.264, 2.413) ( 0.01, 0.01, 0.23)
177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 0.316, 0.320, 0.094) ( 0.316, 0.320, 0.094) ( 0.00, 0.00, 0.00)
177: electro ( -1.109, -1.116, -0.328) ( -1.109, -1.116, -0.328) ( 0.00, 0.00, 0.00)
177: ok 4 # gradients
177: ok 5 # energy
177:
177: V A L I D A T E G R A D I E N T S
177:
177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
177: ----------------------------------------------------------------------------------------
177: 1 (-15.578, 12.843, -21.710) (-15.551, 12.869, -21.683) ( 0.17, 0.20, 0.12)
177: bond (-23.897, 0.009, -0.241) (-23.879, 0.028, -0.222) ( 0.08, 0.02, 0.45)
177: angle ( 9.184, 9.468, -16.237) ( 9.192, 9.475, -16.229) ( 0.09, 0.07, 0.05)
177: torsion ( -0.724, 3.315, -5.141) ( -0.724, 3.316, -5.141) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 0.085, -0.028, 0.049) ( 0.085, -0.028, 0.049) ( 0.00, 0.00, 0.00)
177: electro ( -0.226, 0.080, -0.140) ( -0.226, 0.080, -0.140) ( 0.00, 0.00, 0.00)
177: 2 ( 66.444, -20.112, 34.103) ( 66.479, -20.099, 34.137) ( 0.05, 0.07, 0.10)
177: bond ( 80.756, -4.206, 7.454) ( 80.781, -4.197, 7.481) ( 0.03, 0.23, 0.37)
177: angle (-14.451, -14.681, 25.955) (-14.441, -14.678, 25.961) ( 0.07, 0.02, 0.02)
177: torsion ( 0.139, -1.225, 0.694) ( 0.139, -1.224, 0.694) ( 0.00, 0.09, 0.03)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: 3 (-29.182, -26.066, 44.177) (-29.173, -26.060, 44.194) ( 0.03, 0.02, 0.04)
177: bond (-25.038, -24.585, 42.258) (-25.032, -24.579, 42.274) ( 0.02, 0.02, 0.04)
177: angle ( -9.303, 2.374, -4.127) ( -9.300, 2.375, -4.126) ( 0.03, 0.01, 0.02)
177: torsion ( 0.000, -0.282, -0.164) ( 0.000, -0.282, -0.164) ( 0.00, 0.01, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 5.203, 0.230, -0.381) ( 5.203, 0.230, -0.381) ( 0.00, 0.00, 0.00)
177: electro ( -0.044, -3.803, 6.591) ( -0.044, -3.803, 6.591) ( 0.00, 0.00, 0.00)
177: 4 ( 24.918, 38.241, -61.839) ( 24.953, 38.251, -61.810) ( 0.14, 0.03, 0.05)
177: bond (-28.645, 29.006, -49.921) (-28.619, 29.013, -49.899) ( 0.09, 0.03, 0.04)
177: angle ( 48.649, 7.158, -13.750) ( 48.659, 7.159, -13.745) ( 0.02, 0.02, 0.04)
177: torsion ( 0.017, 2.352, 1.351) ( 0.017, 2.354, 1.352) ( 0.00, 0.07, 0.04)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 7.319, -0.635, 1.111) ( 7.319, -0.635, 1.111) ( 0.00, 0.00, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qwd_4am.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qwe_gna.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qwg_g28.sdf
174: ok 263 # charge
174: ok 264 # charge
174: ok 265 # charge
174: ok 266 # charge
174: ok 267 # charge
174: ok 268 # charge
174: ok 269 # charge
174: ok 270 # charge
174: ok 271 # charge
174: ok 272 # charge
174: ok 273 # dipole
174: ok 274 # charge
174: ok 275 # charge
174: ok 276 # charge
174: ok 277 # charge
174: ok 278 # charge
174: ok 279 # charge
174: ok 280 # charge
174: ok 281 # charge
174: ok 282 # charge
174: ok 283 # charge
174: ok 284 # charge
174: ok 285 # charge
174: ok 286 # charge
174: ok 287 # charge
174: ok 288 # charge
174: ok 289 # charge
174: ok 290 # charge
174: ok 291 # charge
174: ok 292 # charge
174: ok 293 # charge
174: ok 294 # charge
174: ok 295 # charge
174: ok 296 # charge
174: ok 297 # charge
174: ok 298 # charge
174: ok 299 # charge
174: ok 300 # charge
174: ok 301 # charge
174: ok 302 # charge
174: ok 303 # charge
174: ok 304 # charge
174: ok 305 # charge
174: ok 306 # charge
174: ok 307 # charge
174: ok 308 # charge
174: ok 309 # charge
174: ok 310 # charge
174: ok 311 # charge
174: ok 312 # charge
174: ok 313 # charge
174: ok 314 # charge
174: ok 315 # charge
174: ok 316 # charge
174: ok 317 # charge
174: ok 318 # charge
174: ok 319 # charge
174: ok 320 # charge
174: ok 321 # charge
174: ok 322 # charge
174: ok 323 # charge
174: ok 324 # charge
174: ok 325 # charge
174: ok 326 # charge
174: ok 327 # charge
174: ok 328 # charge
174: ok 329 # charge
174: ok 330 # charge
174: ok 331 # charge
174: ok 332 # charge
174: ok 333 # charge
174: ok 334 # charge
174: ok 335 # charge
174: ok 336 # charge
174: ok 337 # charge
174: ok 338 # charge
174: ok 339 # charge
174: ok 340 # charge
174: ok 341 # charge
174: ok 342 # charge
174: ok 343 # charge
174: ok 344 # charge
174: ok 345 # charge
174: ok 346 # charge
174: ok 347 # charge
174: ok 348 # dipole
174: ok 349 # charge
174: ok 350 # charge
174: ok 351 # charge
174: ok 352 # charge
174: ok 353 # charge
174: ok 354 # charge
174: ok 355 # charge
174: ok 356 # charge
174: ok 357 # charge
174: ok 358 # charge
174: ok 359 # charge
174: ok 360 # charge
174: ok 361 # charge
174: ok 362 # charge
174: ok 363 # charge
174: ok 364 # charge
174: ok 365 # charge
174: ok 366 # charge
174: ok 367 # charge
174: ok 368 # charge
174: ok 369 # charge
174: ok 370 # charge
174: ok 371 # charge
174: ok 372 # charge
174: ok 373 # charge
174: ok 374 # charge
174: ok 375 # charge
174: ok 376 # charge
174: ok 377 # charge
174: ok 378 # charge
174: ok 379 # charge
174: ok 380 # charge
174: ok 381 # charge
174: ok 382 # charge
174: ok 383 # charge
174: ok 384 # charge
174: ok 385 # charge
174: ok 386 # charge
174: ok 387 # charge
174: ok 388 # charge
174: ok 389 # charge
174: ok 390 # charge
174: ok 391 # dipole
174: ok 392 # charge
174: ok 393 # charge
174: ok 394 # charge
174: ok 395 # charge
174: ok 396 # charge
174: ok 397 # charge
174: ok 398 # charge
174: ok 399 # charge
174: ok 400 # charge
174: ok 401 # charge
174: ok 402 # charge
174: ok 403 # charge
174: ok 404 # charge
174: ok 405 # charge
174: ok 406 # charge
174: ok 407 # charge
174: ok 408 # charge
174: ok 409 # charge
174: ok 410 # charge
174: ok 411 # charge
174: ok 412 # charge
174: ok 413 # charge
174: ok 414 # charge
174: ok 415 # charge
174: ok 416 # charge
174: ok 417 # charge
174: ok 418 # charge
174: ok 419 # charge
174: ok 420 # charge
174: ok 421 # charge
174: ok 422 # charge
174: ok 423 # charge
174: ok 424 # charge
174: ok 425 # charge
174: ok 426 # charge
174: ok 427 # charge
174: ok 428 # charge
174: ok 429 # dipole
174: ok 430 # charge
174: ok 431 # charge
174: ok 432 # charge
174: ok 433 # charge
174: ok 434 # charge
174: ok 435 # charge
174: ok 436 # charge
174: ok 437 # charge
174: ok 438 # charge
174: ok 439 # charge
174: ok 440 # charge
174: ok 441 # charge
174: ok 442 # charge
174: ok 443 # charge
174: ok 444 # charge
174: ok 445 # charge
174: ok 446 # charge
174: ok 447 # charge
174: ok 448 # charge
174: ok 449 # charge
174: ok 450 # charge
174: ok 451 # charge
174: ok 452 # charge
174: ok 453 # charge
174: ok 454 # charge
174: ok 455 # charge
174: ok 456 # charge
174: ok 457 # charge
174: ok 458 # charge
174: ok 459 # charge
174: ok 460 # charge
174: ok 461 # charge
174: ok 462 # charge
174: ok 463 # charge
174: ok 464 # charge
174: ok 465 # charge
174: ok 466 # charge
174: ok 467 # charge
174: ok 468 # charge
174: ok 469 # dipole
174: ok 470 # charge
174: ok 471 # charge
174: ok 472 # charge
174: ok 473 # charge
174: ok 474 # charge
174: ok 475 # charge
174: ok 476 # charge
174: ok 477 # charge
174: ok 478 # charge
174: ok 479 # charge
174: ok 480 # charge
174: ok 481 # charge
174: ok 482 # charge
174: ok 483 # charge
174: ok 484 # charge
174: ok 485 # charge
174: ok 486 # charge
174: ok 487 # charge
174: ok 488 # charge
174: ok 489 # charge
174: ok 490 # charge
174: ok 491 # charge
174: ok 492 # charge
174: ok 493 # charge
174: ok 494 # charge
174: ok 495 # charge
174: ok 496 # charge
174: ok 497 # charge
174: ok 498 # charge
174: ok 499 # charge
174: ok 500 # charge
174: ok 501 # charge
174: ok 502 # charge
174: ok 503 # dipole
174: ok 504 # charge
174: ok 505 # charge
174: ok 506 # charge
174: ok 507 # charge
174: ok 508 # charge
174: ok 509 # charge
174: ok 510 # charge
174: ok 511 # charge
174: ok 512 # charge
174: ok 513 # charge
174: ok 514 # charge
174: ok 515 # charge
174: ok 516 # charge
174: ok 517 # charge
174: ok 518 # charge
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qwi_g20.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qx8_ml2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qyk_npv.sdf
177: electro ( -2.422, 0.360, -0.629) ( -2.422, 0.360, -0.629) ( 0.00, 0.00, 0.00)
177: 5 (-21.265, 6.874, -14.158) (-21.258, 6.878, -14.147) ( 0.03, 0.06, 0.08)
177: bond ( 1.241, 1.282, -2.290) ( 1.244, 1.286, -2.280) ( 0.26, 0.26, 0.46)
177: angle (-24.505, 6.123, -9.921) (-24.502, 6.123, -9.921) ( 0.01, 0.00, 0.00)
177: torsion ( -0.015, -1.247, -0.712) ( -0.015, -1.247, -0.712) ( 0.00, 0.04, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.129, 0.078, -0.137) ( -0.129, 0.078, -0.137) ( 0.00, 0.00, 0.00)
177: electro ( 2.143, 0.638, -1.097) ( 2.143, 0.638, -1.097) ( 0.00, 0.00, 0.00)
177: 6 ( -9.157, -4.798, 7.257) ( -9.140, -4.797, 7.260) ( 0.19, 0.03, 0.04)
177: bond ( -9.043, -0.339, 0.462) ( -9.026, -0.339, 0.462) ( 0.19, 0.00, 0.00)
177: angle ( 0.755, -5.921, 10.394) ( 0.755, -5.921, 10.396) ( 0.00, 0.02, 0.03)
177: torsion ( 0.003, -0.460, -0.269) ( 0.003, -0.459, -0.269) ( 0.00, 0.02, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.127, 0.070, -0.122) ( -0.127, 0.070, -0.122) ( 0.00, 0.00, 0.00)
177: electro ( -0.745, 1.852, -3.207) ( -0.745, 1.852, -3.207) ( 0.00, 0.00, 0.00)
177: 7 ( -5.958, 3.771, 5.961) ( -5.955, 3.784, 5.963) ( 0.06, 0.35, 0.04)
177: bond ( 0.880, 2.996, -0.063) ( 0.882, 3.009, -0.063) ( 0.10, 0.43, 0.00)
177: angle ( -3.718, 1.192, 4.962) ( -3.716, 1.192, 4.964) ( 0.06, 0.01, 0.04)
177: torsion ( 0.288, -0.026, 2.823) ( 0.288, -0.026, 2.823) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -3.634, -0.831, -1.163) ( -3.634, -0.831, -1.163) ( 0.00, 0.00, 0.00)
177: electro ( 0.226, 0.440, -0.598) ( 0.226, 0.440, -0.598) ( 0.00, 0.00, 0.00)
177: 8 ( -5.916, -7.067, -0.309) ( -5.912, -7.062, -0.298) ( 0.06, 0.06, 0.33)
177: bond ( 0.875, -1.405, -2.611) ( 0.876, -1.402, -2.601) ( 0.10, 0.21, 0.39)
177: angle ( -3.642, -4.939, 1.435) ( -3.639, -4.938, 1.436) ( 0.06, 0.03, 0.04)
177: torsion ( 0.292, -2.437, 1.412) ( 0.292, -2.437, 1.412) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -3.658, 1.415, 0.141) ( -3.658, 1.415, 0.141) ( 0.00, 0.00, 0.00)
177: electro ( 0.217, 0.299, -0.686) ( 0.217, 0.299, -0.686) ( 0.00, 0.00, 0.00)
177: 9 ( -4.447, -3.770, 6.375) ( -4.443, -3.765, 6.384) ( 0.11, 0.12, 0.15)
177: bond ( 2.770, -2.821, 4.838) ( 2.773, -2.818, 4.847) ( 0.10, 0.10, 0.18)
177: angle ( -3.009, -0.788, 1.262) ( -3.008, -0.787, 1.263) ( 0.06, 0.13, 0.07)
177: torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -5.059, -0.299, 0.503) ( -5.059, -0.299, 0.503) ( 0.00, 0.00, 0.00)
177: electro ( 0.851, 0.134, -0.232) ( 0.851, 0.134, -0.232) ( 0.00, 0.00, 0.00)
177: ok 6 # gradients
177: ok 7 # energy
177:
177: V A L I D A T E G R A D I E N T S
177:
177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
177: ----------------------------------------------------------------------------------------
177: 1 ( 67.160, 2.206, 24.780) ( 67.186, 2.233, 24.806) ( 0.04, 1.22, 0.10)
177: bond ( 22.644, -16.648, 11.930) ( 22.661, -16.629, 11.948) ( 0.08, 0.11, 0.15)
177: angle ( 37.185, 11.973, 6.180) ( 37.193, 11.982, 6.187) ( 0.02, 0.07, 0.12)
177: torsion ( -1.785, 2.458, 6.015) ( -1.785, 2.458, 6.015) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 8.865, 3.684, 0.918) ( 8.865, 3.684, 0.918) ( 0.00, 0.00, 0.00)
177: electro ( 0.251, 0.738, -0.263) ( 0.251, 0.738, -0.263) ( 0.00, 0.00, 0.00)
177: 2 (-54.056, -12.659, -38.296) (-54.035, -12.646, -38.291) ( 0.04, 0.10, 0.01)
177: bond (-48.851, -1.807, -13.473) (-48.831, -1.800, -13.471) ( 0.04, 0.40, 0.02)
177: angle (-10.253, -3.726, -7.605) (-10.252, -3.720, -7.603) ( 0.01, 0.15, 0.03)
177: torsion ( 5.048, -7.126, -17.218) ( 5.048, -7.126, -17.217) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: 3 ( -9.462, 3.054, -6.871) ( -9.460, 3.067, -6.868) ( 0.03, 0.45, 0.04)
177: bond ( 0.187, 4.023, 0.769) ( 0.187, 4.037, 0.769) ( 0.00, 0.34, 0.04)
177: angle (-24.568, 2.112, -5.117) (-24.566, 2.112, -5.115) ( 0.01, 0.00, 0.04)
177: torsion ( 2.570, 0.608, -3.814) ( 2.570, 0.608, -3.814) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 9.035, -3.284, 1.316) ( 9.036, -3.284, 1.316) ( 0.00, 0.00, 0.00)
177: electro ( 3.314, -0.405, -0.025) ( 3.314, -0.405, -0.025) ( 0.00, 0.00, 0.00)
177: 4 ( -0.929, 4.323, 5.355) ( -0.918, 4.327, 5.359) ( 1.02, 0.09, 0.07)
177: bond ( -2.129, -0.870, 0.925) ( -2.119, -0.868, 0.927) ( 0.49, 0.15, 0.18)
177: angle ( -0.029, 1.460, 1.303) ( -0.028, 1.462, 1.305) ( 0.00, 0.14, 0.14)
177: torsion ( 0.179, 3.113, 3.325) ( 0.179, 3.114, 3.325) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.066, -0.008, -0.008) ( -0.066, -0.008, -0.008) ( 0.00, 0.00, 0.00)
177: electro ( 1.117, 0.628, -0.190) ( 1.117, 0.628, -0.190) ( 0.00, 0.00, 0.00)
177: 5 ( -7.077, -6.899, 0.843) ( -7.075, -6.896, 0.857) ( 0.03, 0.04, 1.16)
177: bond ( 0.021, -0.314, -1.873) ( 0.021, -0.313, -1.860) ( 0.00, 0.01, 0.73)
177: angle ( -6.502, -3.846, 0.573) ( -6.499, -3.843, 0.573) ( 0.03, 0.06, 0.00)
177: torsion ( -2.778, -3.682, 0.588) ( -2.778, -3.682, 0.588) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 0.685, 0.034, 0.553) ( 0.685, 0.034, 0.553) ( 0.00, 0.00, 0.00)
177: electro ( 1.496, 0.908, 1.002) ( 1.496, 0.908, 1.002) ( 0.00, 0.00, 0.00)
177: 6 (-17.237, 28.530, -1.904) (-17.205, 28.562, -1.894) ( 0.19, 0.11, 0.55)
177: bond ( -4.210, 31.977, -15.446) ( -4.178, 32.002, -15.437) ( 0.75, 0.08, 0.06)
177: angle ( 1.764, -12.053, 5.716) ( 1.765, -12.047, 5.717) ( 0.01, 0.05, 0.02)
177: torsion ( -3.310, 4.741, 11.339) ( -3.310, 4.741, 11.339) ( 0.00, 0.00, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -7.040, 3.119, -1.982) ( -7.040, 3.120, -1.982) ( 0.00, 0.00, 0.00)
177: electro ( -4.442, 0.747, -1.531) ( -4.442, 0.747, -1.531) ( 0.00, 0.00, 0.00)
177: 7 ( 39.537, -11.561, 18.250) ( 39.556, -11.555, 18.255) ( 0.05, 0.05, 0.03)
177: bond ( 32.188, -14.882, 16.406) ( 32.207, -14.877, 16.411) ( 0.06, 0.03, 0.03)
177: angle ( 2.414, 4.058, -1.058) ( 2.414, 4.059, -1.058) ( 0.02, 0.04, 0.01)
177: torsion ( -0.273, 0.396, 0.895) ( -0.273, 0.396, 0.895) ( 0.00, 0.00, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 0.203, -0.065, 0.084) ( 0.203, -0.065, 0.084) ( 0.00, 0.00, 0.00)
177: electro ( 5.005, -1.067, 1.924) ( 5.005, -1.067, 1.924) ( 0.00, 0.00, 0.00)
177: 8 (-18.049, -7.109, -2.227) (-18.049, -7.091, -2.224) ( 0.00, 0.24, 0.17)
177: bond ( 0.051, -1.569, 0.709) ( 0.051, -1.551, 0.712) ( 0.00, 1.10, 0.26)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qzr_s79.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qzs_250.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qzz_emf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r0u_m54.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r0y_aly.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r1n_epl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r1p_dpj.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r2l_pb9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r2w_4pg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r3m_scx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r3n_scz.sdf
177: angle ( -0.026, -0.004, -0.006) ( -0.026, -0.004, -0.006) ( 0.00, 0.00, 0.00)
177: torsion ( 0.349, -0.508, -1.131) ( 0.349, -0.508, -1.131) ( 0.00, 0.00, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw (-11.682, -3.480, -0.882) (-11.682, -3.480, -0.882) ( 0.00, 0.00, 0.00)
177: electro ( -6.742, -1.548, -0.918) ( -6.742, -1.548, -0.918) ( 0.00, 0.00, 0.00)
177: ok 8 # gradients
177: ok 9 # energy
177:
177: V A L I D A T E G R A D I E N T S
177:
177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
177: ----------------------------------------------------------------------------------------
177: 1 ( 52.387, -74.873, 129.946) ( 52.410, -74.851, 129.962) ( 0.04, 0.03, 0.01)
177: bond ( 44.647, -63.177, 109.681) ( 44.664, -63.162, 109.690) ( 0.04, 0.02, 0.01)
177: angle ( 7.753, -11.692, 20.276) ( 7.758, -11.686, 20.282) ( 0.07, 0.05, 0.03)
177: torsion ( -0.013, -0.004, -0.010) ( -0.013, -0.004, -0.010) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: 2 ( -3.482, 5.998, -10.520) ( -3.455, 6.026, -10.493) ( 0.79, 0.46, 0.26)
177: bond ( -2.128, 0.003, 0.008) ( -2.108, 0.023, 0.029) ( 0.92, 0.01, 0.02)
177: angle ( -6.969, 4.291, -7.559) ( -6.962, 4.299, -7.552) ( 0.11, 0.18, 0.09)
177: torsion ( -0.000, 0.006, -0.002) ( 0.000, 0.006, -0.002) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 5.786, 1.739, -3.039) ( 5.786, 1.739, -3.039) ( 0.00, 0.01, 0.00)
177: electro ( -0.172, -0.041, 0.071) ( -0.172, -0.041, 0.071) ( 0.00, 0.00, 0.00)
177: 3 (-13.747, 4.615, -10.582) (-13.719, 4.643, -10.554) ( 0.21, 0.59, 0.26)
177: bond ( 0.559, 1.981, -0.095) ( 0.579, 2.001, -0.075) ( 1.12, 0.99, 0.19)
177: angle ( -1.658, 7.834, -7.537) ( -1.651, 7.842, -7.530) ( 0.46, 0.10, 0.09)
177: torsion ( 0.006, -0.002, 0.014) ( 0.006, -0.002, 0.014) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw (-12.755, -5.343, -3.034) (-12.755, -5.343, -3.034) ( 0.00, 0.00, 0.00)
177: electro ( 0.101, 0.145, 0.071) ( 0.101, 0.145, 0.071) ( 0.00, 0.00, 0.00)
177: 4 (-13.936, 6.910, -9.592) (-13.908, 6.938, -9.565) ( 0.20, 0.40, 0.28)
177: bond ( 0.682, -0.990, -1.830) ( 0.702, -0.970, -1.810) ( 1.37, 1.98, 1.08)
177: angle ( -1.826, 2.713, -10.797) ( -1.818, 2.721, -10.789) ( 0.42, 0.27, 0.07)
177: torsion ( -0.001, 0.005, -0.004) ( -0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw (-12.893, 5.316, 3.128) (-12.892, 5.316, 3.128) ( 0.00, 0.00, 0.00)
177: electro ( 0.101, -0.134, -0.090) ( 0.101, -0.134, -0.090) ( 0.00, 0.00, 0.00)
177: 5 (-25.904, 128.140, -0.201) (-25.900, 128.153, -0.199) ( 0.02, 0.01, 0.05)
177: bond (-44.104, 124.539, -0.001) (-44.102, 124.552, 0.000) ( 0.00, 0.01, 0.00)
177: angle ( 2.105, 0.746, -0.030) ( 2.107, 0.746, -0.028) ( 0.09, 0.02, 0.01)
177: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 15.081, 2.805, 0.042) ( 15.081, 2.805, 0.042) ( 0.00, 0.00, 0.00)
177: electro ( 1.014, 0.050, -0.212) ( 1.014, 0.050, -0.212) ( 0.00, 0.00, 0.00)
177: 6 (-41.125, -62.438, 108.322) (-41.121, -62.433, 108.332) ( 0.01, 0.01, 0.01)
177: bond (-44.022, -62.301, 107.873) (-44.020, -62.298, 107.882) ( 0.00, 0.01, 0.01)
177: angle ( 2.401, -0.335, 0.787) ( 2.403, -0.333, 0.788) ( 0.08, 0.05, 0.05)
177: torsion ( -0.000, 0.002, 0.001) ( 0.000, 0.002, 0.001) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.085, -0.035, 0.060) ( -0.085, -0.035, 0.060) ( 0.00, 0.00, 0.00)
177: electro ( 0.580, 0.231, -0.400) ( 0.580, 0.231, -0.400) ( 0.00, 0.00, 0.00)
177: 7 (-25.293, -63.902, -111.322) (-25.288, -63.897, -111.312) ( 0.02, 0.01, 0.01)
177: bond (-44.001, -62.281, -107.920) (-43.999, -62.278, -107.911) ( 0.00, 0.01, 0.01)
177: angle ( 2.450, -0.318, -0.818) ( 2.452, -0.317, -0.817) ( 0.08, 0.05, 0.05)
177: torsion ( -0.000, -0.004, 0.002) ( 0.000, -0.004, 0.002) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 15.243, -1.456, -2.437) ( 15.244, -1.456, -2.437) ( 0.00, 0.00, 0.00)
177: electro ( 1.015, 0.158, -0.150) ( 1.015, 0.158, -0.150) ( 0.00, 0.00, 0.00)
177: 8 (130.829, -5.135, -1.747) (130.843, -5.132, -1.745) ( 0.01, 0.06, 0.15)
177: bond (132.182, -0.001, -0.001) (132.197, 0.000, 0.000) ( 0.01, 0.00, 0.00)
177: angle ( -0.000, -2.186, -0.045) ( 0.000, -2.183, -0.043) ( 0.00, 0.10, 0.01)
177: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.859, -2.328, -1.348) ( -0.859, -2.328, -1.348) ( 0.00, 0.00, 0.00)
177: electro ( -0.495, -0.621, -0.353) ( -0.495, -0.621, -0.353) ( 0.00, 0.00, 0.00)
177: 9 (-47.847, 57.535, 107.082) (-47.843, 57.540, 107.092) ( 0.01, 0.01, 0.01)
177: bond (-44.022, 62.294, 107.873) (-44.020, 62.298, 107.882) ( 0.00, 0.01, 0.01)
177: angle ( -1.070, -2.139, 0.797) ( -1.068, -2.137, 0.798) ( 0.16, 0.08, 0.05)
177: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -2.321, -1.993, -1.141) ( -2.321, -1.993, -1.141) ( 0.00, 0.00, 0.00)
177: electro ( -0.435, -0.628, -0.447) ( -0.435, -0.628, -0.447) ( 0.00, 0.00, 0.00)
177: 10 (-47.394, 54.137, -107.992) (-47.390, 54.143, -107.982) ( 0.01, 0.01, 0.01)
177: bond (-43.959, 62.203, -107.816) (-43.957, 62.206, -107.807) ( 0.00, 0.01, 0.01)
177: angle ( -1.055, -2.187, -0.832) ( -1.053, -2.186, -0.832) ( 0.17, 0.08, 0.05)
177: torsion ( 0.004, -0.002, -0.003) ( 0.004, -0.002, -0.003) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -1.994, -4.924, 0.658) ( -1.994, -4.924, 0.658) ( 0.00, 0.00, 0.00)
177: electro ( -0.391, -0.952, 0.001) ( -0.391, -0.952, 0.001) ( 0.00, 0.00, 0.00)
177: 11 (130.831, 4.001, 3.571) (130.845, 4.004, 3.574) ( 0.01, 0.07, 0.08)
177: bond (132.183, -0.035, -0.070) (132.197, -0.035, -0.070) ( 0.01, 0.00, 0.00)
177: angle ( 0.001, 1.081, 1.938) ( 0.001, 1.083, 1.940) ( 0.00, 0.18, 0.11)
177: torsion ( -0.000, 0.005, -0.003) ( -0.000, 0.005, -0.003) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.859, 2.334, 1.344) ( -0.859, 2.334, 1.344) ( 0.00, 0.00, 0.00)
177: electro ( -0.494, 0.616, 0.362) ( -0.494, 0.616, 0.362) ( 0.00, 0.00, 0.00)
177: 12 (-47.569, 66.412, -100.996) (-47.565, 66.418, -100.985) ( 0.01, 0.01, 0.01)
177: bond (-44.072, 62.288, -107.890) (-44.070, 62.292, -107.881) ( 0.00, 0.01, 0.01)
177: angle ( -1.090, 1.766, 1.465) ( -1.088, 1.768, 1.465) ( 0.16, 0.09, 0.05)
177: torsion ( -0.005, -0.004, 0.000) ( -0.005, -0.004, 0.000) ( 0.00, 0.00, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r3p_3sc.sdf
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -2.011, 1.886, 4.604) ( -2.011, 1.886, 4.604) ( 0.00, 0.00, 0.00)
177: electro ( -0.390, 0.475, 0.826) ( -0.390, 0.475, 0.826) ( 0.00, 0.00, 0.00)
177: 13 (-47.912, -121.563, 3.871) (-47.908, -121.550, 3.874) ( 0.01, 0.01, 0.07)
177: bond (-44.066, -124.643, 0.069) (-44.064, -124.631, 0.070) ( 0.00, 0.01, 0.00)
177: angle ( -1.083, 0.383, 2.316) ( -1.082, 0.384, 2.318) ( 0.16, 0.01, 0.09)
177: torsion ( 0.009, -0.003, 0.005) ( 0.009, -0.003, 0.005) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -2.336, 1.998, 1.161) ( -2.336, 1.998, 1.161) ( 0.00, 0.00, 0.00)
177: electro ( -0.435, 0.702, 0.320) ( -0.435, 0.702, 0.320) ( 0.00, 0.00, 0.00)
177: ok 10 # gradients
177: ok 11 # energy
177:
177: V A L I D A T E G R A D I E N T S
177:
177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
177: ----------------------------------------------------------------------------------------
177: 1 (-271.138, 383.042, -663.507) (-271.125, 383.054, -663.501) ( 0.00, 0.00, 0.00)
177: bond (-217.378, 307.591, -532.902) (-217.370, 307.598, -532.901) ( 0.00, 0.00, 0.00)
177: angle (-53.753, 75.453, -130.601) (-53.749, 75.457, -130.596) ( 0.01, 0.01, 0.00)
177: torsion ( -0.006, -0.002, -0.005) ( -0.006, -0.002, -0.004) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: 2 (770.692, -25.809, 44.488) (770.715, -25.784, 44.512) ( 0.00, 0.10, 0.05)
177: bond (788.238, 0.006, 0.011) (788.254, 0.024, 0.029) ( 0.00, 0.01, 0.02)
177: angle (-26.180, -28.418, 49.021) (-26.173, -28.411, 49.028) ( 0.03, 0.02, 0.01)
177: torsion ( -0.000, 0.003, -0.001) ( 0.000, 0.003, -0.001) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 9.043, 2.698, -4.714) ( 9.043, 2.698, -4.714) ( 0.00, 0.01, 0.00)
177: electro ( -0.409, -0.098, 0.170) ( -0.409, -0.098, 0.170) ( 0.00, 0.00, 0.00)
177: 3 (-246.459, -735.886, 44.420) (-246.434, -735.862, 44.444) ( 0.01, 0.00, 0.05)
177: bond (-263.274, -743.035, -0.093) (-263.257, -743.019, -0.075) ( 0.01, 0.00, 0.16)
177: angle ( 35.493, 15.072, 49.043) ( 35.500, 15.079, 49.050) ( 0.02, 0.05, 0.01)
177: torsion ( 0.003, -0.001, 0.006) ( 0.003, -0.001, 0.006) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw (-18.922, -8.267, -4.707) (-18.922, -8.267, -4.707) ( 0.00, 0.00, 0.00)
177: electro ( 0.241, 0.346, 0.170) ( 0.241, 0.346, 0.170) ( 0.00, 0.00, 0.00)
177: 4 (-246.256, 329.681, 659.355) (-246.231, 329.705, 659.379) ( 0.01, 0.01, 0.00)
177: bond (-262.685, 371.683, 643.520) (-262.668, 371.701, 643.537) ( 0.01, 0.00, 0.00)
177: angle ( 35.311, -49.918, 11.219) ( 35.318, -49.912, 11.226) ( 0.02, 0.01, 0.06)
177: torsion ( -0.001, 0.002, -0.002) ( -0.000, 0.002, -0.002) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw (-19.122, 8.234, 4.833) (-19.122, 8.234, 4.833) ( 0.00, 0.00, 0.00)
177: electro ( 0.241, -0.320, -0.215) ( 0.241, -0.320, -0.215) ( 0.00, 0.00, 0.00)
177: 5 (-11.489, 135.972, -0.102) (-11.484, 135.985, -0.100) ( 0.04, 0.01, 0.02)
177: bond (-45.231, 127.721, -0.001) (-45.228, 127.733, 0.000) ( 0.00, 0.01, 0.00)
177: angle ( 8.533, 3.022, -0.030) ( 8.535, 3.022, -0.028) ( 0.02, 0.01, 0.01)
177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r3q_5sc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r40_20e.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r4f_rie.sdf
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 24.859, 5.186, 0.011) ( 24.859, 5.186, 0.011) ( 0.00, 0.00, 0.00)
177: electro ( 0.350, 0.044, -0.082) ( 0.350, 0.044, -0.082) ( 0.00, 0.00, 0.00)
177: 6 (-36.115, -65.266, 113.222) (-36.111, -65.261, 113.232) ( 0.01, 0.01, 0.01)
177: bond (-45.146, -63.893, 110.628) (-45.144, -63.889, 110.638) ( 0.00, 0.01, 0.01)
177: angle ( 8.798, -1.462, 2.746) ( 8.800, -1.461, 2.747) ( 0.02, 0.10, 0.02)
177: torsion ( -0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 0.037, 0.008, -0.014) ( 0.037, 0.008, -0.014) ( 0.00, 0.00, 0.00)
177: electro ( 0.197, 0.081, -0.140) ( 0.197, 0.081, -0.140) ( 0.00, 0.00, 0.00)
177: 7 (-10.816, -67.901, -118.066) (-10.812, -67.896, -118.056) ( 0.04, 0.01, 0.01)
177: bond (-45.125, -63.872, -110.677) (-45.123, -63.868, -110.667) ( 0.00, 0.01, 0.01)
177: angle ( 8.836, -1.443, -2.772) ( 8.838, -1.442, -2.771) ( 0.02, 0.10, 0.02)
177: torsion ( -0.000, -0.002, 0.001) ( 0.000, -0.002, 0.001) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 25.121, -2.633, -4.539) ( 25.122, -2.633, -4.539) ( 0.00, 0.00, 0.00)
177: electro ( 0.351, 0.049, -0.079) ( 0.351, 0.049, -0.079) ( 0.00, 0.00, 0.00)
177: 8 (133.977, -13.687, -2.770) (133.991, -13.684, -2.767) ( 0.01, 0.02, 0.09)
177: bond (135.558, -0.001, -0.001) (135.572, 0.000, 0.000) ( 0.01, 0.00, 0.00)
177: angle ( -0.000, -9.007, -0.044) ( 0.000, -9.005, -0.042) ( 0.00, 0.02, 0.01)
177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -1.421, -4.461, -2.588) ( -1.421, -4.461, -2.588) ( 0.00, 0.00, 0.00)
177: electro ( -0.160, -0.219, -0.137) ( -0.160, -0.219, -0.137) ( 0.00, 0.00, 0.00)
177: 9 (-54.376, 52.198, 110.874) (-54.372, 52.203, 110.884) ( 0.01, 0.01, 0.01)
177: bond (-45.146, 63.885, 110.628) (-45.144, 63.889, 110.638) ( 0.00, 0.01, 0.01)
177: angle ( -4.271, -7.796, 2.758) ( -4.269, -7.794, 2.759) ( 0.04, 0.02, 0.02)
177: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -4.788, -3.684, -2.353) ( -4.788, -3.684, -2.353) ( 0.00, 0.00, 0.00)
177: electro ( -0.171, -0.208, -0.159) ( -0.171, -0.208, -0.159) ( 0.00, 0.00, 0.00)
177: 10 (-53.750, 46.610, -112.293) (-53.747, 46.615, -112.283) ( 0.01, 0.01, 0.01)
177: bond (-45.082, 63.793, -110.573) (-45.080, 63.796, -110.563) ( 0.00, 0.01, 0.01)
177: angle ( -4.250, -7.836, -2.789) ( -4.249, -7.835, -2.788) ( 0.04, 0.02, 0.02)
177: torsion ( 0.002, -0.001, -0.001) ( 0.002, -0.001, -0.001) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -4.265, -9.021, 1.090) ( -4.265, -9.021, 1.090) ( 0.00, 0.00, 0.00)
177: electro ( -0.155, -0.325, -0.020) ( -0.155, -0.325, -0.020) ( 0.00, 0.00, 0.00)
177: 11 (133.984, 9.161, 10.464) (133.998, 9.163, 10.466) ( 0.01, 0.03, 0.02)
177: bond (135.558, -0.036, -0.072) (135.572, -0.036, -0.071) ( 0.01, 0.00, 0.00)
177: angle ( 0.005, 4.491, 7.842) ( 0.005, 4.493, 7.844) ( 0.00, 0.04, 0.02)
177: torsion ( -0.000, 0.002, -0.001) ( -0.000, 0.002, -0.001) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -1.419, 4.476, 2.574) ( -1.419, 4.476, 2.574) ( 0.00, 0.00, 0.00)
177: electro ( -0.160, 0.228, 0.121) ( -0.160, 0.228, 0.121) ( 0.00, 0.00, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r59_ph0.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r5n_rp5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r5q_1un.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r64_740.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r6w_llb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r6y_llc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r7b_253.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r8o_t5x.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r8p_t6f.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r9c_grd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r9k_sgi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r9m_y11.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r9n_y14.sdf
174: ok 519 # charge
174: ok 520 # charge
174: ok 521 # charge
174: ok 522 # charge
174: ok 523 # charge
174: ok 524 # charge
174: ok 525 # charge
174: ok 526 # charge
174: ok 527 # charge
174: ok 528 # charge
174: ok 529 # charge
174: ok 530 # charge
174: ok 531 # charge
174: ok 532 # charge
174: ok 533 # charge
174: ok 534 # charge
174: ok 535 # dipole
174: ok 536 # charge
174: ok 537 # charge
174: ok 538 # charge
174: ok 539 # charge
174: ok 540 # charge
174: ok 541 # charge
174: ok 542 # charge
174: ok 543 # charge
174: ok 544 # charge
174: ok 545 # charge
174: ok 546 # charge
174: ok 547 # charge
174: ok 548 # charge
174: ok 549 # charge
174: ok 550 # charge
174: ok 551 # charge
174: ok 552 # charge
174: ok 553 # charge
174: ok 554 # charge
174: ok 555 # charge
174: ok 556 # charge
174: ok 557 # charge
174: ok 558 # charge
174: ok 559 # charge
174: ok 560 # charge
174: ok 561 # charge
174: ok 562 # charge
174: ok 563 # dipole
174: ok 564 # charge
174: ok 565 # charge
174: ok 566 # charge
174: ok 567 # charge
174: ok 568 # charge
174: ok 569 # charge
174: ok 570 # charge
174: ok 571 # charge
174: ok 572 # charge
174: ok 573 # charge
174: ok 574 # charge
174: ok 575 # charge
174: ok 576 # charge
174: ok 577 # charge
174: ok 578 # charge
174: ok 579 # charge
174: ok 580 # charge
174: ok 581 # charge
174: ok 582 # charge
174: ok 583 # charge
174: ok 584 # charge
174: ok 585 # charge
174: ok 586 # charge
174: ok 587 # charge
174: ok 588 # charge
174: ok 589 # charge
174: ok 590 # charge
174: ok 591 # charge
174: ok 592 # charge
174: ok 593 # charge
174: ok 594 # charge
174: ok 595 # charge
174: ok 596 # charge
174: ok 597 # charge
174: ok 598 # charge
174: ok 599 # charge
174: ok 600 # charge
174: ok 601 # charge
174: ok 602 # charge
174: ok 603 # charge
174: ok 604 # charge
174: ok 605 # charge
174: ok 606 # charge
174: ok 607 # charge
174: ok 608 # charge
174: ok 609 # charge
174: ok 610 # charge
174: ok 611 # charge
174: ok 612 # charge
174: ok 613 # charge
174: ok 614 # charge
174: ok 615 # charge
174: ok 616 # charge
174: ok 617 # charge
174: ok 618 # charge
174: ok 619 # charge
174: ok 620 # charge
174: ok 621 # charge
174: ok 622 # charge
174: ok 623 # charge
174: ok 624 # charge
174: ok 625 # charge
174: ok 626 # charge
174: 1..626
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r9o_y15.sdf
173: ok 445 # number of heavy atoms match
173: ok 446 # number of heavy atoms match
173: ok 447 # number of heavy atoms match
173: ok 448 # number of heavy atoms match
173: ok 449 # number of heavy atoms match
173: ok 450 # number of heavy atoms match
173: ok 451 # number of heavy atoms match
173: ok 452 # number of heavy atoms match
173: ok 453 # number of heavy atoms match
173: ok 454 # number of heavy atoms match
173: ok 455 # number of heavy atoms match
173: ok 456 # number of heavy atoms match
173: ok 457 # number of heavy atoms match
173: ok 458 # number of heavy atoms match
173: ok 459 # number of heavy atoms match
173: ok 460 # number of heavy atoms match
173: ok 461 # number of heavy atoms match
173: ok 462 # number of heavy atoms match
173: ok 463 # number of heavy atoms match
173: ok 464 # number of heavy atoms match
173: ok 465 # number of heavy atoms match
173: ok 466 # number of heavy atoms match
173: ok 467 # number of heavy atoms match
173: ok 468 # number of heavy atoms match
173: ok 469 # number of heavy atoms match
173: ok 470 # number of heavy atoms match
173: ok 471 # number of heavy atoms match
173: ok 472 # number of heavy atoms match
173: ok 473 # number of heavy atoms match
173: ok 474 # number of heavy atoms match
173: ok 475 # number of heavy atoms match
173: ok 476 # number of heavy atoms match
173: ok 477 # number of heavy atoms match
173: ok 478 # number of heavy atoms match
173: ok 479 # number of heavy atoms match
173: ok 480 # number of heavy atoms match
173: ok 481 # number of heavy atoms match
173: ok 482 # number of heavy atoms match
173: ok 483 # number of heavy atoms match
173: ok 484 # number of heavy atoms match
173: ok 485 # number of heavy atoms match
173: ok 486 # number of heavy atoms match
173: ok 487 # number of heavy atoms match
173: ok 488 # number of heavy atoms match
173: ok 489 # number of heavy atoms match
173: ok 490 # number of heavy atoms match
173: ok 491 # number of heavy atoms match
173: ok 492 # number of heavy atoms match
173: ok 493 # number of heavy atoms match
173: ok 494 # number of heavy atoms match
173: ok 495 # number of heavy atoms match
173: ok 496 # number of heavy atoms match
173: ok 497 # number of heavy atoms match
173: ok 498 # number of heavy atoms match
173: ok 499 # number of heavy atoms match
173: ok 500 # number of heavy atoms match
173: ok 501 # number of heavy atoms match
173: ok 502 # number of heavy atoms match
173: ok 503 # number of heavy atoms match
173: ok 504 # number of heavy atoms match
173: ok 505 # number of heavy atoms match
173: ok 506 # number of heavy atoms match
173: ok 507 # number of heavy atoms match
173: ok 508 # number of heavy atoms match
173: ok 509 # number of heavy atoms match
173: ok 510 # number of heavy atoms match
173: ok 511 # number of heavy atoms match
173: ok 512 # number of heavy atoms match
173: ok 513 # number of heavy atoms match
173: ok 514 # number of heavy atoms match
173: ok 515 # number of heavy atoms match
173: ok 516 # number of heavy atoms match
173: ok 517 # number of heavy atoms match
173: ok 518 # number of heavy atoms match
173: ok 519 # number of heavy atoms match
173: ok 520 # number of heavy atoms match
173: ok 521 # number of heavy atoms match
173: ok 522 # number of heavy atoms match
173: ok 523 # number of heavy atoms match
173: ok 524 # number of heavy atoms match
173: ok 525 # number of heavy atoms match
173: ok 526 # number of heavy atoms match
173: ok 527 # number of heavy atoms match
173: ok 528 # number of heavy atoms match
173: ok 529 # number of heavy atoms match
173: ok 530 # number of heavy atoms match
173: ok 531 # number of heavy atoms match
173: ok 532 # number of heavy atoms match
173: ok 533 # number of heavy atoms match
173: ok 534 # number of heavy atoms match
173: ok 535 # number of heavy atoms match
173: ok 536 # number of heavy atoms match
173: ok 537 # number of heavy atoms match
173: ok 538 # number of heavy atoms match
173: ok 539 # number of heavy atoms match
173: ok 540 # number of heavy atoms match
173: ok 541 # number of heavy atoms match
173: ok 542 # number of heavy atoms match
173: ok 543 # number of heavy atoms match
173: ok 544 # number of heavy atoms match
173: ok 545 # number of heavy atoms match
173: ok 546 # number of heavy atoms match
173: ok 547 # number of heavy atoms match
173: ok 548 # number of heavy atoms match
173: ok 549 # number of heavy atoms match
173: ok 550 # number of heavy atoms match
173: ok 551 # number of heavy atoms match
173: ok 552 # number of heavy atoms match
173: ok 553 # number of heavy atoms match
173: ok 554 # number of heavy atoms match
173: ok 555 # number of heavy atoms match
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r9s_255.sdf
177: 12 (-53.944, 73.905, -96.608) (-53.940, 73.910, -96.597) ( 0.01, 0.01, 0.01)
177: bond (-45.198, 63.879, -110.646) (-45.196, 63.883, -110.636) ( 0.00, 0.01, 0.01)
177: angle ( -4.286, 6.292, 5.384) ( -4.284, 6.294, 5.384) ( 0.04, 0.02, 0.01)
177: torsion ( -0.002, -0.002, 0.000) ( -0.002, -0.002, 0.000) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -4.303, 3.555, 8.383) ( -4.303, 3.555, 8.383) ( 0.00, 0.00, 0.00)
177: electro ( -0.155, 0.180, 0.272) ( -0.155, 0.180, 0.272) ( 0.00, 0.00, 0.00)
177: 13 (-54.454, -122.162, 10.382) (-54.450, -122.149, 10.385) ( 0.01, 0.01, 0.02)
177: bond (-45.191, -127.826, 0.071) (-45.189, -127.813, 0.071) ( 0.00, 0.01, 0.00)
177: angle ( -4.274, 1.515, 8.186) ( -4.272, 1.515, 8.188) ( 0.04, 0.01, 0.02)
177: torsion ( 0.004, -0.001, 0.002) ( 0.004, -0.001, 0.002) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -4.822, 3.908, 2.023) ( -4.822, 3.908, 2.023) ( 0.00, 0.00, 0.00)
177: electro ( -0.171, 0.242, 0.100) ( -0.171, 0.242, 0.100) ( 0.00, 0.00, 0.00)
177: ok 12 # gradients
177: ok 13 # energy
177:
177: V A L I D A T E G R A D I E N T S
177:
177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
177: ----------------------------------------------------------------------------------------
177: 1 ( 5.260, -5.148, -2.361) ( 5.295, -5.114, -2.351) ( 0.66, 0.67, 0.43)
177: bond ( 24.503, -13.273, -6.986) ( 24.527, -13.246, -6.983) ( 0.10, 0.20, 0.05)
177: angle ( 5.776, 8.041, 2.076) ( 5.785, 8.048, 2.077) ( 0.17, 0.09, 0.04)
177: torsion ( 0.111, -0.262, 0.581) ( 0.111, -0.261, 0.587) ( 0.00, 0.02, 0.30)
177: oop ( -0.010, 0.041, -0.129) ( -0.010, 0.041, -0.128) ( 0.00, 0.00, 0.01)
177: vdw (-24.970, 0.489, 2.359) (-24.969, 0.489, 2.359) ( 0.00, 0.00, 0.00)
177: electro ( -0.150, -0.184, -0.263) ( -0.150, -0.184, -0.263) ( 0.00, 0.00, 0.00)
177: 2 ( 21.589, -5.064, -1.366) ( 21.626, -5.032, -1.356) ( 0.17, 0.65, 0.72)
177: bond ( 28.371, -14.839, -6.987) ( 28.399, -14.815, -6.984) ( 0.10, 0.16, 0.04)
177: angle ( 5.127, -11.898, -4.480) ( 5.136, -11.890, -4.479) ( 0.16, 0.07, 0.02)
177: torsion ( -0.039, -0.121, 0.555) ( -0.039, -0.120, 0.560) ( 0.00, 0.01, 0.29)
177: oop ( 0.053, -0.261, 0.756) ( 0.053, -0.261, 0.757) ( 0.00, 0.00, 0.05)
177: vdw (-11.673, 22.514, 9.309) (-11.673, 22.514, 9.309) ( 0.00, 0.00, 0.00)
177: electro ( -0.250, -0.460, -0.520) ( -0.250, -0.460, -0.520) ( 0.00, 0.00, 0.00)
177: 3 (-20.508, 13.173, -15.744) (-20.471, 13.206, -15.734) ( 0.18, 0.25, 0.07)
177: bond (-12.501, -44.238, -14.912) (-12.473, -44.215, -14.908) ( 0.23, 0.05, 0.02)
177: angle ( 5.010, 29.663, 10.345) ( 5.018, 29.671, 10.346) ( 0.17, 0.03, 0.01)
177: torsion ( -0.498, 1.296, -4.211) ( -0.498, 1.297, -4.205) ( 0.00, 0.05, 0.12)
177: oop ( -0.099, 0.419, -1.199) ( -0.098, 0.419, -1.198) ( 0.00, 0.00, 0.06)
177: vdw (-11.894, 26.583, -4.757) (-11.893, 26.583, -4.756) ( 0.01, 0.00, 0.00)
177: electro ( -0.527, -0.549, -1.012) ( -0.527, -0.549, -1.012) ( 0.00, 0.00, 0.00)
177: 4 (-74.893, -26.370, -29.390) (-74.856, -26.335, -29.379) ( 0.05, 0.13, 0.04)
177: bond (-72.784, 16.430, 10.408) (-72.758, 16.456, 10.412) ( 0.04, 0.16, 0.04)
177: angle (-19.957, -39.249, -23.098) (-19.947, -39.241, -23.096) ( 0.05, 0.02, 0.01)
177: torsion ( -0.579, 1.308, -5.329) ( -0.579, 1.309, -5.324) ( 0.00, 0.06, 0.09)
177: oop ( -0.078, 0.279, -0.667) ( -0.078, 0.279, -0.667) ( 0.00, 0.00, 0.01)
177: vdw ( 17.836, -5.464, -11.173) ( 17.837, -5.464, -11.173) ( 0.00, 0.00, 0.00)
177: electro ( 0.668, 0.326, 0.469) ( 0.668, 0.326, 0.469) ( 0.00, 0.00, 0.00)
170/229 Test #174: test_charge_mmff94_1 ............. Passed 0.84 sec
test 178
Start 178: test_ffghemical_1
178: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffghemical" "1"
178: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
178: Environment variables:
178: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
178: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
178: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r9s_tfa.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r9w_23c.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2r9x_wh6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rah_11p.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rbe_zmg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rch_243.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rcw_aai.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rdd_aic.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rdn_1pl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rdt_2rd.sdf
178: # Testing Ghemical Force Field...
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2re8_gsu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rew_rew.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rf2_mrx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rfh_23n.sdf
177: 5 (-30.629, -6.041, 27.219) (-30.591, -6.009, 27.229) ( 0.12, 0.54, 0.04)
177: bond (-35.335, 32.570, 16.427) (-35.307, 32.594, 16.431) ( 0.08, 0.07, 0.02)
177: angle (-11.648, -7.912, -1.789) (-11.639, -7.904, -1.788) ( 0.07, 0.10, 0.06)
177: torsion ( 1.790, -7.107, 18.634) ( 1.790, -7.107, 18.639) ( 0.00, 0.01, 0.03)
177: oop ( 0.322, -1.081, 3.045) ( 0.322, -1.081, 3.045) ( 0.00, 0.01, 0.02)
177: vdw ( 13.738, -22.556, -8.840) ( 13.738, -22.555, -8.840) ( 0.00, 0.00, 0.00)
177: electro ( 0.504, 0.044, -0.258) ( 0.504, 0.044, -0.258) ( 0.00, 0.00, 0.00)
177: 6 ( 13.714, 4.272, -1.854) ( 13.751, 4.304, -1.844) ( 0.27, 0.77, 0.55)
177: bond ( 38.529, 26.713, 5.049) ( 38.558, 26.736, 5.053) ( 0.07, 0.09, 0.07)
177: angle ( -9.725, 0.549, 1.163) ( -9.716, 0.557, 1.164) ( 0.08, 0.45, 0.09)
177: torsion ( -0.017, 0.655, -0.559) ( -0.017, 0.656, -0.554) ( 0.00, 0.04, 0.28)
177: oop ( -0.037, 0.144, -0.360) ( -0.037, 0.145, -0.359) ( 0.00, 0.00, 0.03)
177: vdw (-15.307, -23.860, -6.973) (-15.307, -23.860, -6.973) ( 0.00, 0.00, 0.00)
177: electro ( 0.271, 0.070, -0.175) ( 0.271, 0.070, -0.175) ( 0.00, 0.00, 0.00)
177: 7 (155.062, 58.275, 140.792) (155.097, 58.294, 140.814) ( 0.02, 0.03, 0.02)
177: bond (123.692, 55.388, 93.502) (123.718, 55.400, 93.517) ( 0.02, 0.02, 0.02)
177: angle ( 50.368, 29.010, 24.472) ( 50.376, 29.016, 24.477) ( 0.02, 0.02, 0.02)
177: torsion ( -8.787, -46.879, 31.890) ( -8.786, -46.878, 31.891) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -5.248, 21.884, -9.351) ( -5.248, 21.885, -9.351) ( 0.00, 0.00, 0.00)
177: electro ( -4.963, -1.128, 0.280) ( -4.963, -1.128, 0.280) ( 0.00, 0.00, 0.00)
177: 8 (-55.997, 21.994, 41.099) (-55.960, 22.008, 41.133) ( 0.07, 0.07, 0.08)
177: bond (-124.586, -15.539, -11.759) (-124.560, -15.529, -11.729) ( 0.02, 0.06, 0.25)
177: angle ( 60.058, 66.972, 82.045) ( 60.068, 66.975, 82.050) ( 0.02, 0.00, 0.01)
177: torsion ( -3.015, -4.995, -33.899) ( -3.015, -4.994, -33.900) ( 0.00, 0.02, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 8.161, -23.778, 4.119) ( 8.161, -23.777, 4.119) ( 0.00, 0.00, 0.00)
177: electro ( 3.385, -0.667, 0.594) ( 3.385, -0.667, 0.594) ( 0.00, 0.00, 0.00)
177: 9 ( -4.626, -55.968, -86.986) ( -4.618, -55.961, -86.966) ( 0.17, 0.01, 0.02)
177: bond ( 33.790, -47.731, -90.141) ( 33.793, -47.725, -90.122) ( 0.01, 0.01, 0.02)
177: angle (-60.901, -11.446, -16.774) (-60.898, -11.446, -16.774) ( 0.01, 0.00, 0.00)
177: torsion ( -1.721, 40.864, -22.286) ( -1.721, 40.864, -22.286) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 29.386, -37.753, 45.421) ( 29.387, -37.752, 45.422) ( 0.00, 0.00, 0.00)
177: electro ( -5.180, 0.098, -3.207) ( -5.180, 0.098, -3.207) ( 0.00, 0.00, 0.00)
177: 10 (875.543, -1004.615, -67.954) (875.579, -1004.581, -67.945) ( 0.00, 0.00, 0.01)
177: bond (939.244, -991.164, -28.908) (939.277, -991.135, -28.901) ( 0.00, 0.00, 0.02)
177: angle (-69.172, -9.984, -73.622) (-69.169, -9.979, -73.620) ( 0.00, 0.05, 0.00)
177: torsion ( 3.542, -1.685, 33.660) ( 3.543, -1.685, 33.660) ( 0.00, 0.02, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 1.743, -1.844, 0.105) ( 1.743, -1.844, 0.105) ( 0.00, 0.01, 0.00)
177: electro ( 0.186, 0.063, 0.811) ( 0.186, 0.063, 0.811) ( 0.00, 0.00, 0.00)
177: 11 ( 23.100, -113.050, 57.542) ( 23.136, -113.014, 57.549) ( 0.15, 0.03, 0.01)
177: bond (-93.024, -80.287, 13.134) (-92.999, -80.260, 13.137) ( 0.03, 0.03, 0.03)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rfn_am7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rfs_am8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rg5_279.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rg6_287.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rgp_hyz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rgu_356.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rhr_emo.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rht_c1e.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rhu_mly.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rhw_c0e.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rhy_mlz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ria_289.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rib_gmh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rid_291.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rie_293.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rip_34q.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rj4_ad7.sdf
177: angle (110.080, -19.203, 59.248) (110.089, -19.195, 59.249) ( 0.01, 0.04, 0.00)
177: torsion ( 4.856, -8.992, -13.058) ( 4.856, -8.992, -13.056) ( 0.00, 0.00, 0.02)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 2.131, -4.357, -2.302) ( 2.131, -4.357, -2.302) ( 0.01, 0.00, 0.00)
177: electro ( -0.942, -0.210, 0.520) ( -0.942, -0.210, 0.520) ( 0.00, 0.00, 0.00)
177: 12 ( 15.143, -27.766, -22.308) ( 15.177, -27.732, -22.303) ( 0.23, 0.12, 0.02)
177: bond (-47.709, 41.747, -8.556) (-47.682, 41.771, -8.555) ( 0.06, 0.06, 0.01)
177: angle ( 61.470, -59.892, 6.134) ( 61.477, -59.882, 6.136) ( 0.01, 0.02, 0.03)
177: torsion ( 0.115, -3.935, -16.158) ( 0.115, -3.935, -16.156) ( 0.00, 0.00, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -2.791, -6.546, 1.962) ( -2.791, -6.546, 1.962) ( 0.00, 0.00, 0.00)
177: electro ( 4.059, 0.859, -5.691) ( 4.059, 0.859, -5.691) ( 0.00, 0.00, 0.00)
177: 13 (-1137.252, -377.437, -32.765) (-1137.216, -377.407, -32.759) ( 0.00, 0.01, 0.02)
177: bond (-1094.636, -401.172, -36.735) (-1094.607, -401.144, -36.730) ( 0.00, 0.01, 0.01)
177: angle (-12.380, 1.580, -0.589) (-12.374, 1.581, -0.589) ( 0.05, 0.08, 0.01)
177: torsion ( 0.047, 0.779, 1.225) ( 0.047, 0.779, 1.226) ( 0.00, 0.00, 0.10)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw (-29.960, 21.326, 3.138) (-29.959, 21.327, 3.138) ( 0.00, 0.00, 0.00)
177: electro ( -0.323, 0.049, 0.196) ( -0.323, 0.049, 0.196) ( 0.00, 0.00, 0.00)
177: 14 (260.439, 1601.601, 42.043) (260.471, 1601.637, 42.053) ( 0.01, 0.00, 0.03)
177: bond (272.029, 1597.553, 19.991) (272.058, 1597.589, 20.000) ( 0.01, 0.00, 0.05)
177: angle (-14.439, 2.075, 1.537) (-14.436, 2.075, 1.537) ( 0.02, 0.00, 0.00)
177: torsion ( 0.332, -0.786, 20.047) ( 0.332, -0.786, 20.048) ( 0.00, 0.00, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 2.662, 2.649, 0.254) ( 2.662, 2.649, 0.254) ( 0.01, 0.00, 0.00)
177: electro ( -0.146, 0.111, 0.214) ( -0.146, 0.111, 0.214) ( 0.00, 0.00, 0.00)
177: 15 ( 57.542, -120.911, -34.639) ( 57.578, -120.875, -34.632) ( 0.06, 0.03, 0.02)
177: bond ( 48.171, -80.391, -8.660) ( 48.199, -80.365, -8.659) ( 0.06, 0.03, 0.01)
177: angle ( 10.637, -59.373, -5.034) ( 10.644, -59.363, -5.034) ( 0.07, 0.02, 0.00)
177: torsion ( -2.988, -1.203, -22.337) ( -2.988, -1.203, -22.332) ( 0.00, 0.00, 0.02)
177: oop ( 0.011, -0.008, 0.152) ( 0.011, -0.008, 0.152) ( 0.00, 0.00, 0.00)
177: vdw ( 1.570, 20.372, 1.417) ( 1.570, 20.373, 1.417) ( 0.00, 0.00, 0.00)
177: electro ( 0.142, -0.309, -0.178) ( 0.142, -0.309, -0.178) ( 0.00, 0.00, 0.00)
177: 16 (-56.235, -50.392, 7.997) (-56.199, -50.355, 8.005) ( 0.06, 0.07, 0.09)
177: bond ( 12.036, -78.103, -10.446) ( 12.062, -78.076, -10.445) ( 0.22, 0.03, 0.01)
177: angle (-49.064, 17.676, 7.076) (-49.055, 17.684, 7.076) ( 0.02, 0.05, 0.00)
177: torsion ( 0.992, -0.564, 7.080) ( 0.992, -0.564, 7.085) ( 0.02, 0.01, 0.08)
177: oop ( 0.053, -0.039, 0.344) ( 0.053, -0.039, 0.345) ( 0.00, 0.00, 0.02)
177: vdw (-20.514, 10.870, 4.689) (-20.513, 10.870, 4.688) ( 0.00, 0.00, 0.00)
177: electro ( 0.261, -0.231, -0.745) ( 0.261, -0.231, -0.745) ( 0.00, 0.00, 0.00)
177: 17 ( 9.152, 29.790, 6.800) ( 9.187, 29.827, 6.808) ( 0.38, 0.13, 0.11)
177: bond ( 27.062, 61.293, 3.726) ( 27.088, 61.322, 3.727) ( 0.09, 0.05, 0.03)
177: angle ( 11.473, -19.158, -4.514) ( 11.482, -19.150, -4.513) ( 0.08, 0.04, 0.00)
177: torsion ( 0.986, -0.675, 6.162) ( 0.986, -0.675, 6.167) ( 0.01, 0.00, 0.09)
177: oop ( -0.012, 0.009, -0.074) ( -0.012, 0.009, -0.073) ( 0.00, 0.00, 0.01)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rjp_886.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rkd_3pp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rke_sat.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rki_tt1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rl5_2rl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2roy_p28.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2sli_skd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2tcl_ro4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2tct_ctc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2tdt_npi.sdf
177: vdw (-30.693, -11.779, 1.910) (-30.693, -11.779, 1.910) ( 0.00, 0.00, 0.00)
177: electro ( 0.336, 0.100, -0.410) ( 0.336, 0.100, -0.410) ( 0.00, 0.00, 0.00)
177: 18 (-10.892, 2.830, 3.149) (-10.855, 2.865, 3.156) ( 0.34, 1.22, 0.23)
177: bond (-26.108, 11.489, 3.751) (-26.079, 11.513, 3.752) ( 0.11, 0.21, 0.02)
177: angle ( 17.655, 11.443, -0.386) ( 17.663, 11.452, -0.386) ( 0.05, 0.08, 0.01)
177: torsion ( 0.023, -0.004, 0.922) ( 0.023, -0.004, 0.928) ( 0.00, 0.00, 0.52)
177: oop ( 0.054, -0.057, 0.611) ( 0.054, -0.057, 0.612) ( 0.00, 0.00, 0.05)
177: vdw ( -2.621, -20.472, -1.573) ( -2.621, -20.472, -1.573) ( 0.00, 0.00, 0.00)
177: electro ( 0.104, 0.432, -0.177) ( 0.104, 0.432, -0.177) ( 0.00, 0.00, 0.00)
177: 19 ( -6.706, 41.818, 5.067) ( -6.670, 41.854, 5.074) ( 0.53, 0.09, 0.14)
177: bond ( 14.817, 44.410, 2.107) ( 14.843, 44.438, 2.107) ( 0.18, 0.06, 0.02)
177: angle (-43.553, 13.281, 5.879) (-43.544, 13.290, 5.879) ( 0.02, 0.06, 0.00)
177: torsion ( 0.360, -0.156, 1.756) ( 0.360, -0.156, 1.761) ( 0.00, 0.00, 0.32)
177: oop ( -0.056, 0.054, -0.676) ( -0.056, 0.054, -0.675) ( 0.00, 0.00, 0.05)
177: vdw ( 21.895, -15.986, -3.850) ( 21.895, -15.985, -3.850) ( 0.00, 0.00, 0.00)
177: electro ( -0.168, 0.214, -0.149) ( -0.168, 0.214, -0.149) ( 0.00, 0.00, 0.00)
177: 20 ( 33.861, -14.075, -4.471) ( 33.896, -14.037, -4.464) ( 0.10, 0.27, 0.17)
177: bond (-68.040, 7.618, 7.671) (-68.016, 7.647, 7.672) ( 0.04, 0.38, 0.01)
177: angle ( 76.836, -12.707, -9.348) ( 76.845, -12.699, -9.347) ( 0.01, 0.06, 0.00)
177: torsion ( 0.614, 0.590, 2.084) ( 0.614, 0.590, 2.090) ( 0.00, 0.00, 0.27)
177: oop ( -0.077, 0.050, -0.633) ( -0.077, 0.050, -0.633) ( 0.00, 0.00, 0.04)
177: vdw ( 24.478, -9.518, -4.065) ( 24.478, -9.517, -4.065) ( 0.00, 0.01, 0.00)
177: electro ( 0.052, -0.108, -0.180) ( 0.052, -0.108, -0.180) ( 0.00, 0.00, 0.00)
177: 21 (-75.195, -94.709, -19.957) (-75.167, -94.680, -19.932) ( 0.04, 0.03, 0.13)
177: bond ( 19.062, -134.756, 15.494) ( 19.079, -134.736, 15.511) ( 0.09, 0.02, 0.11)
177: angle (-89.681, 26.976, -66.234) (-89.670, 26.985, -66.227) ( 0.01, 0.03, 0.01)
177: torsion ( -3.611, 9.328, 32.657) ( -3.611, 9.329, 32.658) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -1.154, 3.733, -1.804) ( -1.154, 3.733, -1.804) ( 0.01, 0.00, 0.00)
177: electro ( 0.189, 0.010, -0.070) ( 0.189, 0.010, -0.070) ( 0.00, 0.00, 0.00)
177: 22 (-43.849, 35.946, 22.482) (-43.823, 35.972, 22.509) ( 0.06, 0.07, 0.12)
177: bond ( -1.607, 16.616, 5.991) ( -1.588, 16.634, 6.010) ( 1.16, 0.11, 0.31)
177: angle (-44.070, -0.727, 18.021) (-44.063, -0.719, 18.029) ( 0.02, 0.57, 0.05)
177: torsion ( 0.893, -0.137, 1.141) ( 0.893, -0.137, 1.141) ( 0.01, 0.00, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 0.119, 19.447, -1.705) ( 0.119, 19.448, -1.705) ( 0.00, 0.00, 0.00)
177: electro ( 0.815, 0.747, -0.966) ( 0.815, 0.747, -0.966) ( 0.00, 0.00, 0.00)
177: 23 ( 40.128, 62.376, -18.735) ( 40.155, 62.403, -18.709) ( 0.07, 0.04, 0.14)
177: bond ( 7.688, 25.680, -0.842) ( 7.706, 25.698, -0.823) ( 0.23, 0.07, 1.60)
177: angle ( 45.824, 9.442, -7.751) ( 45.832, 9.449, -7.744) ( 0.02, 0.08, 0.09)
177: torsion ( 1.073, -0.468, 3.006) ( 1.073, -0.468, 3.006) ( 0.01, 0.01, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw (-15.139, 27.642, -12.904) (-15.139, 27.642, -12.904) ( 0.00, 0.00, 0.00)
177: electro ( 0.683, 0.081, -0.245) ( 0.683, 0.081, -0.245) ( 0.00, 0.00, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2tmn_0fa.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2tys_plt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2upj_u02.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2usn_in8.sdf
173: ok 556 # number of heavy atoms match
173: ok 557 # number of heavy atoms match
173: ok 558 # number of heavy atoms match
173: ok 559 # number of heavy atoms match
173: ok 560 # number of heavy atoms match
173: ok 561 # number of heavy atoms match
173: ok 562 # number of heavy atoms match
173: ok 563 # number of heavy atoms match
173: ok 564 # number of heavy atoms match
173: ok 565 # number of heavy atoms match
173: ok 566 # number of heavy atoms match
173: ok 567 # number of heavy atoms match
173: ok 568 # number of heavy atoms match
173: ok 569 # number of heavy atoms match
173: ok 570 # number of heavy atoms match
173: ok 571 # number of heavy atoms match
173: ok 572 # number of heavy atoms match
173: ok 573 # number of heavy atoms match
173: ok 574 # number of heavy atoms match
173: ok 575 # number of heavy atoms match
173: ok 576 # number of heavy atoms match
173: ok 577 # number of heavy atoms match
173: ok 578 # number of heavy atoms match
173: ok 579 # number of heavy atoms match
173: ok 580 # number of heavy atoms match
173: ok 581 # number of heavy atoms match
173: ok 582 # number of heavy atoms match
173: ok 583 # number of heavy atoms match
173: ok 584 # number of heavy atoms match
173: ok 585 # number of heavy atoms match
173: ok 586 # number of heavy atoms match
173: ok 587 # number of heavy atoms match
173: ok 588 # number of heavy atoms match
173: ok 589 # number of heavy atoms match
173: ok 590 # number of heavy atoms match
173: ok 591 # number of heavy atoms match
173: ok 592 # number of heavy atoms match
173: ok 593 # number of heavy atoms match
173: ok 594 # number of heavy atoms match
173: ok 595 # number of heavy atoms match
173: ok 596 # number of heavy atoms match
173: ok 597 # number of heavy atoms match
173: ok 598 # number of heavy atoms match
173: ok 599 # number of heavy atoms match
173: ok 600 # number of heavy atoms match
173: ok 601 # number of heavy atoms match
173: ok 602 # number of heavy atoms match
173: ok 603 # number of heavy atoms match
173: ok 604 # number of heavy atoms match
173: ok 605 # number of heavy atoms match
173: ok 606 # number of heavy atoms match
173: ok 607 # number of heavy atoms match
173: ok 608 # number of heavy atoms match
173: ok 609 # number of heavy atoms match
173: ok 610 # number of heavy atoms match
173: ok 611 # number of heavy atoms match
173: ok 612 # number of heavy atoms match
173: ok 613 # number of heavy atoms match
173: ok 614 # number of heavy atoms match
173: ok 615 # number of heavy atoms match
173: ok 616 # number of heavy atoms match
173: ok 617 # number of heavy atoms match
173: ok 618 # number of heavy atoms match
173: ok 619 # number of heavy atoms match
173: ok 620 # number of heavy atoms match
173: ok 621 # number of heavy atoms match
173: ok 622 # number of heavy atoms match
173: ok 623 # number of heavy atoms match
173: ok 624 # number of heavy atoms match
173: ok 625 # number of heavy atoms match
173: ok 626 # number of heavy atoms match
173: ok 627 # number of heavy atoms match
173: ok 628 # number of heavy atoms match
173: ok 629 # number of heavy atoms match
173: ok 630 # number of heavy atoms match
173: ok 631 # number of heavy atoms match
173: ok 632 # number of heavy atoms match
173: ok 633 # number of heavy atoms match
173: ok 634 # number of heavy atoms match
173: ok 635 # number of heavy atoms match
173: ok 636 # number of heavy atoms match
173: ok 637 # number of heavy atoms match
173: ok 638 # number of heavy atoms match
173: ok 639 # number of heavy atoms match
173: ok 640 # number of heavy atoms match
173: ok 641 # number of heavy atoms match
173: ok 642 # number of heavy atoms match
173: ok 643 # number of heavy atoms match
173: ok 644 # number of heavy atoms match
173: ok 645 # number of heavy atoms match
173: ok 646 # number of heavy atoms match
173: ok 647 # number of heavy atoms match
173: ok 648 # number of heavy atoms match
173: ok 649 # number of heavy atoms match
173: ok 650 # number of heavy atoms match
173: ok 651 # number of heavy atoms match
173: ok 652 # number of heavy atoms match
173: ok 653 # number of heavy atoms match
173: ok 654 # number of heavy atoms match
173: ok 655 # number of heavy atoms match
173: ok 656 # number of heavy atoms match
173: ok 657 # number of heavy atoms match
173: ok 658 # number of heavy atoms match
173: ok 659 # number of heavy atoms match
173: ok 660 # number of heavy atoms match
173: ok 661 # number of heavy atoms match
173: ok 662 # number of heavy atoms match
173: ok 663 # number of heavy atoms match
173: ok 664 # number of heavy atoms match
173: ok 665 # number of heavy atoms match
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uue_mtz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uuh_lmu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uuo_lk3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uup_lk4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uv5_amz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uvy_gvi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uvz_gvj.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uw0_gvk.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uw4_l15.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uw5_gvn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uw7_gvp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uw8_gvq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uwd_2gg.sdf
177: 24 (-35.350, 24.158, -20.842) (-35.322, 24.186, -20.816) ( 0.08, 0.12, 0.12)
177: bond (-17.074, -20.890, 6.795) (-17.055, -20.874, 6.814) ( 0.11, 0.08, 0.28)
177: angle (-34.211, 74.889, -31.291) (-34.202, 74.900, -31.285) ( 0.03, 0.01, 0.02)
177: torsion ( 0.030, -0.597, -2.797) ( 0.030, -0.597, -2.797) ( 0.00, 0.01, 0.02)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 15.941, -29.333, 6.141) ( 15.941, -29.332, 6.141) ( 0.00, 0.00, 0.00)
177: electro ( -0.036, 0.090, 0.311) ( -0.036, 0.090, 0.311) ( 0.00, 0.00, 0.00)
177: 25 ( -4.005, -35.757, 9.757) ( -3.978, -35.729, 9.783) ( 0.68, 0.08, 0.27)
177: bond (-19.308, -21.655, 3.878) (-19.290, -21.638, 3.896) ( 0.09, 0.08, 0.48)
177: angle (-12.970, -44.781, 10.202) (-12.962, -44.772, 10.210) ( 0.07, 0.02, 0.08)
177: torsion ( 0.291, -1.681, -0.670) ( 0.291, -1.681, -0.669) ( 0.00, 0.01, 0.02)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 28.060, 32.404, -3.626) ( 28.061, 32.404, -3.626) ( 0.00, 0.00, 0.00)
177: electro ( -0.078, -0.042, -0.027) ( -0.078, -0.042, -0.027) ( 0.00, 0.00, 0.00)
177: 26 (-12.718, 32.035, -17.139) (-12.693, 32.063, -17.112) ( 0.20, 0.09, 0.16)
177: bond ( 26.194, -4.992, -20.042) ( 26.211, -4.974, -20.024) ( 0.06, 0.36, 0.09)
177: angle (-34.739, 37.730, -1.113) (-34.730, 37.740, -1.104) ( 0.02, 0.03, 0.80)
177: torsion ( -1.357, 1.201, 3.532) ( -1.357, 1.201, 3.533) ( 0.00, 0.01, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -2.664, -2.061, -0.071) ( -2.664, -2.061, -0.071) ( 0.01, 0.00, 0.00)
177: electro ( -0.152, 0.156, 0.554) ( -0.152, 0.156, 0.554) ( 0.00, 0.00, 0.00)
177: 27 (-21.880, -34.632, -0.479) (-21.853, -34.605, -0.453) ( 0.12, 0.08, 1.27)
177: bond (-14.761, -7.627, -1.929) (-14.743, -7.610, -1.910) ( 0.12, 0.23, 0.95)
177: angle (-11.619, -28.651, -4.838) (-11.610, -28.642, -4.830) ( 0.07, 0.03, 0.16)
177: torsion ( 0.246, -1.631, 2.532) ( 0.246, -1.631, 2.532) ( 0.00, 0.00, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 4.254, 3.276, 3.753) ( 4.254, 3.276, 3.753) ( 0.01, 0.00, 0.00)
177: electro ( -0.001, 0.001, 0.002) ( -0.001, 0.001, 0.002) ( 0.00, 0.00, 0.00)
177: 28 (-68.563, 7.677, 62.614) (-68.536, 7.704, 62.641) ( 0.04, 0.35, 0.04)
177: bond ( -6.862, 14.567, 27.689) ( -6.845, 14.586, 27.706) ( 0.25, 0.13, 0.06)
177: angle (-56.818, -9.228, 33.605) (-56.808, -9.219, 33.614) ( 0.02, 0.09, 0.03)
177: torsion ( -0.326, 6.423, 2.908) ( -0.326, 6.423, 2.908) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -6.961, -4.071, -1.336) ( -6.960, -4.071, -1.336) ( 0.01, 0.00, 0.00)
177: electro ( 2.404, -0.015, -0.252) ( 2.404, -0.015, -0.252) ( 0.00, 0.00, 0.00)
177: 29 ( 97.566, 39.234, 49.639) ( 97.592, 39.261, 49.667) ( 0.03, 0.07, 0.06)
177: bond ( 38.958, 1.760, -15.397) ( 38.975, 1.780, -15.379) ( 0.04, 1.10, 0.12)
177: angle ( 47.662, 38.092, 64.344) ( 47.671, 38.100, 64.354) ( 0.02, 0.02, 0.01)
177: torsion ( -0.571, -2.671, 1.376) ( -0.571, -2.671, 1.376) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 11.548, 2.593, 0.651) ( 11.548, 2.593, 0.651) ( 0.00, 0.00, 0.00)
177: electro ( -0.031, -0.541, -1.335) ( -0.031, -0.541, -1.335) ( 0.00, 0.00, 0.00)
177: 30 (-211.241, 2.375, -460.366) (-211.218, 2.392, -460.326) ( 0.01, 0.73, 0.01)
177: bond (-93.984, 105.320, -344.512) (-93.969, 105.332, -344.479) ( 0.02, 0.01, 0.01)
177: angle (-135.067, -96.566, -99.825) (-135.060, -96.561, -99.819) ( 0.01, 0.01, 0.01)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uwl_895.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uwo_701.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uwp_894.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uxi_g50.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uxn_fda.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uy3_h33.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uy5_h35.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uyi_k02.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uym_k03.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uzl_c94.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uzt_ss3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uzv_ss5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2uzw_ss4.sdf
177: torsion ( 3.176, -4.069, 1.071) ( 3.176, -4.069, 1.071) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 11.760, -1.588, -9.710) ( 11.761, -1.588, -9.710) ( 0.00, 0.00, 0.00)
177: electro ( 2.875, -0.722, -7.390) ( 2.875, -0.723, -7.390) ( 0.00, 0.00, 0.00)
177: 31 ( 84.573, -65.899, 260.818) ( 84.577, -65.890, 260.838) ( 0.00, 0.01, 0.01)
177: bond (-23.042, -129.937, 215.320) (-23.041, -129.929, 215.340) ( 0.01, 0.01, 0.01)
177: angle (104.345, 56.237, 45.097) (104.348, 56.238, 45.097) ( 0.00, 0.00, 0.00)
177: torsion ( -1.582, 2.176, 1.144) ( -1.582, 2.176, 1.144) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 7.150, 6.735, -1.246) ( 7.150, 6.735, -1.246) ( 0.00, 0.00, 0.00)
177: electro ( -2.298, -1.110, 0.503) ( -2.298, -1.110, 0.503) ( 0.00, 0.00, 0.00)
177: 32 (153.921, 45.857, 101.832) (153.929, 45.858, 101.846) ( 0.01, 0.00, 0.01)
177: bond ( 88.385, 2.775, 131.073) ( 88.390, 2.774, 131.086) ( 0.01, 0.02, 0.01)
177: angle ( 29.465, 35.231, -20.615) ( 29.466, 35.233, -20.614) ( 0.00, 0.00, 0.00)
177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 40.401, 7.952, -10.988) ( 40.402, 7.952, -10.988) ( 0.00, 0.00, 0.00)
177: electro ( -4.330, -0.101, 2.362) ( -4.330, -0.101, 2.362) ( 0.00, 0.00, 0.00)
177: 33 ( 34.599, 8.773, 17.015) ( 34.601, 8.792, 17.029) ( 0.01, 0.23, 0.09)
177: bond ( -0.931, -0.094, 13.188) ( -0.931, -0.076, 13.198) ( 0.00, 0.17, 0.08)
177: angle ( 37.679, -5.459, 3.706) ( 37.681, -5.457, 3.710) ( 0.01, 0.03, 0.12)
177: torsion ( -2.198, 0.487, -0.359) ( -2.198, 0.487, -0.359) ( 0.01, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 6.106, 13.218, 8.037) ( 6.106, 13.219, 8.037) ( 0.01, 0.00, 0.00)
177: electro ( -6.057, 0.619, -7.557) ( -6.057, 0.619, -7.557) ( 0.00, 0.00, 0.00)
177: 34 ( 33.130, 5.463, -20.134) ( 33.150, 5.466, -20.118) ( 0.06, 0.05, 0.08)
177: bond ( 36.819, 7.564, -22.250) ( 36.835, 7.564, -22.238) ( 0.04, 0.01, 0.06)
177: angle ( 20.113, 0.836, -26.169) ( 20.115, 0.838, -26.166) ( 0.01, 0.17, 0.01)
177: torsion ( 0.873, -4.115, -0.376) ( 0.873, -4.115, -0.376) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw (-19.554, 7.633, 28.136) (-19.553, 7.633, 28.136) ( 0.01, 0.00, 0.00)
177: electro ( -5.121, -6.454, 0.526) ( -5.121, -6.454, 0.526) ( 0.00, 0.00, 0.00)
177: 35 ( -1.397, -2.301, -2.598) ( -1.382, -2.298, -2.596) ( 1.02, 0.14, 0.07)
177: bond ( -0.207, 0.003, 0.020) ( -0.193, 0.003, 0.021) ( 0.30, 0.00, 0.00)
177: angle ( -0.154, -3.078, -1.048) ( -0.154, -3.075, -1.048) ( 0.00, 0.10, 0.03)
177: torsion ( -0.177, 0.616, -1.738) ( -0.177, 0.616, -1.737) ( 0.00, 0.01, 0.07)
177: oop ( -0.010, 0.032, -0.094) ( -0.010, 0.032, -0.094) ( 0.00, 0.00, 0.00)
177: vdw ( -0.430, 0.011, 0.053) ( -0.430, 0.011, 0.053) ( 0.00, 0.00, 0.00)
177: electro ( -0.419, 0.115, 0.210) ( -0.419, 0.115, 0.210) ( 0.00, 0.00, 0.00)
177: 36 ( -3.638, -2.095, 2.460) ( -3.633, -2.084, 2.463) ( 0.16, 0.52, 0.11)
177: bond ( -0.077, 0.125, 0.050) ( -0.074, 0.135, 0.052) ( 0.02, 0.13, 0.01)
177: angle ( -4.012, -2.038, -0.376) ( -4.009, -2.037, -0.376) ( 0.07, 0.03, 0.00)
177: torsion ( 0.205, -0.846, 2.500) ( 0.205, -0.846, 2.501) ( 0.00, 0.01, 0.05)
177: oop ( -0.015, 0.069, -0.201) ( -0.015, 0.069, -0.201) ( 0.00, 0.00, 0.00)
177: vdw ( -0.199, 0.358, 0.149) ( -0.199, 0.358, 0.149) ( 0.00, 0.00, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v00_v15.sdf
178: ok 1 # energy
178:
178: V A L I D A T E G R A D I E N T S
178:
178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
178: ----------------------------------------------------------------------------------------
178: 1 (230.770, 15.548, 47.534) (230.842, 15.637, 47.545) ( 0.03, 0.58, 0.02)
178: bond (121.169, 86.026, 47.443) (121.228, 86.103, 47.449) ( 0.05, 0.09, 0.01)
178: angle (114.073, -75.278, 10.957) (114.085, -75.265, 10.959) ( 0.01, 0.02, 0.02)
178: torsion ( 2.315, 2.076, -10.103) ( 2.315, 2.076, -10.100) ( 0.00, 0.01, 0.02)
178: vdw ( -6.787, 2.723, -0.763) ( -6.787, 2.723, -0.763) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 2 ( 31.074, -55.193, 28.644) ( 31.177, -55.120, 28.657) ( 0.33, 0.13, 0.05)
178: bond (105.357, -149.034, -5.246) (105.440, -148.979, -5.239) ( 0.08, 0.04, 0.14)
178: angle (-80.367, 107.149, -3.347) (-80.347, 107.165, -3.343) ( 0.02, 0.02, 0.11)
178: torsion ( 9.368, -1.776, 23.908) ( 9.368, -1.776, 23.910) ( 0.00, 0.00, 0.01)
178: vdw ( -3.283, -11.531, 13.329) ( -3.283, -11.531, 13.329) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 3 (-236.753, -106.456, -95.205) (-236.677, -106.370, -95.193) ( 0.03, 0.08, 0.01)
178: bond (-177.229, -86.227, -64.766) (-177.165, -86.154, -64.759) ( 0.04, 0.08, 0.01)
178: angle (-70.025, -29.241, -13.562) (-70.013, -29.228, -13.560) ( 0.02, 0.04, 0.02)
178: torsion ( 4.874, 3.954, -19.458) ( 4.874, 3.954, -19.456) ( 0.00, 0.00, 0.01)
178: vdw ( 5.628, 5.057, 2.581) ( 5.628, 5.057, 2.581) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 4 (-126.999, -160.981, -84.433) (-126.935, -160.889, -84.419) ( 0.05, 0.06, 0.02)
178: bond (-234.447, 24.970, -55.738) (-234.396, 25.050, -55.729) ( 0.02, 0.32, 0.02)
178: angle ( 99.611, -183.568, -21.468) ( 99.624, -183.556, -21.465) ( 0.01, 0.01, 0.01)
178: torsion ( 1.884, 1.751, -6.942) ( 1.884, 1.751, -6.941) ( 0.01, 0.01, 0.03)
178: vdw ( 5.953, -4.134, -0.285) ( 5.953, -4.134, -0.285) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 5 (-22.500, 327.225, 82.973) (-22.421, 327.266, 82.984) ( 0.35, 0.01, 0.01)
178: bond ( 38.244, 121.228, 41.806) ( 38.319, 121.256, 41.813) ( 0.20, 0.02, 0.02)
178: angle (-54.031, 208.040, 36.291) (-54.027, 208.053, 36.292) ( 0.01, 0.01, 0.00)
178: torsion ( -1.949, -1.946, 7.573) ( -1.949, -1.946, 7.574) ( 0.00, 0.01, 0.02)
178: vdw ( -4.764, -0.097, -2.696) ( -4.764, -0.097, -2.696) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 6 ( 32.880, -339.346, -69.860) ( 32.955, -339.260, -69.851) ( 0.23, 0.03, 0.01)
178: bond ( 86.762, -175.637, -21.392) ( 86.824, -175.563, -21.387) ( 0.07, 0.04, 0.02)
178: angle (-51.939, -157.049, -49.092) (-51.926, -157.038, -49.090) ( 0.03, 0.01, 0.00)
178: torsion ( -0.579, -0.614, 2.947) ( -0.579, -0.614, 2.949) ( 0.01, 0.01, 0.08)
178: vdw ( -0.865, -6.374, -2.432) ( -0.865, -6.374, -2.432) ( 0.02, 0.00, 0.00)
178: electro ( -0.499, 0.329, 0.109) ( -0.499, 0.329, 0.109) ( 0.00, 0.00, 0.00)
178: 7 (133.858, 88.163, -4.538) (133.901, 88.209, -4.499) ( 0.03, 0.05, 0.86)
178: bond (120.107, -51.316, -45.582) (120.140, -51.282, -45.553) ( 0.03, 0.07, 0.06)
178: angle ( 14.796, 145.842, 41.461) ( 14.806, 145.853, 41.471) ( 0.07, 0.01, 0.02)
178: torsion ( -0.612, -0.558, 2.434) ( -0.612, -0.558, 2.435) ( 0.00, 0.00, 0.01)
178: vdw ( -0.433, -5.805, -2.852) ( -0.433, -5.804, -2.852) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v0i_ud1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v0z_c41.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v10_c61.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v11_c80.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v12_c39.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v13_c40.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v16_c47.sdf
178: 8 ( -8.961, 88.814, 12.903) ( -8.949, 88.851, 12.924) ( 0.13, 0.04, 0.16)
178: bond (-20.203, 101.675, 18.600) (-20.201, 101.710, 18.616) ( 0.01, 0.04, 0.09)
178: angle ( 38.037, -13.083, 7.156) ( 38.047, -13.081, 7.160) ( 0.03, 0.01, 0.06)
178: torsion (-21.767, -2.156, -9.606) (-21.768, -2.156, -9.606) ( 0.00, 0.00, 0.00)
178: vdw ( -5.028, 2.378, -3.247) ( -5.027, 2.378, -3.247) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 9 ( -1.781, 27.438, 6.210) ( -1.735, 27.485, 6.259) ( 2.59, 0.17, 0.79)
178: bond ( -2.842, -29.193, 13.720) ( -2.805, -29.158, 13.757) ( 1.28, 0.12, 0.27)
178: angle ( -6.775, 56.706, -9.037) ( -6.765, 56.718, -9.025) ( 0.15, 0.02, 0.13)
178: torsion ( 8.642, -0.633, 2.133) ( 8.642, -0.634, 2.133) ( 0.01, 0.02, 0.01)
178: vdw ( -0.806, 0.558, -0.606) ( -0.806, 0.558, -0.606) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 10 (121.026, 97.357, 77.519) (121.076, 97.405, 77.566) ( 0.04, 0.05, 0.06)
178: bond ( 55.916, 58.881, 22.131) ( 55.952, 58.916, 22.168) ( 0.06, 0.06, 0.17)
178: angle ( 65.497, 37.697, 49.927) ( 65.510, 37.710, 49.937) ( 0.02, 0.04, 0.02)
178: torsion ( -1.399, -1.243, 5.820) ( -1.399, -1.243, 5.820) ( 0.00, 0.00, 0.01)
178: vdw ( 1.013, 2.022, -0.358) ( 1.013, 2.022, -0.358) ( 0.01, 0.01, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 11 (-178.441, 56.536, -12.123) (-178.391, 56.584, -12.076) ( 0.03, 0.09, 0.39)
178: bond (-113.413, 39.694, -12.800) (-113.376, 39.729, -12.764) ( 0.03, 0.09, 0.28)
178: angle (-63.583, 15.799, 0.304) (-63.571, 15.813, 0.315) ( 0.02, 0.08, 0.31)
178: torsion ( -0.164, -0.169, 0.725) ( -0.164, -0.169, 0.726) ( 0.00, 0.00, 0.03)
178: vdw ( -1.281, 1.211, -0.352) ( -1.281, 1.211, -0.352) ( 0.00, 0.01, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 12 (-309.585, 168.570, -61.479) (-309.474, 168.656, -61.471) ( 0.04, 0.05, 0.01)
178: bond (-261.125, 204.404, -58.888) (-261.025, 204.475, -58.884) ( 0.04, 0.03, 0.01)
178: angle (-44.453, -44.369, -0.417) (-44.442, -44.354, -0.417) ( 0.03, 0.03, 0.01)
178: torsion ( 0.061, -0.086, -0.605) ( 0.061, -0.086, -0.601) ( 0.00, 0.00, 0.25)
178: vdw ( -4.068, 8.620, -1.569) ( -4.068, 8.620, -1.569) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 13 ( 43.845, -102.204, 20.477) ( 43.934, -102.124, 20.483) ( 0.20, 0.08, 0.03)
178: bond (117.722, -98.093, 27.700) (117.798, -98.025, 27.703) ( 0.06, 0.07, 0.01)
178: angle (-74.835, -7.801, -6.628) (-74.822, -7.789, -6.628) ( 0.02, 0.15, 0.00)
178: torsion ( 0.024, -0.039, -0.234) ( 0.024, -0.039, -0.230) ( 0.00, 0.00, 0.08)
178: vdw ( 2.133, 2.565, -0.133) ( 2.133, 2.565, -0.133) ( 0.00, 0.00, 0.00)
178: electro ( -1.199, 1.164, -0.229) ( -1.199, 1.164, -0.229) ( 0.00, 0.00, 0.00)
178: 14 (-36.109, -48.858, 3.417) (-36.039, -48.759, 3.424) ( 0.20, 0.20, 0.21)
178: bond (-115.278, -76.367, -0.800) (-115.221, -76.279, -0.797) ( 0.05, 0.11, 0.30)
178: angle ( 71.512, 27.575, 3.506) ( 71.525, 27.586, 3.506) ( 0.02, 0.04, 0.01)
178: torsion ( 0.015, -0.022, -0.148) ( 0.015, -0.022, -0.145) ( 0.00, 0.00, 0.05)
178: vdw ( 8.156, -0.533, 0.952) ( 8.157, -0.533, 0.952) ( 0.00, 0.00, 0.00)
178: electro ( -0.515, 0.489, -0.092) ( -0.515, 0.489, -0.092) ( 0.00, 0.00, 0.00)
178: 15 ( 33.113, 48.660, -4.041) ( 33.209, 48.734, -4.035) ( 0.29, 0.15, 0.17)
178: bond ( 31.105, 131.273, -16.544) ( 31.189, 131.334, -16.541) ( 0.27, 0.05, 0.02)
177: electro ( 0.459, 0.237, 0.338) ( 0.459, 0.237, 0.338) ( 0.00, 0.00, 0.00)
177: 37 ( -2.211, -0.190, -2.679) ( -2.204, -0.179, -2.676) ( 0.31, 0.20, 0.09)
177: bond ( 0.399, 0.635, 0.185) ( 0.403, 0.645, 0.186) ( 0.15, 0.62, 0.02)
177: angle ( 13.594, -7.458, -3.603) ( 13.596, -7.457, -3.603) ( 0.02, 0.01, 0.01)
177: torsion ( 0.415, -1.567, 4.535) ( 0.415, -1.567, 4.536) ( 0.00, 0.01, 0.03)
177: oop ( 0.038, -0.140, 0.405) ( 0.038, -0.140, 0.406) ( 0.00, 0.00, 0.00)
177: vdw (-17.930, 8.881, -5.857) (-17.930, 8.881, -5.856) ( 0.00, 0.00, 0.00)
177: electro ( 1.275, -0.541, 1.656) ( 1.275, -0.541, 1.656) ( 0.00, 0.00, 0.00)
177: 38 ( 9.311, 1.352, -6.637) ( 9.316, 1.363, -6.634) ( 0.06, 0.81, 0.04)
177: bond ( 1.512, -2.888, -1.076) ( 1.515, -2.878, -1.074) ( 0.19, 0.35, 0.13)
177: angle ( 10.740, 5.305, 0.937) ( 10.743, 5.306, 0.937) ( 0.03, 0.01, 0.00)
177: torsion ( -0.305, 1.578, -4.657) ( -0.305, 1.578, -4.656) ( 0.00, 0.01, 0.03)
177: oop ( -0.137, 0.409, -1.289) ( -0.137, 0.409, -1.289) ( 0.00, 0.00, 0.01)
177: vdw ( -1.519, -2.932, -0.753) ( -1.519, -2.932, -0.753) ( 0.00, 0.00, 0.00)
177: electro ( -0.980, -0.120, 0.202) ( -0.980, -0.120, 0.202) ( 0.00, 0.00, 0.00)
177: 39 ( 1.298, -0.194, -7.079) ( 1.305, -0.183, -7.077) ( 0.51, 0.21, 0.03)
177: bond ( -0.224, -0.345, -0.086) ( -0.220, -0.335, -0.086) ( 0.09, 0.33, 0.01)
177: angle ( 2.452, -1.417, -0.765) ( 2.455, -1.417, -0.765) ( 0.10, 0.06, 0.02)
177: torsion ( -0.666, 1.960, -5.949) ( -0.666, 1.960, -5.948) ( 0.00, 0.01, 0.02)
177: oop ( -0.029, 0.088, -0.271) ( -0.029, 0.088, -0.271) ( 0.00, 0.00, 0.00)
177: vdw ( -0.201, -0.365, -0.080) ( -0.201, -0.365, -0.080) ( 0.00, 0.00, 0.00)
177: electro ( -0.034, -0.115, 0.073) ( -0.034, -0.115, 0.073) ( 0.00, 0.00, 0.00)
177: 40 (-27.304, 17.741, -19.481) (-27.298, 17.750, -19.474) ( 0.02, 0.05, 0.04)
177: bond ( -4.047, 6.668, 5.962) ( -4.044, 6.676, 5.968) ( 0.07, 0.12, 0.11)
177: angle (-32.259, -8.720, -12.106) (-32.256, -8.719, -12.106) ( 0.01, 0.00, 0.00)
177: torsion ( 6.889, 17.653, -15.079) ( 6.889, 17.653, -15.078) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 0.215, -0.181, 0.385) ( 0.215, -0.181, 0.385) ( 0.00, 0.00, 0.00)
177: electro ( 1.899, 2.322, 1.356) ( 1.899, 2.322, 1.356) ( 0.00, 0.00, 0.00)
177: 41 (-10.604, -14.059, 10.085) (-10.592, -14.053, 10.085) ( 0.11, 0.05, 0.01)
177: bond ( 13.925, -8.026, 2.285) ( 13.936, -8.022, 2.285) ( 0.08, 0.04, 0.01)
177: angle ( -0.807, -1.358, 0.155) ( -0.806, -1.357, 0.156) ( 0.04, 0.10, 0.00)
177: torsion ( 0.151, -0.329, -2.076) ( 0.151, -0.329, -2.076) ( 0.00, 0.00, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw (-22.770, -3.334, 8.228) (-22.769, -3.333, 8.228) ( 0.00, 0.04, 0.00)
177: electro ( -1.103, -1.013, 1.492) ( -1.103, -1.013, 1.492) ( 0.00, 0.00, 0.00)
177: 42 ( 0.370, 6.728, -6.496) ( 0.381, 6.735, -6.494) ( 0.40, 0.11, 0.03)
177: bond (-12.221, 8.165, 2.759) (-12.211, 8.170, 2.760) ( 0.08, 0.05, 0.02)
177: angle ( 12.308, 18.327, 0.205) ( 12.309, 18.329, 0.205) ( 0.01, 0.01, 0.00)
177: torsion ( -2.872, 2.247, -19.362) ( -2.872, 2.247, -19.361) ( 0.00, 0.00, 0.01)
177: oop ( -0.023, 0.017, -0.155) ( -0.023, 0.017, -0.154) ( 0.00, 0.00, 0.00)
177: vdw ( 3.920, -22.664, 8.579) ( 3.920, -22.664, 8.579) ( 0.00, 0.00, 0.00)
177: electro ( -0.741, 0.636, 1.477) ( -0.741, 0.636, 1.477) ( 0.00, 0.00, 0.00)
177: 43 ( -2.306, 1.427, 5.607) ( -2.294, 1.432, 5.609) ( 0.55, 0.36, 0.03)
177: bond ( -0.821, -0.350, 0.047) ( -0.809, -0.347, 0.047) ( 1.00, 0.08, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v2a_13p.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v2q_nvg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v2v_v12.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v2z_cdm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v3e_nnd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v3h_i25.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v3i_xx6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v3o_i26.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v3r_xx7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v42_nds.sdf
173: ok 666 # number of heavy atoms match
173: ok 667 # number of heavy atoms match
173: ok 668 # number of heavy atoms match
173: ok 669 # number of heavy atoms match
173: ok 670 # number of heavy atoms match
173: ok 671 # number of heavy atoms match
173: ok 672 # number of heavy atoms match
173: ok 673 # number of heavy atoms match
173: ok 674 # number of heavy atoms match
173: ok 675 # number of heavy atoms match
173: ok 676 # number of heavy atoms match
173: ok 677 # number of heavy atoms match
173: ok 678 # number of heavy atoms match
173: ok 679 # number of heavy atoms match
173: ok 680 # number of heavy atoms match
173: ok 681 # number of heavy atoms match
173: ok 682 # number of heavy atoms match
173: ok 683 # number of heavy atoms match
173: ok 684 # number of heavy atoms match
173: ok 685 # number of heavy atoms match
173: ok 686 # number of heavy atoms match
173: ok 687 # number of heavy atoms match
173: ok 688 # number of heavy atoms match
173: ok 689 # number of heavy atoms match
173: ok 690 # number of heavy atoms match
173: ok 691 # number of heavy atoms match
173: ok 692 # number of heavy atoms match
173: ok 693 # number of heavy atoms match
173: ok 694 # number of heavy atoms match
173: ok 695 # number of heavy atoms match
173: ok 696 # number of heavy atoms match
173: ok 697 # number of heavy atoms match
173: ok 698 # number of heavy atoms match
173: ok 699 # number of heavy atoms match
173: ok 700 # number of heavy atoms match
173: ok 701 # number of heavy atoms match
173: ok 702 # number of heavy atoms match
173: ok 703 # number of heavy atoms match
173: ok 704 # number of heavy atoms match
173: ok 705 # number of heavy atoms match
173: ok 706 # number of heavy atoms match
173: ok 707 # number of heavy atoms match
173: ok 708 # number of heavy atoms match
173: ok 709 # number of heavy atoms match
173: ok 710 # number of heavy atoms match
173: ok 711 # number of heavy atoms match
173: ok 712 # number of heavy atoms match
173: ok 713 # number of heavy atoms match
173: ok 714 # number of heavy atoms match
173: ok 715 # number of heavy atoms match
173: ok 716 # number of heavy atoms match
173: ok 717 # number of heavy atoms match
173: ok 718 # number of heavy atoms match
173: ok 719 # number of heavy atoms match
173: ok 720 # number of heavy atoms match
173: ok 721 # number of heavy atoms match
173: ok 722 # number of heavy atoms match
173: ok 723 # number of heavy atoms match
173: ok 724 # number of heavy atoms match
173: ok 725 # number of heavy atoms match
173: ok 726 # number of heavy atoms match
173: ok 727 # number of heavy atoms match
173: ok 728 # number of heavy atoms match
173: ok 729 # number of heavy atoms match
173: ok 730 # number of heavy atoms match
173: ok 731 # number of heavy atoms match
173: ok 732 # number of heavy atoms match
173: ok 733 # number of heavy atoms match
173: ok 734 # number of heavy atoms match
173: ok 735 # number of heavy atoms match
173: ok 736 # number of heavy atoms match
173: ok 737 # number of heavy atoms match
173: ok 738 # number of heavy atoms match
173: ok 739 # number of heavy atoms match
173: ok 740 # number of heavy atoms match
173: ok 741 # number of heavy atoms match
173: ok 742 # number of heavy atoms match
173: ok 743 # number of heavy atoms match
173: ok 744 # number of heavy atoms match
173: ok 745 # number of heavy atoms match
173: ok 746 # number of heavy atoms match
173: ok 747 # number of heavy atoms match
173: ok 748 # number of heavy atoms match
173: ok 749 # number of heavy atoms match
173: ok 750 # number of heavy atoms match
173: ok 751 # number of heavy atoms match
173: ok 752 # number of heavy atoms match
173: ok 753 # number of heavy atoms match
173: ok 754 # number of heavy atoms match
173: ok 755 # number of heavy atoms match
173: ok 756 # number of heavy atoms match
173: ok 757 # number of heavy atoms match
173: ok 758 # number of heavy atoms match
173: ok 759 # number of heavy atoms match
173: ok 760 # number of heavy atoms match
173: ok 761 # number of heavy atoms match
173: ok 762 # number of heavy atoms match
173: ok 763 # number of heavy atoms match
173: ok 764 # number of heavy atoms match
173: ok 765 # number of heavy atoms match
173: ok 766 # number of heavy atoms match
173: ok 767 # number of heavy atoms match
173: ok 768 # number of heavy atoms match
173: ok 769 # number of heavy atoms match
173: ok 770 # number of heavy atoms match
173: ok 771 # number of heavy atoms match
173: ok 772 # number of heavy atoms match
173: ok 773 # number of heavy atoms match
173: ok 774 # number of heavy atoms match
173: ok 775 # number of heavy atoms match
173: ok 776 # number of heavy atoms match
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v5x_v5x.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v5z_sag.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v77_pay.sdf
178: angle ( -1.857, -74.929, 11.143) ( -1.845, -74.917, 11.143) ( 0.64, 0.02, 0.00)
178: torsion ( 0.027, -0.039, -0.263) ( 0.027, -0.039, -0.260) ( 0.00, 0.00, 0.08)
178: vdw ( 3.027, -7.745, 1.526) ( 3.027, -7.745, 1.526) ( 0.00, 0.00, 0.00)
178: electro ( 0.811, 0.101, 0.097) ( 0.811, 0.101, 0.097) ( 0.00, 0.00, 0.00)
178: 16 (121.317, -1.933, 14.143) (121.404, -1.852, 14.149) ( 0.07, 4.20, 0.04)
178: bond (133.239, -68.848, 24.454) (133.314, -68.779, 24.457) ( 0.06, 0.10, 0.01)
178: angle (-10.468, 68.924, -10.394) (-10.456, 68.937, -10.394) ( 0.12, 0.02, 0.00)
178: torsion ( 0.005, -0.025, -0.143) ( 0.005, -0.024, -0.140) ( 0.00, 0.00, 0.05)
178: vdw ( -2.434, -2.403, 0.153) ( -2.434, -2.403, 0.153) ( 0.00, 0.00, 0.00)
178: electro ( 0.975, 0.417, 0.073) ( 0.975, 0.417, 0.073) ( 0.00, 0.00, 0.00)
178: 17 (-325.590, 298.031, -75.555) (-325.500, 298.136, -75.547) ( 0.03, 0.04, 0.01)
178: bond (-371.855, 211.563, -66.837) (-371.779, 211.658, -66.833) ( 0.02, 0.04, 0.01)
178: angle ( 55.346, 85.009, -7.558) ( 55.360, 85.020, -7.558) ( 0.03, 0.01, 0.00)
178: torsion ( 0.036, -0.026, -0.174) ( 0.037, -0.026, -0.170) ( 0.00, 0.00, 0.06)
178: vdw ( -9.118, 1.484, -0.986) ( -9.118, 1.484, -0.986) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 18 (164.570, -216.301, 59.167) (164.657, -216.222, 59.174) ( 0.05, 0.04, 0.01)
178: bond (138.178, -139.130, 38.931) (138.251, -139.065, 38.934) ( 0.05, 0.05, 0.01)
178: angle ( 25.727, -77.475, 12.790) ( 25.740, -77.460, 12.791) ( 0.05, 0.02, 0.00)
178: torsion ( -0.695, 0.990, 6.900) ( -0.695, 0.990, 6.903) ( 0.00, 0.01, 0.04)
178: vdw ( 2.153, -5.046, 0.612) ( 2.153, -5.046, 0.612) ( 0.00, 0.00, 0.00)
178: electro ( -0.792, 4.359, -0.065) ( -0.792, 4.359, -0.065) ( 0.00, 0.00, 0.00)
178: 19 (-965.766, 2663.086, -575.860) (-965.690, 2663.170, -575.850) ( 0.01, 0.00, 0.00)
178: bond (-1418.917, 2382.703, -443.048) (-1418.856, 2382.777, -443.040) ( 0.00, 0.00, 0.00)
178: angle (447.095, 281.029, -129.732) (447.109, 281.038, -129.733) ( 0.00, 0.00, 0.00)
178: torsion ( 0.024, 0.039, 0.308) ( 0.024, 0.039, 0.309) ( 0.00, 0.00, 0.05)
178: vdw ( 6.033, -0.685, -3.387) ( 6.033, -0.685, -3.387) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 20 (114.232, -437.606, 83.440) (114.289, -437.539, 83.444) ( 0.05, 0.02, 0.00)
178: bond (358.499, -354.381, 86.813) (358.545, -354.320, 86.816) ( 0.01, 0.02, 0.00)
178: angle (-245.243, -83.323, -1.702) (-245.232, -83.318, -1.702) ( 0.00, 0.01, 0.01)
178: torsion ( 0.110, -0.237, -1.547) ( 0.110, -0.237, -1.546) ( 0.00, 0.00, 0.07)
178: vdw ( 0.866, 0.335, -0.124) ( 0.866, 0.335, -0.124) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 21 (1412.002, -2219.798, 590.177) (1412.038, -2219.762, 590.203) ( 0.00, 0.00, 0.00)
178: bond (1625.070, -1930.637, 478.096) (1625.097, -1930.605, 478.116) ( 0.00, 0.00, 0.00)
178: angle (-197.172, -290.361, 113.648) (-197.163, -290.357, 113.653) ( 0.00, 0.00, 0.00)
178: torsion ( 0.078, -0.157, -1.123) ( 0.078, -0.157, -1.123) ( 0.00, 0.00, 0.02)
178: vdw (-21.130, 1.015, -0.657) (-21.129, 1.015, -0.657) ( 0.00, 0.00, 0.00)
178: electro ( 5.156, 0.342, 0.213) ( 5.156, 0.342, 0.213) ( 0.00, 0.00, 0.00)
178: 22 (-366.659, -78.515, -15.951) (-366.643, -78.496, -15.948) ( 0.00, 0.02, 0.02)
178: bond (-171.955, -219.996, -39.220) (-171.945, -219.980, -39.219) ( 0.01, 0.01, 0.00)
178: angle (-23.182, 13.743, 24.534) (-23.181, 13.744, 24.536) ( 0.01, 0.01, 0.01)
178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: angle ( -1.083, 2.567, 0.368) ( -1.083, 2.570, 0.368) ( 0.05, 0.11, 0.00)
177: torsion ( 0.510, -0.522, 4.938) ( 0.510, -0.522, 4.939) ( 0.00, 0.00, 0.03)
177: oop ( -0.007, 0.007, -0.067) ( -0.007, 0.007, -0.067) ( 0.00, 0.00, 0.00)
177: vdw ( -0.522, -0.099, -0.057) ( -0.522, -0.099, -0.057) ( 0.00, 0.00, 0.00)
177: electro ( -0.384, -0.177, 0.379) ( -0.384, -0.177, 0.379) ( 0.00, 0.00, 0.00)
177: 44 ( -5.986, -2.975, 2.681) ( -5.983, -2.961, 2.682) ( 0.06, 0.48, 0.06)
177: bond ( -0.296, -2.388, -0.213) ( -0.295, -2.374, -0.213) ( 0.01, 0.59, 0.00)
177: angle ( -5.715, 0.653, 0.641) ( -5.711, 0.653, 0.641) ( 0.06, 0.00, 0.00)
177: torsion ( 0.220, -0.241, 2.378) ( 0.220, -0.241, 2.380) ( 0.00, 0.00, 0.06)
177: oop ( -0.015, 0.016, -0.163) ( -0.015, 0.016, -0.163) ( 0.00, 0.00, 0.00)
177: vdw ( -0.067, -0.429, -0.052) ( -0.067, -0.429, -0.052) ( 0.00, 0.00, 0.00)
177: electro ( -0.113, -0.587, 0.089) ( -0.113, -0.587, 0.089) ( 0.00, 0.00, 0.00)
177: 45 ( -4.994, -6.103, -3.487) ( -4.984, -6.096, -3.486) ( 0.21, 0.12, 0.05)
177: bond ( -0.789, 0.563, 0.120) ( -0.780, 0.568, 0.120) ( 0.73, 0.28, 0.00)
177: angle ( -4.396, -6.013, -0.114) ( -4.395, -6.011, -0.114) ( 0.03, 0.04, 0.00)
177: torsion ( -0.359, 0.325, -3.865) ( -0.359, 0.325, -3.864) ( 0.00, 0.00, 0.04)
177: oop ( 0.031, -0.024, 0.318) ( 0.031, -0.024, 0.318) ( 0.00, 0.00, 0.00)
177: vdw ( 0.303, -0.582, -0.053) ( 0.303, -0.582, -0.053) ( 0.00, 0.00, 0.00)
177: electro ( 0.216, -0.371, 0.107) ( 0.216, -0.371, 0.107) ( 0.00, 0.00, 0.00)
177: 46 ( -7.361, -5.194, -4.599) ( -7.348, -5.189, -4.597) ( 0.18, 0.11, 0.03)
177: bond ( 2.238, 0.795, -0.211) ( 2.250, 0.797, -0.210) ( 0.57, 0.13, 0.00)
177: angle (-10.695, 31.175, 3.704) (-10.695, 31.178, 3.704) ( 0.00, 0.01, 0.00)
177: torsion ( -0.176, 0.042, -1.728) ( -0.176, 0.042, -1.727) ( 0.00, 0.00, 0.08)
177: oop ( 0.041, -0.027, 0.336) ( 0.041, -0.027, 0.336) ( 0.00, 0.00, 0.00)
177: vdw ( 1.682, -36.672, -6.719) ( 1.682, -36.671, -6.719) ( 0.00, 0.00, 0.00)
177: electro ( -0.450, -0.507, 0.018) ( -0.450, -0.507, 0.018) ( 0.00, 0.00, 0.00)
177: 47 ( 4.005, 15.631, 18.729) ( 4.010, 15.635, 18.741) ( 0.12, 0.02, 0.06)
177: bond ( 9.903, 3.121, 20.511) ( 9.906, 3.121, 20.522) ( 0.03, 0.01, 0.05)
177: angle ( -5.970, 10.337, 1.308) ( -5.968, 10.340, 1.308) ( 0.03, 0.03, 0.04)
177: torsion ( 0.647, 3.917, -0.908) ( 0.647, 3.917, -0.908) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.318, -1.545, -2.238) ( -0.318, -1.545, -2.238) ( 0.00, 0.00, 0.00)
177: electro ( -0.257, -0.199, 0.056) ( -0.257, -0.199, 0.056) ( 0.00, 0.00, 0.00)
177: 48 ( 9.842, 10.206, -5.039) ( 9.854, 10.212, -5.036) ( 0.12, 0.05, 0.05)
177: bond ( -2.986, -1.468, -0.385) ( -2.974, -1.465, -0.385) ( 0.38, 0.18, 0.01)
177: angle ( 10.696, -22.969, 4.762) ( 10.696, -22.967, 4.764) ( 0.00, 0.01, 0.05)
177: torsion ( 1.009, -2.897, 3.227) ( 1.009, -2.897, 3.227) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 1.209, 38.024, -13.364) ( 1.209, 38.025, -13.364) ( 0.00, 0.00, 0.00)
177: electro ( -0.087, -0.483, 0.722) ( -0.087, -0.483, 0.722) ( 0.00, 0.00, 0.00)
177: 49 ( 4.853, -4.015, -5.505) ( 4.856, -4.013, -5.491) ( 0.07, 0.05, 0.24)
177: bond ( -1.510, 0.203, -5.553) ( -1.509, 0.203, -5.539) ( 0.07, 0.00, 0.24)
177: angle ( 5.932, -9.411, -1.962) ( 5.934, -9.409, -1.962) ( 0.04, 0.02, 0.01)
177: torsion ( 1.808, 3.507, -0.364) ( 1.808, 3.507, -0.364) ( 0.00, 0.00, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v7m_dte.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v7v_5fd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v91_s55.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2v9c_mre.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vag_v25.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vaq_vaw.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2var_kdf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vau_v20.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vba_p4t.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vbb_vaz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vbd_v10.sdf
178: vdw (-160.520, 122.573, -1.512) (-160.516, 122.575, -1.512) ( 0.00, 0.00, 0.03)
178: electro (-11.002, 5.165, 0.246) (-11.002, 5.165, 0.246) ( 0.00, 0.00, 0.00)
178: 23 (-22.584, 54.833, 6.425) (-22.566, 54.848, 6.428) ( 0.08, 0.03, 0.05)
178: bond ( 15.086, 13.833, 6.673) ( 15.101, 13.845, 6.676) ( 0.09, 0.09, 0.04)
178: angle (-45.622, 49.256, 1.036) (-45.620, 49.258, 1.036) ( 0.01, 0.01, 0.01)
178: torsion ( 0.047, 0.044, -0.198) ( 0.047, 0.044, -0.198) ( 0.00, 0.00, 0.01)
178: vdw ( 7.493, -8.141, -1.046) ( 7.493, -8.141, -1.046) ( 0.00, 0.00, 0.00)
178: electro ( 0.412, -0.158, -0.040) ( 0.412, -0.158, -0.040) ( 0.00, 0.00, 0.00)
178: 24 (-16.608, -19.937, -12.909) (-16.604, -19.911, -12.905) ( 0.02, 0.13, 0.03)
178: bond ( -3.330, -18.505, 2.198) ( -3.329, -18.479, 2.198) ( 0.02, 0.14, 0.01)
178: angle (-13.113, -0.092, -20.627) (-13.110, -0.092, -20.624) ( 0.02, 0.00, 0.02)
178: torsion ( 0.001, -0.003, -0.022) ( 0.001, -0.003, -0.022) ( 0.00, 0.00, 0.00)
178: vdw ( -0.167, -1.338, 5.543) ( -0.167, -1.338, 5.543) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 25 ( 11.683, 5.989, 18.013) ( 11.692, 5.996, 18.033) ( 0.07, 0.12, 0.11)
178: bond ( 19.057, 11.460, 31.582) ( 19.064, 11.462, 31.601) ( 0.03, 0.02, 0.06)
178: angle (-13.425, 45.799, -8.517) (-13.423, 45.803, -8.516) ( 0.02, 0.01, 0.01)
178: torsion ( -0.014, -0.022, 0.017) ( -0.014, -0.022, 0.017) ( 0.00, 0.00, 0.00)
178: vdw ( 6.066, -51.248, -5.069) ( 6.066, -51.246, -5.069) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 26 ( 0.724, -29.231, -9.886) ( 0.729, -29.220, -9.867) ( 0.37, 0.04, 0.20)
178: bond ( 4.372, -9.327, -14.621) ( 4.374, -9.320, -14.603) ( 0.04, 0.08, 0.13)
178: angle ( -0.345, -31.995, 20.315) ( -0.342, -31.992, 20.316) ( 0.13, 0.01, 0.00)
178: torsion ( -6.009, 0.002, -1.801) ( -6.009, 0.002, -1.801) ( 0.00, 0.00, 0.00)
178: vdw ( 2.706, 12.090, -13.779) ( 2.706, 12.090, -13.778) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 27 (-25.773, 20.839, -2.648) (-25.754, 20.850, -2.643) ( 0.07, 0.06, 0.18)
178: bond (-26.324, 19.256, -7.192) (-26.307, 19.266, -7.191) ( 0.07, 0.05, 0.02)
178: angle ( -1.773, -2.324, 0.259) ( -1.772, -2.322, 0.263) ( 0.07, 0.11, 0.09)
178: torsion ( 2.286, 4.628, 4.034) ( 2.286, 4.628, 4.034) ( 0.00, 0.00, 0.00)
178: vdw ( 0.038, -0.721, 0.252) ( 0.038, -0.721, 0.252) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 28 ( 31.717, 10.764, 4.950) ( 31.735, 10.776, 4.955) ( 0.06, 0.11, 0.10)
178: bond ( 24.691, 19.128, 8.139) ( 24.707, 19.138, 8.140) ( 0.07, 0.05, 0.02)
178: angle ( 4.802, -5.862, -0.807) ( 4.803, -5.860, -0.803) ( 0.04, 0.04, 0.26)
178: torsion ( 3.079, -3.340, -1.493) ( 3.079, -3.340, -1.494) ( 0.00, 0.00, 0.00)
178: vdw ( -0.855, 0.838, -0.889) ( -0.855, 0.838, -0.889) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 29 ( 17.273, -9.621, 3.628) ( 17.287, -9.611, 3.639) ( 0.08, 0.11, 0.30)
178: bond ( 27.772, -19.828, 22.921) ( 27.785, -19.821, 22.930) ( 0.05, 0.03, 0.04)
178: angle ( -7.655, -43.113, -27.996) ( -7.653, -43.111, -27.993) ( 0.03, 0.01, 0.01)
178: torsion ( -0.003, 0.001, 0.005) ( -0.003, 0.001, 0.005) ( 0.00, 0.00, 0.00)
178: vdw ( -2.841, 53.319, 8.698) ( -2.841, 53.320, 8.698) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 30 ( 8.872, 4.980, -31.183) ( 8.880, 4.987, -31.164) ( 0.10, 0.15, 0.06)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vbp_vb1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vc2_180.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vce_tc7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vcg_s17.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vci_2gj.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vcj_2eq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vcm_m11.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vcq_d25.sdf
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -1.168, 2.278, 2.124) ( -1.168, 2.278, 2.124) ( 0.00, 0.00, 0.00)
177: electro ( -0.210, -0.592, 0.251) ( -0.210, -0.592, 0.251) ( 0.00, 0.00, 0.00)
177: 50 ( 6.321, -10.163, 5.748) ( 6.324, -10.150, 5.751) ( 0.05, 0.13, 0.05)
177: bond ( 2.117, -12.995, 3.296) ( 2.118, -12.982, 3.297) ( 0.02, 0.10, 0.03)
177: angle ( 23.690, 2.886, -3.858) ( 23.692, 2.886, -3.856) ( 0.01, 0.01, 0.06)
177: torsion ( -2.667, -1.040, -2.383) ( -2.667, -1.040, -2.383) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw (-16.674, 1.224, 8.402) (-16.674, 1.224, 8.402) ( 0.00, 0.00, 0.00)
177: electro ( -0.144, -0.238, 0.291) ( -0.144, -0.238, 0.291) ( 0.00, 0.00, 0.00)
177: 51 (-11.159, 0.824, 1.383) (-11.152, 0.828, 1.391) ( 0.07, 0.31, 0.61)
177: bond ( 1.143, -0.477, -1.327) ( 1.148, -0.476, -1.320) ( 0.50, 0.05, 0.56)
177: angle ( 5.083, -23.043, 12.744) ( 5.085, -23.041, 12.745) ( 0.03, 0.01, 0.01)
177: torsion ( 1.056, -0.829, 1.218) ( 1.056, -0.829, 1.218) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw (-18.079, 25.401, -11.494) (-18.079, 25.401, -11.494) ( 0.00, 0.00, 0.00)
177: electro ( -0.361, -0.226, 0.242) ( -0.361, -0.226, 0.242) ( 0.00, 0.00, 0.00)
177: 52 ( 1.887, -12.873, 2.635) ( 1.891, -12.862, 2.638) ( 0.25, 0.09, 0.13)
177: bond ( 5.865, -12.571, 4.407) ( 5.867, -12.561, 4.409) ( 0.04, 0.08, 0.03)
177: angle (-16.261, -5.126, 7.034) (-16.259, -5.126, 7.035) ( 0.01, 0.01, 0.03)
177: torsion ( 0.084, -0.277, -0.902) ( 0.084, -0.277, -0.902) ( 0.00, 0.00, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 12.154, 5.201, -8.000) ( 12.154, 5.201, -7.999) ( 0.00, 0.00, 0.00)
177: electro ( 0.045, -0.099, 0.095) ( 0.045, -0.099, 0.095) ( 0.00, 0.00, 0.00)
177: 53 ( -4.015, -6.216, -4.357) ( -4.010, -6.213, -4.346) ( 0.14, 0.05, 0.25)
177: bond ( -2.836, -1.117, -4.722) ( -2.832, -1.116, -4.712) ( 0.13, 0.05, 0.21)
177: angle ( 3.989, -18.137, 1.897) ( 3.991, -18.135, 1.898) ( 0.04, 0.01, 0.04)
177: torsion ( -0.395, 0.435, 0.134) ( -0.395, 0.435, 0.134) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -4.529, 12.962, -1.841) ( -4.529, 12.962, -1.841) ( 0.00, 0.00, 0.00)
177: electro ( -0.244, -0.358, 0.175) ( -0.244, -0.358, 0.175) ( 0.00, 0.00, 0.00)
177: 54 ( 22.763, 4.803, 12.149) ( 22.766, 4.808, 12.161) ( 0.01, 0.10, 0.10)
177: bond ( 0.180, 1.829, -4.169) ( 0.180, 1.831, -4.157) ( 0.00, 0.12, 0.28)
177: angle ( 0.722, 24.102, 10.649) ( 0.724, 24.104, 10.649) ( 0.19, 0.01, 0.00)
177: torsion ( 0.581, 0.985, 0.459) ( 0.581, 0.985, 0.459) ( 0.00, 0.01, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 21.197, -22.786, 4.730) ( 21.197, -22.785, 4.730) ( 0.00, 0.00, 0.00)
177: electro ( 0.083, 0.673, 0.480) ( 0.083, 0.673, 0.480) ( 0.00, 0.00, 0.00)
177: 55 ( 21.127, 4.033, -4.874) ( 21.130, 4.041, -4.866) ( 0.01, 0.21, 0.16)
177: bond ( 0.015, -0.237, -0.235) ( 0.015, -0.230, -0.228) ( 0.00, 0.17, 0.16)
177: angle ( 17.782, 11.471, -10.444) ( 17.784, 11.472, -10.444) ( 0.01, 0.01, 0.01)
177: torsion ( -0.521, -0.663, 0.636) ( -0.521, -0.663, 0.636) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 2.327, -6.987, 3.715) ( 2.327, -6.987, 3.715) ( 0.01, 0.00, 0.00)
177: electro ( 1.525, 0.449, 1.454) ( 1.525, 0.449, 1.454) ( 0.00, 0.00, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vcw_zza.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vcx_d26.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vcz_vc3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vd0_d27.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vd1_d28.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vd4_p21.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vd5_bi8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vdm_agg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ve1_w2x.sdf
178: bond ( 14.300, 12.483, -24.570) ( 14.306, 12.488, -24.553) ( 0.04, 0.04, 0.07)
178: angle ( -5.491, -6.853, -6.683) ( -5.488, -6.850, -6.681) ( 0.05, 0.05, 0.02)
178: torsion ( -0.006, 0.007, 0.000) ( -0.006, 0.007, 0.000) ( 0.00, 0.00, 0.00)
178: vdw ( 0.068, -0.657, 0.070) ( 0.068, -0.657, 0.070) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 31 (-38.803, 21.558, -3.759) (-38.796, 21.575, -3.747) ( 0.02, 0.08, 0.31)
178: bond ( -9.767, 20.602, 16.092) ( -9.764, 20.617, 16.101) ( 0.03, 0.07, 0.06)
178: angle (-39.187, 1.263, -25.384) (-39.183, 1.265, -25.382) ( 0.01, 0.14, 0.01)
178: torsion ( 0.002, -0.008, 0.011) ( 0.002, -0.008, 0.011) ( 0.00, 0.00, 0.00)
178: vdw ( 10.149, -0.299, 5.522) ( 10.150, -0.299, 5.522) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 32 ( -1.413, -33.007, -7.791) ( -1.399, -32.990, -7.786) ( 0.98, 0.05, 0.06)
178: bond (-17.356, -19.718, -3.615) (-17.344, -19.703, -3.614) ( 0.07, 0.08, 0.01)
178: angle ( 25.951, -21.946, -4.917) ( 25.953, -21.945, -4.913) ( 0.01, 0.01, 0.08)
178: torsion ( 0.013, 0.004, -0.083) ( 0.013, 0.004, -0.083) ( 0.00, 0.00, 0.00)
178: vdw (-10.021, 8.654, 0.824) (-10.021, 8.654, 0.824) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 33 ( 14.342, 25.091, 24.049) ( 14.347, 25.101, 24.069) ( 0.04, 0.04, 0.08)
178: bond ( -8.159, 14.049, 22.197) ( -8.157, 14.056, 22.215) ( 0.03, 0.05, 0.08)
178: angle ( 25.372, 11.763, 1.871) ( 25.375, 11.766, 1.872) ( 0.01, 0.03, 0.07)
178: torsion ( -0.032, -0.072, 0.034) ( -0.032, -0.072, 0.034) ( 0.00, 0.00, 0.00)
178: vdw ( -2.839, -0.649, -0.052) ( -2.839, -0.649, -0.052) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 34 ( 14.982, 24.879, -21.566) ( 14.985, 24.891, -21.547) ( 0.02, 0.05, 0.09)
178: bond ( -1.186, 18.722, -25.133) ( -1.186, 18.732, -25.115) ( 0.01, 0.05, 0.07)
178: angle ( 16.567, 6.266, 3.891) ( 16.570, 6.268, 3.893) ( 0.02, 0.04, 0.04)
178: torsion ( 0.018, 0.066, 0.048) ( 0.018, 0.066, 0.048) ( 0.00, 0.00, 0.00)
178: vdw ( -0.417, -0.174, -0.372) ( -0.417, -0.174, -0.372) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 35 ( 4.828, 0.430, 0.212) ( 4.842, 0.451, 0.213) ( 0.29, 0.89, 0.02)
178: bond ( 1.611, 2.181, -0.163) ( 1.621, 2.200, -0.162) ( 0.63, 0.86, 0.00)
178: angle ( 3.124, -2.253, 0.734) ( 3.127, -2.251, 0.734) ( 0.12, 0.08, 0.00)
178: torsion ( 0.021, -0.030, -0.197) ( 0.021, -0.030, -0.196) ( 0.00, 0.00, 0.02)
178: vdw ( -0.881, 1.566, -0.324) ( -0.881, 1.566, -0.324) ( 0.00, 0.00, 0.00)
178: electro ( 0.953, -1.035, 0.162) ( 0.953, -1.035, 0.162) ( 0.00, 0.00, 0.00)
178: 36 (-38.521, 8.137, -5.650) (-38.493, 8.143, -5.648) ( 0.07, 0.08, 0.03)
178: bond (-41.790, 5.311, -5.340) (-41.762, 5.312, -5.339) ( 0.07, 0.01, 0.01)
178: angle ( 0.354, 2.444, -0.335) ( 0.354, 2.449, -0.335) ( 0.00, 0.22, 0.00)
178: torsion ( 0.022, -0.032, -0.207) ( 0.022, -0.032, -0.206) ( 0.00, 0.00, 0.01)
178: vdw ( 2.141, 0.498, 0.160) ( 2.141, 0.498, 0.160) ( 0.00, 0.01, 0.00)
178: electro ( 0.751, -0.084, 0.071) ( 0.751, -0.084, 0.071) ( 0.00, 0.00, 0.00)
178: 37 (-21.113, 33.562, -7.402) (-21.104, 33.587, -7.401) ( 0.05, 0.07, 0.03)
178: bond (-17.334, 38.426, -7.733) (-17.329, 38.450, -7.732) ( 0.03, 0.06, 0.01)
178: angle ( -3.889, -1.784, -0.159) ( -3.885, -1.783, -0.159) ( 0.12, 0.05, 0.00)
178: torsion ( -0.003, 0.004, 0.027) ( -0.003, 0.004, 0.028) ( 0.00, 0.00, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2veg_pmm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vek_asf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2veu_iz1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vev_iz2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vew_iz3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vex_iz4.sdf
178: vdw ( 0.176, -2.175, 0.348) ( 0.176, -2.175, 0.348) ( 0.00, 0.00, 0.00)
178: electro ( -0.062, -0.910, 0.114) ( -0.062, -0.910, 0.114) ( 0.00, 0.00, 0.00)
178: 38 ( -5.431, -0.451, 0.024) ( -5.417, -0.431, 0.025) ( 0.26, 0.91, 0.00)
178: bond ( -1.879, -2.467, 0.180) ( -1.868, -2.448, 0.180) ( 0.57, 0.74, 0.00)
178: angle ( -0.324, 0.244, 0.014) ( -0.321, 0.246, 0.014) ( 0.11, 0.05, 0.00)
178: torsion ( -0.045, 0.066, 0.437) ( -0.045, 0.066, 0.437) ( 0.00, 0.00, 0.03)
178: vdw ( -1.909, 0.542, -0.273) ( -1.909, 0.542, -0.273) ( 0.00, 0.00, 0.00)
178: electro ( -1.274, 1.163, -0.334) ( -1.274, 1.163, -0.334) ( 0.00, 0.00, 0.00)
178: 39 (204.595, -232.813, 17.423) (204.607, -232.783, 17.424) ( 0.01, 0.01, 0.00)
178: bond (-25.243, -90.642, 9.182) (-25.240, -90.615, 9.182) ( 0.01, 0.03, 0.01)
178: angle ( 46.593, -12.125, 8.430) ( 46.598, -12.125, 8.430) ( 0.01, 0.00, 0.00)
178: torsion ( 0.323, -0.400, -3.056) ( 0.323, -0.400, -3.055) ( 0.00, 0.00, 0.02)
178: vdw (176.635, -118.304, 3.193) (176.640, -118.302, 3.193) ( 0.00, 0.00, 0.02)
178: electro ( 6.286, -11.341, -0.326) ( 6.286, -11.341, -0.326) ( 0.00, 0.00, 0.00)
178: ok 2 # gradients
178: ok 3 # energy
178:
178: V A L I D A T E G R A D I E N T S
178:
178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
178: ----------------------------------------------------------------------------------------
178: 1 ( 25.189, 13.959, 7.126) ( 25.262, 14.010, 7.142) ( 0.29, 0.36, 0.21)
178: bond ( 58.080, 0.609, 15.368) ( 58.147, 0.652, 15.373) ( 0.12, 2.59, 0.03)
178: angle (-33.014, 13.257, -8.293) (-33.009, 13.265, -8.292) ( 0.02, 0.06, 0.00)
178: torsion ( -0.007, -0.001, 0.014) ( -0.006, -0.001, 0.024) ( 0.00, 0.00, 0.01)
178: vdw ( 0.130, 0.094, 0.037) ( 0.130, 0.094, 0.037) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 2 (-135.053, -156.995, -40.782) (-134.971, -156.926, -40.765) ( 0.06, 0.04, 0.04)
178: bond (-168.640, -135.476, -48.829) (-168.564, -135.417, -48.824) ( 0.04, 0.04, 0.01)
178: angle ( 33.577, -21.520, 8.093) ( 33.584, -21.510, 8.096) ( 0.02, 0.04, 0.04)
178: torsion ( 0.009, 0.001, -0.046) ( 0.010, 0.001, -0.037) ( 0.00, 0.00, 0.04)
178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 3 ( -0.629, -24.659, -0.927) ( -0.618, -24.639, -0.924) ( 0.65, 0.08, 0.29)
178: bond (-10.017, -15.265, -3.131) (-10.008, -15.245, -3.131) ( 0.08, 0.13, 0.02)
178: angle ( 13.893, -9.812, 3.354) ( 13.895, -9.811, 3.354) ( 0.01, 0.01, 0.00)
178: torsion ( -0.007, -0.001, 0.024) ( -0.007, -0.001, 0.027) ( 0.00, 0.00, 0.01)
178: vdw ( -3.372, 0.340, -0.879) ( -3.372, 0.340, -0.879) ( 0.00, 0.00, 0.00)
178: electro ( -1.126, 0.078, -0.295) ( -1.126, 0.078, -0.295) ( 0.00, 0.00, 0.00)
178: 4 ( 10.334, 23.137, 3.434) ( 10.342, 23.160, 3.437) ( 0.08, 0.10, 0.08)
178: bond ( -6.152, 11.706, -1.247) ( -6.146, 11.728, -1.247) ( 0.10, 0.19, 0.02)
178: angle ( 19.924, 11.039, 5.614) ( 19.926, 11.039, 5.614) ( 0.01, 0.01, 0.00)
178: torsion ( 0.009, 0.001, -0.036) ( 0.009, 0.001, -0.033) ( 0.00, 0.00, 0.01)
178: vdw ( -2.908, -0.086, -0.770) ( -2.908, -0.086, -0.770) ( 0.00, 0.00, 0.00)
178: electro ( -0.539, 0.478, -0.127) ( -0.539, 0.478, -0.127) ( 0.00, 0.00, 0.00)
178: 5 ( 2.550, -33.208, -0.403) ( 2.558, -33.185, -0.401) ( 0.31, 0.07, 0.10)
178: bond ( 12.210, -24.825, 2.432) ( 12.215, -24.802, 2.432) ( 0.05, 0.09, 0.00)
178: angle (-14.826, -7.709, -4.160) (-14.824, -7.709, -4.159) ( 0.01, 0.01, 0.00)
178: torsion ( 0.004, 0.000, -0.017) ( 0.004, 0.000, -0.015) ( 0.00, 0.00, 0.00)
178: vdw ( 3.498, -0.119, 0.920) ( 3.498, -0.119, 0.920) ( 0.00, 0.00, 0.00)
178: electro ( 1.664, -0.556, 0.422) ( 1.664, -0.556, 0.422) ( 0.00, 0.00, 0.00)
178: 6 (117.977, 192.469, 37.516) (118.027, 192.554, 37.534) ( 0.04, 0.04, 0.05)
178: bond (128.247, 182.517, 39.697) (128.287, 182.596, 39.700) ( 0.03, 0.04, 0.01)
178: angle (-13.318, 9.894, -3.023) (-13.308, 9.900, -3.010) ( 0.08, 0.06, 0.43)
178: torsion ( -0.009, -0.001, 0.033) ( -0.009, -0.001, 0.035) ( 0.00, 0.00, 0.00)
178: vdw ( 3.057, 0.060, 0.809) ( 3.057, 0.060, 0.809) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 7 (-20.624, -15.019, -6.028) (-20.600, -14.975, -6.022) ( 0.12, 0.30, 0.10)
178: bond (-13.952, -19.555, -4.305) (-13.930, -19.511, -4.303) ( 0.16, 0.22, 0.05)
178: angle ( -6.267, 4.824, -1.607) ( -6.264, 4.826, -1.603) ( 0.04, 0.03, 0.25)
178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: vdw ( -0.406, -0.289, -0.116) ( -0.406, -0.289, -0.116) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: ok 4 # gradients
178: ok 5 # energy
178:
178: V A L I D A T E G R A D I E N T S
178:
178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
178: ----------------------------------------------------------------------------------------
178: 1 ( 19.613, 39.037, -65.938) ( 19.662, 39.085, -65.888) ( 0.25, 0.12, 0.07)
178: bond ( 35.363, 4.708, -8.226) ( 35.398, 4.745, -8.190) ( 0.10, 0.78, 0.44)
178: angle (-11.879, 31.622, -54.395) (-11.867, 31.633, -54.382) ( 0.10, 0.04, 0.02)
178: torsion ( -0.001, 0.614, 0.357) ( -0.001, 0.615, 0.357) ( 0.00, 0.03, 0.01)
178: vdw ( -3.869, 2.093, -3.674) ( -3.868, 2.093, -3.674) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 2 (119.205, -77.444, 130.932) (119.268, -77.418, 130.999) ( 0.05, 0.03, 0.05)
178: bond ( 91.119, -30.475, 52.665) ( 91.170, -30.454, 52.724) ( 0.06, 0.07, 0.11)
178: angle ( 28.099, -45.486, 79.118) ( 28.111, -45.483, 79.125) ( 0.04, 0.01, 0.01)
178: torsion ( -0.013, -1.484, -0.850) ( -0.013, -1.481, -0.849) ( 0.00, 0.18, 0.08)
178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 3 (-73.250, -10.850, 16.560) (-73.232, -10.836, 16.599) ( 0.02, 0.13, 0.24)
178: bond (-24.487, -24.043, 41.291) (-24.473, -24.030, 41.330) ( 0.06, 0.05, 0.09)
178: angle (-50.205, 12.814, -22.277) (-50.201, 12.815, -22.276) ( 0.01, 0.00, 0.00)
178: torsion ( 0.001, -0.781, -0.453) ( 0.001, -0.780, -0.453) ( 0.00, 0.05, 0.01)
178: vdw ( 0.738, 2.422, -4.194) ( 0.738, 2.422, -4.194) ( 0.01, 0.00, 0.00)
178: electro ( 0.704, -1.262, 2.192) ( 0.704, -1.262, 2.192) ( 0.00, 0.00, 0.00)
178: 4 ( 44.508, 37.050, -48.266) ( 44.565, 37.070, -48.218) ( 0.13, 0.05, 0.10)
178: bond (-23.001, 31.457, -52.235) (-22.956, 31.470, -52.196) ( 0.20, 0.04, 0.07)
178: angle ( 65.099, -0.277, 0.177) ( 65.110, -0.275, 0.184) ( 0.02, 0.07, 0.14)
178: torsion ( 0.043, 6.051, 3.476) ( 0.043, 6.055, 3.477) ( 0.00, 0.07, 0.04)
178: vdw ( 2.367, -0.181, 0.316) ( 2.367, -0.181, 0.316) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 5 ( -5.312, 28.754, -58.081) ( -5.302, 28.761, -58.062) ( 0.19, 0.03, 0.03)
178: bond ( 24.769, 25.591, -45.408) ( 24.774, 25.597, -45.389) ( 0.02, 0.02, 0.04)
178: angle (-37.301, 8.972, -15.298) (-37.296, 8.972, -15.297) ( 0.01, 0.00, 0.00)
178: torsion ( -0.040, -3.223, -1.839) ( -0.040, -3.222, -1.839) ( 0.00, 0.04, 0.02)
178: vdw ( 7.168, -3.099, 5.355) ( 7.168, -3.099, 5.355) ( 0.00, 0.00, 0.00)
178: electro ( 0.092, 0.513, -0.892) ( 0.092, 0.513, -0.892) ( 0.00, 0.00, 0.00)
178: 6 (-66.742, -5.678, 5.781) (-66.712, -5.676, 5.785) ( 0.04, 0.05, 0.08)
178: bond (-68.080, -2.555, 3.484) (-68.050, -2.555, 3.485) ( 0.04, 0.01, 0.01)
178: angle ( 0.031, -0.395, 0.321) ( 0.031, -0.394, 0.324) ( 0.00, 0.05, 0.12)
178: torsion ( 0.009, -1.188, -0.694) ( 0.009, -1.187, -0.694) ( 0.00, 0.08, 0.02)
178: vdw ( 2.093, -2.289, 3.970) ( 2.093, -2.289, 3.971) ( 0.00, 0.00, 0.00)
178: electro ( -0.795, 0.749, -1.300) ( -0.795, 0.749, -1.300) ( 0.00, 0.00, 0.00)
178: 7 (-12.100, -37.172, 8.219) (-12.095, -37.146, 8.223) ( 0.04, 0.07, 0.05)
178: bond (-10.745, -36.692, 0.762) (-10.743, -36.666, 0.762) ( 0.02, 0.07, 0.01)
178: angle ( 1.275, -0.185, 9.111) ( 1.278, -0.185, 9.115) ( 0.24, 0.00, 0.05)
178: torsion ( -0.001, 0.000, -0.007) ( -0.001, 0.000, -0.007) ( 0.00, 0.00, 0.00)
178: vdw ( -2.629, -0.295, -1.648) ( -2.629, -0.295, -1.648) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 8 (-12.272, 11.176, 36.423) (-12.267, 11.185, 36.444) ( 0.04, 0.08, 0.06)
178: bond (-10.895, 17.429, 32.321) (-10.893, 17.434, 32.341) ( 0.02, 0.03, 0.06)
178: angle ( 1.384, -7.884, 4.714) ( 1.387, -7.880, 4.715) ( 0.22, 0.04, 0.03)
178: torsion ( 0.001, -0.006, 0.003) ( 0.001, -0.006, 0.003) ( 0.00, 0.00, 0.00)
178: vdw ( -2.762, 1.636, -0.616) ( -2.762, 1.636, -0.616) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 9 (-13.893, 14.965, -25.900) (-13.885, 14.974, -25.882) ( 0.06, 0.06, 0.07)
178: bond (-14.232, 14.453, -24.883) (-14.227, 14.458, -24.866) ( 0.04, 0.04, 0.07)
178: angle ( 3.445, 0.795, -1.510) ( 3.448, 0.798, -1.509) ( 0.08, 0.26, 0.10)
178: torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00)
178: vdw ( -3.106, -0.288, 0.489) ( -3.106, -0.288, 0.489) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: ok 6 # gradients
178: ok 7 # energy
178:
178: V A L I D A T E G R A D I E N T S
178:
178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
178: ----------------------------------------------------------------------------------------
178: 1 (-25.630, -28.431, 14.154) (-25.582, -28.381, 14.202) ( 0.19, 0.18, 0.34)
178: bond (-19.895, 7.377, -11.925) (-19.860, 7.414, -11.888) ( 0.17, 0.50, 0.30)
178: angle (-14.896, -48.982, 7.455) (-14.883, -48.968, 7.466) ( 0.08, 0.03, 0.15)
178: torsion ( -5.124, 7.031, 17.238) ( -5.124, 7.031, 17.239) ( 0.00, 0.00, 0.00)
178: vdw ( 14.285, 6.143, 1.385) ( 14.285, 6.143, 1.385) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 2 (-128.910, 113.784, -158.185) (-128.872, 113.809, -158.176) ( 0.03, 0.02, 0.01)
178: bond (-121.810, -58.450, -11.109) (-121.773, -58.436, -11.104) ( 0.03, 0.02, 0.05)
178: angle (-22.250, 193.608, -95.414) (-22.250, 193.620, -95.412) ( 0.00, 0.01, 0.00)
178: torsion ( 15.151, -21.375, -51.661) ( 15.151, -21.375, -51.660) ( 0.00, 0.00, 0.00)
178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 3 ( 25.701, -34.004, -11.496) ( 25.706, -33.978, -11.492) ( 0.02, 0.08, 0.04)
178: bond ( -1.395, -30.167, -5.745) ( -1.395, -30.140, -5.745) ( 0.01, 0.09, 0.01)
178: angle (-26.840, 0.424, 4.286) (-26.837, 0.424, 4.289) ( 0.01, 0.01, 0.09)
178: torsion ( 8.044, 1.903, -11.939) ( 8.044, 1.903, -11.939) ( 0.00, 0.00, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vey_iz5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vf3_gvs.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vf5_glp.sdf
177: 56 ( 3.908, 1.796, -13.266) ( 3.911, 1.802, -13.254) ( 0.08, 0.30, 0.09)
177: bond ( 0.874, 8.800, -15.941) ( 0.874, 8.804, -15.930) ( 0.01, 0.04, 0.07)
177: angle ( -5.575, -7.591, -4.500) ( -5.572, -7.589, -4.500) ( 0.04, 0.02, 0.01)
177: torsion ( 1.423, -0.373, -0.128) ( 1.423, -0.373, -0.128) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 7.032, 0.080, 6.647) ( 7.033, 0.080, 6.647) ( 0.01, 0.00, 0.00)
177: electro ( 0.153, 0.879, 0.657) ( 0.153, 0.879, 0.657) ( 0.00, 0.00, 0.00)
177: 57 ( -0.993, 9.172, 6.879) ( -0.990, 9.180, 6.888) ( 0.32, 0.09, 0.12)
177: bond ( -0.691, 10.301, 11.010) ( -0.691, 10.308, 11.018) ( 0.01, 0.06, 0.07)
177: angle ( 1.902, -2.517, 2.472) ( 1.905, -2.516, 2.473) ( 0.13, 0.04, 0.04)
177: torsion ( -1.228, 1.073, -1.081) ( -1.228, 1.073, -1.081) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.546, 0.031, -5.692) ( -0.545, 0.031, -5.692) ( 0.03, 0.00, 0.00)
177: electro ( -0.430, 0.284, 0.170) ( -0.430, 0.284, 0.170) ( 0.00, 0.00, 0.00)
177: 58 ( -3.180, -10.598, 1.768) ( -3.177, -10.591, 1.778) ( 0.08, 0.07, 0.56)
177: bond ( -0.166, -6.219, 7.992) ( -0.166, -6.213, 8.001) ( 0.00, 0.09, 0.11)
177: angle ( -4.819, -4.069, -3.260) ( -4.816, -4.067, -3.259) ( 0.05, 0.04, 0.03)
177: torsion ( 1.374, -1.374, -1.038) ( 1.374, -1.374, -1.038) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 0.903, 1.531, -0.692) ( 0.903, 1.531, -0.692) ( 0.01, 0.00, 0.00)
177: electro ( -0.471, -0.467, -1.234) ( -0.471, -0.467, -1.234) ( 0.00, 0.00, 0.00)
177: 59 ( -1.672, -1.065, -14.649) ( -1.669, -1.057, -14.640) ( 0.19, 0.73, 0.06)
177: bond ( 1.255, 11.287, -12.325) ( 1.255, 11.294, -12.318) ( 0.01, 0.06, 0.06)
177: angle ( -0.945, 0.841, 0.675) ( -0.942, 0.842, 0.676) ( 0.24, 0.09, 0.06)
177: torsion ( 2.095, -1.868, -1.500) ( 2.095, -1.868, -1.500) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -4.139, -11.853, -2.429) ( -4.138, -11.853, -2.428) ( 0.01, 0.00, 0.00)
177: electro ( 0.062, 0.529, 0.929) ( 0.062, 0.529, 0.929) ( 0.00, 0.00, 0.00)
177: 60 ( 4.180, 0.851, 15.801) ( 4.183, 0.856, 15.812) ( 0.08, 0.44, 0.07)
177: bond ( 1.295, 8.702, 15.115) ( 1.295, 8.705, 15.125) ( 0.01, 0.04, 0.07)
177: angle ( 15.182, -5.824, 2.050) ( 15.184, -5.823, 2.051) ( 0.02, 0.03, 0.02)
177: torsion ( -1.577, 2.708, -1.424) ( -1.577, 2.708, -1.424) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw (-10.178, -4.507, -0.246) (-10.177, -4.507, -0.246) ( 0.01, 0.00, 0.00)
177: electro ( -0.543, -0.228, 0.305) ( -0.543, -0.228, 0.305) ( 0.00, 0.00, 0.00)
177: 61 ( -3.607, -11.430, -21.611) ( -3.604, -11.416, -21.608) ( 0.08, 0.11, 0.02)
177: bond ( 0.549, -8.292, 2.402) ( 0.549, -8.280, 2.403) ( 0.01, 0.16, 0.05)
177: angle ( -2.924, -5.064, -16.780) ( -2.921, -5.064, -16.778) ( 0.08, 0.00, 0.01)
177: torsion ( -0.304, -2.407, -8.223) ( -0.304, -2.407, -8.223) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -1.536, 3.527, 1.222) ( -1.536, 3.527, 1.222) ( 0.02, 0.00, 0.00)
177: electro ( 0.607, 0.806, -0.231) ( 0.607, 0.806, -0.231) ( 0.00, 0.00, 0.00)
177: 62 (-13.552, 3.271, -1.933) (-13.548, 3.282, -1.929) ( 0.02, 0.35, 0.23)
177: bond ( -3.163, 10.307, -4.939) ( -3.162, 10.318, -4.937) ( 0.03, 0.10, 0.05)
177: angle ( -7.456, 1.314, 7.520) ( -7.454, 1.314, 7.522) ( 0.03, 0.04, 0.03)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vft_sor.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vg2_dpo.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vg5_nnc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vg6_nnb.sdf
178: vdw ( 45.892, -6.165, 1.903) ( 45.893, -6.165, 1.903) ( 0.00, 0.00, 0.01)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 4 ( 29.422, 24.486, 0.356) ( 29.443, 24.493, 0.363) ( 0.07, 0.03, 0.25)
178: bond ( 29.102, 11.932, -12.746) ( 29.123, 11.935, -12.742) ( 0.07, 0.03, 0.03)
178: angle ( 0.008, 2.865, 2.705) ( 0.009, 2.868, 2.708) ( 0.00, 0.12, 0.12)
178: torsion ( 0.559, 9.747, 10.407) ( 0.559, 9.747, 10.407) ( 0.00, 0.00, 0.00)
178: vdw ( -0.248, -0.058, -0.010) ( -0.248, -0.058, -0.010) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 5 (-14.201, -18.014, 39.388) (-14.197, -18.010, 39.416) ( 0.02, 0.02, 0.07)
178: bond ( -0.398, 5.832, 34.590) ( -0.398, 5.833, 34.617) ( 0.01, 0.01, 0.08)
178: angle ( -6.363, -12.617, 2.052) ( -6.359, -12.613, 2.052) ( 0.05, 0.03, 0.01)
178: torsion ( -8.696, -11.525, 1.842) ( -8.696, -11.525, 1.842) ( 0.00, 0.00, 0.00)
178: vdw ( 1.256, 0.295, 0.904) ( 1.256, 0.295, 0.904) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 6 (189.902, -122.303, 155.949) (189.974, -122.252, 155.970) ( 0.04, 0.04, 0.01)
178: bond (103.167, 13.570, 25.866) (103.234, 13.611, 25.884) ( 0.06, 0.30, 0.07)
178: angle (105.259, -154.157, 97.805) (105.264, -154.146, 97.807) ( 0.00, 0.01, 0.00)
178: torsion (-10.098, 14.460, 34.616) (-10.098, 14.460, 34.618) ( 0.00, 0.00, 0.00)
178: vdw ( -8.426, 3.824, -2.338) ( -8.426, 3.824, -2.338) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 7 ( 28.297, 20.835, 1.996) ( 28.342, 20.848, 2.008) ( 0.16, 0.06, 0.60)
178: bond ( 12.873, -5.976, 6.570) ( 12.917, -5.967, 6.582) ( 0.34, 0.16, 0.18)
178: angle ( 15.468, 26.087, -6.706) ( 15.469, 26.090, -6.706) ( 0.01, 0.01, 0.00)
178: torsion ( -0.587, 0.850, 1.922) ( -0.587, 0.850, 1.922) ( 0.00, 0.01, 0.02)
178: vdw ( 0.543, -0.126, 0.210) ( 0.543, -0.126, 0.210) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 8 (-104.818, 43.447, -42.297) (-104.813, 43.471, -42.291) ( 0.00, 0.06, 0.01)
178: bond ( -1.848, 55.726, -25.609) ( -1.848, 55.750, -25.603) ( 0.02, 0.04, 0.02)
178: angle (-50.415, -7.276, -12.204) (-50.413, -7.275, -12.204) ( 0.00, 0.00, 0.00)
178: torsion ( 0.751, -1.091, -2.429) ( 0.751, -1.091, -2.429) ( 0.00, 0.01, 0.01)
178: vdw (-53.305, -3.913, -2.055) (-53.304, -3.913, -2.055) ( 0.00, 0.00, 0.01)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: ok 8 # gradients
178: ok 9 # energy
178:
178: V A L I D A T E G R A D I E N T S
178:
178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
178: ----------------------------------------------------------------------------------------
178: 1 (105.440, -149.985, 260.331) (105.486, -149.942, 260.360) ( 0.04, 0.03, 0.01)
178: bond (105.838, -149.765, 260.004) (105.879, -149.728, 260.027) ( 0.04, 0.02, 0.01)
178: angle ( -0.389, -0.217, 0.334) ( -0.384, -0.211, 0.340) ( 0.21, 0.12, 0.21)
178: torsion ( -0.009, -0.003, -0.007) ( -0.009, -0.003, -0.007) ( 0.00, 0.00, 0.00)
178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 2 (-90.439, 1.612, -3.158) (-90.384, 1.663, -3.108) ( 0.06, 3.15, 1.59)
178: bond (-96.521, -0.000, 0.010) (-96.477, 0.040, 0.049) ( 0.05, 0.00, 0.04)
178: angle ( 0.198, -0.177, -0.044) ( 0.210, -0.166, -0.033) ( 0.22, 0.20, 0.05)
178: torsion ( -0.000, 0.004, -0.001) ( 0.000, 0.004, -0.002) ( 0.00, 0.00, 0.00)
178: vdw ( 5.883, 1.786, -3.123) ( 5.883, 1.786, -3.122) ( 0.00, 0.01, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 3 ( 17.766, 85.074, -3.307) ( 17.818, 85.129, -3.256) ( 0.29, 0.06, 1.52)
178: bond ( 31.918, 90.924, -0.196) ( 31.958, 90.967, -0.157) ( 0.13, 0.05, 0.78)
178: angle ( -0.248, -0.340, -0.003) ( -0.237, -0.328, 0.008) ( 0.28, 0.38, 0.00)
178: torsion ( 0.004, -0.001, 0.009) ( 0.004, -0.001, 0.009) ( 0.00, 0.00, 0.00)
178: vdw (-13.908, -5.509, -3.117) (-13.907, -5.509, -3.117) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 4 ( 17.700, -39.682, -75.828) ( 17.751, -39.631, -75.775) ( 0.29, 0.13, 0.07)
178: bond ( 32.121, -45.510, -79.026) ( 32.161, -45.470, -78.984) ( 0.12, 0.09, 0.05)
178: angle ( -0.358, 0.352, -0.032) ( -0.347, 0.363, -0.021) ( 0.40, 0.38, 0.03)
178: torsion ( -0.001, 0.004, -0.002) ( -0.001, 0.004, -0.002) ( 0.00, 0.00, 0.00)
178: vdw (-14.062, 5.472, 3.232) (-14.062, 5.473, 3.232) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 5 (-44.578, 218.066, 0.111) (-44.571, 218.092, 0.116) ( 0.02, 0.01, 0.05)
178: bond (-74.014, 208.993, -0.001) (-74.010, 209.018, 0.000) ( 0.01, 0.01, 0.00)
178: angle ( -0.340, -0.120, -0.061) ( -0.338, -0.120, -0.057) ( 0.09, 0.00, 0.02)
178: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00)
178: vdw ( 29.776, 9.193, 0.174) ( 29.777, 9.193, 0.174) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 6 (-74.306, -104.570, 181.478) (-74.299, -104.561, 181.498) ( 0.01, 0.01, 0.01)
178: bond (-73.876, -104.552, 181.024) (-73.872, -104.545, 181.043) ( 0.01, 0.01, 0.01)
178: angle ( 0.043, 0.173, 0.119) ( 0.046, 0.176, 0.120) ( 0.01, 0.05, 0.01)
178: torsion ( -0.000, 0.002, 0.001) ( 0.000, 0.002, 0.001) ( 0.00, 0.00, 0.00)
178: vdw ( -0.473, -0.193, 0.334) ( -0.473, -0.193, 0.334) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 7 (-43.647, -109.104, -189.246) (-43.639, -109.094, -189.226) ( 0.02, 0.01, 0.01)
178: bond (-73.841, -104.519, -181.111) (-73.837, -104.512, -181.092) ( 0.01, 0.01, 0.01)
178: angle ( 0.080, 0.216, -0.161) ( 0.083, 0.219, -0.160) ( 0.02, 0.06, 0.02)
178: torsion ( -0.000, -0.003, 0.002) ( 0.000, -0.003, 0.002) ( 0.00, 0.00, 0.00)
178: vdw ( 30.115, -4.798, -7.975) ( 30.116, -4.798, -7.975) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 8 (221.220, -6.123, -3.930) (221.248, -6.119, -3.925) ( 0.01, 0.07, 0.12)
178: bond (221.839, -0.001, -0.001) (221.867, 0.000, 0.000) ( 0.01, 0.00, 0.00)
178: angle ( -0.000, 0.445, -0.090) ( 0.000, 0.448, -0.086) ( 0.00, 0.13, 0.03)
178: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00)
178: vdw ( -0.619, -6.567, -3.838) ( -0.619, -6.567, -3.838) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 9 (-82.802, 99.667, 177.060) (-82.795, 99.677, 177.080) ( 0.01, 0.01, 0.01)
178: bond (-73.876, 104.538, 181.024) (-73.872, 104.545, 181.043) ( 0.01, 0.01, 0.01)
178: angle ( 0.231, -0.092, 0.146) ( 0.235, -0.090, 0.148) ( 0.07, 0.02, 0.02)
178: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00)
178: vdw ( -9.158, -4.779, -4.111) ( -9.158, -4.778, -4.111) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vg7_nni.sdf
173: ok 777 # number of heavy atoms match
173: ok 778 # number of heavy atoms match
173: ok 779 # number of heavy atoms match
173: ok 780 # number of heavy atoms match
173: ok 781 # number of heavy atoms match
173: ok 782 # number of heavy atoms match
173: ok 783 # number of heavy atoms match
173: ok 784 # number of heavy atoms match
173: ok 785 # number of heavy atoms match
173: ok 786 # number of heavy atoms match
173: ok 787 # number of heavy atoms match
173: ok 788 # number of heavy atoms match
173: ok 789 # number of heavy atoms match
173: ok 790 # number of heavy atoms match
173: ok 791 # number of heavy atoms match
173: ok 792 # number of heavy atoms match
173: ok 793 # number of heavy atoms match
173: ok 794 # number of heavy atoms match
173: ok 795 # number of heavy atoms match
173: ok 796 # number of heavy atoms match
173: ok 797 # number of heavy atoms match
173: ok 798 # number of heavy atoms match
173: ok 799 # number of heavy atoms match
173: ok 800 # number of heavy atoms match
173: ok 801 # number of heavy atoms match
173: ok 802 # number of heavy atoms match
173: ok 803 # number of heavy atoms match
173: ok 804 # number of heavy atoms match
173: ok 805 # number of heavy atoms match
173: ok 806 # number of heavy atoms match
173: ok 807 # number of heavy atoms match
173: ok 808 # number of heavy atoms match
173: ok 809 # number of heavy atoms match
173: ok 810 # number of heavy atoms match
173: ok 811 # number of heavy atoms match
173: ok 812 # number of heavy atoms match
173: ok 813 # number of heavy atoms match
173: ok 814 # number of heavy atoms match
173: ok 815 # number of heavy atoms match
173: ok 816 # number of heavy atoms match
173: ok 817 # number of heavy atoms match
173: ok 818 # number of heavy atoms match
173: ok 819 # number of heavy atoms match
173: ok 820 # number of heavy atoms match
173: ok 821 # number of heavy atoms match
173: ok 822 # number of heavy atoms match
173: ok 823 # number of heavy atoms match
173: ok 824 # number of heavy atoms match
173: ok 825 # number of heavy atoms match
173: ok 826 # number of heavy atoms match
173: ok 827 # number of heavy atoms match
173: ok 828 # number of heavy atoms match
173: ok 829 # number of heavy atoms match
173: ok 830 # number of heavy atoms match
173: ok 831 # number of heavy atoms match
173: ok 832 # number of heavy atoms match
173: ok 833 # number of heavy atoms match
173: ok 834 # number of heavy atoms match
173: ok 835 # number of heavy atoms match
173: ok 836 # number of heavy atoms match
173: ok 837 # number of heavy atoms match
173: ok 838 # number of heavy atoms match
173: ok 839 # number of heavy atoms match
173: ok 840 # number of heavy atoms match
173: ok 841 # number of heavy atoms match
173: ok 842 # number of heavy atoms match
173: ok 843 # number of heavy atoms match
173: ok 844 # number of heavy atoms match
173: ok 845 # number of heavy atoms match
173: ok 846 # number of heavy atoms match
173: ok 847 # number of heavy atoms match
173: ok 848 # number of heavy atoms match
173: ok 849 # number of heavy atoms match
173: ok 850 # number of heavy atoms match
173: ok 851 # number of heavy atoms match
173: ok 852 # number of heavy atoms match
173: ok 853 # number of heavy atoms match
173: ok 854 # number of heavy atoms match
173: ok 855 # number of heavy atoms match
173: ok 856 # number of heavy atoms match
173: ok 857 # number of heavy atoms match
173: ok 858 # number of heavy atoms match
173: ok 859 # number of heavy atoms match
173: ok 860 # number of heavy atoms match
173: ok 861 # number of heavy atoms match
173: ok 862 # number of heavy atoms match
173: ok 863 # number of heavy atoms match
173: ok 864 # number of heavy atoms match
173: ok 865 # number of heavy atoms match
173: ok 866 # number of heavy atoms match
173: ok 867 # number of heavy atoms match
173: ok 868 # number of heavy atoms match
173: ok 869 # number of heavy atoms match
173: ok 870 # number of heavy atoms match
173: ok 871 # number of heavy atoms match
173: ok 872 # number of heavy atoms match
173: ok 873 # number of heavy atoms match
173: ok 874 # number of heavy atoms match
173: ok 875 # number of heavy atoms match
173: ok 876 # number of heavy atoms match
173: ok 877 # number of heavy atoms match
173: ok 878 # number of heavy atoms match
173: ok 879 # number of heavy atoms match
173: ok 880 # number of heavy atoms match
173: ok 881 # number of heavy atoms match
173: ok 882 # number of heavy atoms match
173: ok 883 # number of heavy atoms match
173: ok 884 # number of heavy atoms match
173: ok 885 # number of heavy atoms match
173: ok 886 # number of heavy atoms match
173: ok 887 # number of heavy atoms match
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vgc_v35.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vgk_rez.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vgo_ad5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vgp_ad6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vh0_gsi.sdf
178: 10 (-82.262, 92.018, -179.835) (-82.254, 92.027, -179.815) ( 0.01, 0.01, 0.01)
178: bond (-73.757, 104.367, -180.905) (-73.753, 104.374, -180.886) ( 0.01, 0.01, 0.01)
178: angle ( 0.291, -0.136, -0.198) ( 0.295, -0.133, -0.197) ( 0.09, 0.03, 0.02)
178: torsion ( 0.003, -0.001, -0.002) ( 0.003, -0.001, -0.002) ( 0.00, 0.00, 0.00)
178: vdw ( -8.798, -12.213, 1.270) ( -8.798, -12.212, 1.270) ( 0.00, 0.00, 0.01)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 11 (221.224, 6.299, 3.345) (221.252, 6.304, 3.350) ( 0.01, 0.08, 0.13)
178: bond (221.840, -0.059, -0.118) (221.868, -0.058, -0.117) ( 0.01, 0.01, 0.01)
178: angle ( -0.000, -0.255, -0.307) ( -0.000, -0.251, -0.304) ( 0.00, 0.09, 0.10)
178: torsion ( -0.000, 0.003, -0.002) ( -0.000, 0.003, -0.002) ( 0.00, 0.00, 0.00)
178: vdw ( -0.616, 6.610, 3.772) ( -0.616, 6.610, 3.772) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 12 (-82.670, 109.687, -169.760) (-82.663, 109.697, -169.740) ( 0.01, 0.01, 0.01)
178: bond (-73.962, 104.530, -181.062) (-73.958, 104.537, -181.043) ( 0.01, 0.01, 0.01)
178: angle ( 0.196, 0.175, 0.020) ( 0.200, 0.178, 0.021) ( 0.06, 0.05, 0.00)
178: torsion ( -0.004, -0.003, 0.000) ( -0.004, -0.002, 0.000) ( 0.00, 0.00, 0.00)
178: vdw ( -8.901, 4.984, 11.282) ( -8.901, 4.984, 11.282) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 13 (-82.957, -203.268, 2.436) (-82.949, -203.243, 2.441) ( 0.01, 0.01, 0.17)
178: bond (-73.956, -209.192, 0.116) (-73.952, -209.167, 0.117) ( 0.01, 0.01, 0.01)
178: angle ( 0.236, -0.085, 0.219) ( 0.240, -0.085, 0.222) ( 0.08, 0.00, 0.07)
178: torsion ( 0.006, -0.002, 0.004) ( 0.006, -0.002, 0.004) ( 0.00, 0.00, 0.00)
178: vdw ( -9.243, 6.011, 2.098) ( -9.243, 6.012, 2.098) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: ok 10 # gradients
178: ok 11 # energy
178:
178: V A L I D A T E G R A D I E N T S
178:
178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
178: ----------------------------------------------------------------------------------------
178: 1 (-352.758, 498.355, -863.403) (-352.737, 498.374, -863.393) ( 0.01, 0.00, 0.00)
178: bond (-352.351, 498.577, -863.775) (-352.336, 498.590, -863.772) ( 0.00, 0.00, 0.00)
178: angle ( -0.390, -0.216, 0.386) ( -0.384, -0.210, 0.392) ( 0.22, 0.13, 0.25)
178: torsion ( -0.018, -0.006, -0.014) ( -0.017, -0.006, -0.013) ( 0.00, 0.00, 0.00)
178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 2 (1285.827, 1.609, -3.175) (1285.867, 1.655, -3.129) ( 0.00, 2.87, 1.44)
178: bond (1279.745, 0.004, 0.014) (1279.774, 0.040, 0.049) ( 0.00, 0.02, 0.05)
178: angle ( 0.198, -0.189, -0.064) ( 0.210, -0.178, -0.053) ( 0.22, 0.21, 0.07)
178: torsion ( -0.000, 0.008, -0.003) ( 0.000, 0.008, -0.003) ( 0.00, 0.00, 0.00)
178: vdw ( 5.883, 1.786, -3.123) ( 5.883, 1.786, -3.122) ( 0.00, 0.01, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 3 (-441.622, -1212.197, -3.313) (-441.575, -1212.156, -3.266) ( 0.01, 0.00, 1.39)
178: bond (-427.484, -1206.342, -0.192) (-427.450, -1206.312, -0.157) ( 0.01, 0.00, 0.67)
178: angle ( -0.237, -0.343, -0.023) ( -0.226, -0.332, -0.012) ( 0.27, 0.39, 0.02)
178: torsion ( 0.008, -0.003, 0.019) ( 0.008, -0.003, 0.019) ( 0.00, 0.00, 0.00)
178: vdw (-13.908, -5.509, -3.117) (-13.907, -5.509, -3.117) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 4 (-440.935, 609.305, 1047.967) (-440.889, 609.350, 1048.009) ( 0.01, 0.01, 0.00)
178: bond (-426.503, 603.459, 1044.784) (-426.468, 603.492, 1044.815) ( 0.01, 0.01, 0.00)
178: angle ( -0.369, 0.367, -0.045) ( -0.358, 0.378, -0.034) ( 0.42, 0.40, 0.05)
178: torsion ( -0.002, 0.007, -0.005) ( -0.001, 0.007, -0.005) ( 0.00, 0.00, 0.00)
178: vdw (-14.062, 5.472, 3.232) (-14.062, 5.473, 3.232) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 5 (-44.578, 218.066, 0.111) (-44.571, 218.092, 0.115) ( 0.02, 0.01, 0.05)
178: bond (-74.014, 208.993, -0.001) (-74.010, 209.018, 0.000) ( 0.01, 0.01, 0.00)
178: angle ( -0.340, -0.120, -0.061) ( -0.338, -0.120, -0.057) ( 0.09, 0.00, 0.02)
178: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00)
178: vdw ( 29.776, 9.193, 0.174) ( 29.777, 9.193, 0.174) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 6 (-74.306, -104.569, 181.479) (-74.299, -104.559, 181.499) ( 0.01, 0.01, 0.01)
178: bond (-73.876, -104.552, 181.024) (-73.872, -104.545, 181.043) ( 0.01, 0.01, 0.01)
178: angle ( 0.043, 0.173, 0.119) ( 0.046, 0.176, 0.120) ( 0.01, 0.05, 0.01)
178: torsion ( -0.000, 0.003, 0.002) ( 0.000, 0.003, 0.002) ( 0.00, 0.00, 0.00)
178: vdw ( -0.473, -0.193, 0.334) ( -0.473, -0.193, 0.334) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 7 (-43.647, -109.106, -189.244) (-43.639, -109.096, -189.224) ( 0.02, 0.01, 0.01)
178: bond (-73.841, -104.519, -181.111) (-73.837, -104.512, -181.092) ( 0.01, 0.01, 0.01)
178: angle ( 0.080, 0.216, -0.161) ( 0.083, 0.219, -0.160) ( 0.02, 0.06, 0.02)
178: torsion ( -0.000, -0.005, 0.003) ( 0.000, -0.005, 0.003) ( 0.00, 0.00, 0.00)
178: vdw ( 30.115, -4.798, -7.975) ( 30.116, -4.798, -7.975) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 8 (221.220, -6.123, -3.930) (221.248, -6.119, -3.925) ( 0.01, 0.07, 0.13)
178: bond (221.839, -0.001, -0.001) (221.867, 0.000, 0.000) ( 0.01, 0.00, 0.00)
178: angle ( -0.000, 0.445, -0.090) ( 0.000, 0.448, -0.086) ( 0.00, 0.13, 0.03)
178: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00)
178: vdw ( -0.619, -6.567, -3.838) ( -0.619, -6.567, -3.838) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 9 (-82.802, 99.667, 177.060) (-82.795, 99.677, 177.080) ( 0.01, 0.01, 0.01)
178: bond (-73.876, 104.538, 181.024) (-73.872, 104.545, 181.043) ( 0.01, 0.01, 0.01)
178: angle ( 0.231, -0.092, 0.146) ( 0.235, -0.090, 0.148) ( 0.07, 0.02, 0.02)
178: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00)
178: vdw ( -9.158, -4.779, -4.111) ( -9.158, -4.778, -4.111) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 10 (-82.259, 92.017, -179.837) (-82.251, 92.026, -179.817) ( 0.01, 0.01, 0.01)
178: bond (-73.757, 104.367, -180.905) (-73.753, 104.374, -180.886) ( 0.01, 0.01, 0.01)
178: angle ( 0.291, -0.136, -0.198) ( 0.295, -0.133, -0.197) ( 0.09, 0.03, 0.02)
178: torsion ( 0.006, -0.002, -0.003) ( 0.006, -0.002, -0.003) ( 0.00, 0.00, 0.00)
178: vdw ( -8.798, -12.213, 1.270) ( -8.798, -12.212, 1.270) ( 0.00, 0.00, 0.01)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 11 (221.224, 6.302, 3.343) (221.252, 6.307, 3.348) ( 0.01, 0.08, 0.13)
178: bond (221.840, -0.059, -0.118) (221.868, -0.058, -0.117) ( 0.01, 0.01, 0.01)
178: angle ( -0.000, -0.255, -0.307) ( -0.000, -0.251, -0.304) ( 0.00, 0.09, 0.10)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vh6_gsv.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vi0_vam.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vi5_y19.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vin_505.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vio_l1o.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vip_l1r.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2viq_d55.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2viv_vg2.sdf
177: torsion ( -2.471, -0.439, 0.665) ( -2.471, -0.439, 0.665) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -1.193, -8.816, -5.036) ( -1.193, -8.816, -5.036) ( 0.01, 0.00, 0.00)
177: electro ( 0.732, 0.904, -0.144) ( 0.732, 0.904, -0.144) ( 0.00, 0.00, 0.00)
177: 63 ( -1.642, 0.072, 7.768) ( -1.638, 0.075, 7.781) ( 0.26, 0.02, 0.16)
177: bond ( 3.501, 1.811, 9.381) ( 3.502, 1.811, 9.393) ( 0.05, 0.03, 0.13)
177: angle (-11.516, 2.354, 3.839) (-11.514, 2.356, 3.839) ( 0.02, 0.09, 0.01)
177: torsion ( 1.522, 1.177, -0.795) ( 1.522, 1.177, -0.795) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 3.241, -6.128, -4.764) ( 3.241, -6.128, -4.764) ( 0.01, 0.00, 0.00)
177: electro ( 1.610, 0.859, 0.107) ( 1.610, 0.859, 0.107) ( 0.00, 0.00, 0.00)
177: 64 ( 3.493, 9.960, 4.207) ( -nan, -nan, -nan) ( nan, nan, nan)
177: bond ( 0.723, 7.398, -1.973) ( 0.723, 7.412, -1.972) ( 0.01, 0.19, 0.05)
177: angle ( -0.023, 0.127, 0.468) ( -0.023, 0.127, 0.470) ( 0.00, 0.00, 0.09)
177: torsion ( 1.495, -0.118, 0.105) ( 1.495, -0.118, 0.105) ( 0.01, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.000, -0.000, -0.000) ( -nan, -nan, -nan) ( nan, nan, nan)
177: electro ( 1.298, 2.553, 5.608) ( 1.298, 2.553, 5.608) ( 0.00, 0.00, 0.00)
177: 65 (-32.705, 0.634, 27.276) ( -nan, -nan, -nan) ( nan, nan, nan)
177: bond (-43.371, -7.007, 0.973) (-43.356, -7.006, 0.974) ( 0.03, 0.01, 0.02)
177: angle ( 0.668, -1.382, 19.777) ( 0.668, -1.382, 19.779) ( 0.00, 0.00, 0.01)
177: torsion ( -0.829, 5.186, 0.390) ( -0.829, 5.186, 0.390) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.000, -0.000, -0.000) ( -nan, -nan, -nan) ( nan, nan, nan)
177: electro ( 10.828, 3.837, 6.135) ( 10.828, 3.837, 6.135) ( 0.00, 0.00, 0.00)
177: ok 14 # gradients
177: ok 15 # energy
177:
177: V A L I D A T E G R A D I E N T S
177:
177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
177: ----------------------------------------------------------------------------------------
177: 1 (-26.341, 179.695, 84.974) (-26.307, 179.722, 84.987) ( 0.13, 0.02, 0.02)
177: bond (-80.184, 67.240, 27.668) (-80.158, 67.259, 27.676) ( 0.03, 0.03, 0.03)
177: angle ( 50.759, 104.743, 70.672) ( 50.767, 104.749, 70.675) ( 0.02, 0.01, 0.00)
177: torsion ( 2.429, 7.968, -13.505) ( 2.429, 7.969, -13.502) ( 0.00, 0.01, 0.03)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 0.643, -0.252, 0.142) ( 0.643, -0.252, 0.142) ( 0.00, 0.00, 0.00)
177: electro ( 0.012, -0.003, -0.004) ( 0.012, -0.003, -0.004) ( 0.00, 0.00, 0.00)
177: 2 (-221.600, -93.476, -82.982) (-221.567, -93.449, -82.969) ( 0.02, 0.03, 0.02)
177: bond (-162.222, -46.795, -64.231) (-162.197, -46.775, -64.224) ( 0.02, 0.04, 0.01)
177: angle (-55.886, -36.407, -31.703) (-55.878, -36.401, -31.700) ( 0.01, 0.02, 0.01)
177: torsion ( -3.084, -8.383, 14.257) ( -3.084, -8.381, 14.262) ( 0.01, 0.02, 0.03)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.426, -1.691, -1.215) ( -0.426, -1.691, -1.215) ( 0.00, 0.00, 0.00)
177: electro ( 0.018, -0.201, -0.091) ( 0.018, -0.201, -0.091) ( 0.00, 0.00, 0.00)
177: 3 (733.756, -926.168, -450.739) (733.785, -926.141, -450.725) ( 0.00, 0.00, 0.00)
177: bond (715.451, -934.338, -440.862) (715.477, -934.316, -440.850) ( 0.00, 0.00, 0.00)
177: angle ( 16.605, -5.824, 12.516) ( 16.607, -5.819, 12.517) ( 0.02, 0.08, 0.01)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2viw_d56.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vj8_ha2.sdf
177: torsion ( 4.699, 13.992, -22.724) ( 4.699, 13.993, -22.722) ( 0.00, 0.01, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -2.952, 0.158, 0.563) ( -2.951, 0.158, 0.563) ( 0.00, 0.00, 0.00)
177: electro ( -0.047, -0.157, -0.233) ( -0.047, -0.157, -0.233) ( 0.00, 0.00, 0.00)
177: 4 (-544.374, 1014.483, 533.741) (-544.344, 1014.503, 533.751) ( 0.01, 0.00, 0.00)
177: bond (-540.835, 1016.531, 533.608) (-540.805, 1016.551, 533.618) ( 0.01, 0.00, 0.00)
177: angle ( -0.021, -0.029, -0.009) ( -0.021, -0.029, -0.009) ( 0.00, 0.00, 0.00)
177: torsion ( -1.023, -3.191, 1.716) ( -1.023, -3.190, 1.716) ( 0.01, 0.02, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -1.669, 1.628, -1.464) ( -1.669, 1.628, -1.463) ( 0.00, 0.01, 0.00)
177: electro ( -0.826, -0.456, -0.110) ( -0.826, -0.456, -0.110) ( 0.00, 0.00, 0.00)
177: 5 (-93.744, -300.514, -176.809) (-93.716, -300.491, -176.798) ( 0.03, 0.01, 0.01)
177: bond ( 6.436, -205.333, -129.111) ( 6.461, -205.313, -129.103) ( 0.38, 0.01, 0.01)
177: angle (-90.395, -87.897, -67.119) (-90.392, -87.894, -67.117) ( 0.00, 0.00, 0.00)
177: torsion ( -3.711, -12.855, 20.305) ( -3.711, -12.855, 20.306) ( 0.00, 0.00, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -4.999, 3.743, -2.154) ( -4.999, 3.743, -2.154) ( 0.00, 0.00, 0.00)
177: electro ( -1.075, 1.829, 1.270) ( -1.075, 1.828, 1.270) ( 0.00, 0.00, 0.00)
177: 6 (488.052, -1161.301, 137.157) (488.083, -1161.275, 137.161) ( 0.01, 0.00, 0.00)
177: bond (484.183, -1164.859, 131.653) (484.214, -1164.833, 131.657) ( 0.01, 0.00, 0.00)
177: angle ( 0.022, 0.028, 0.008) ( 0.022, 0.028, 0.008) ( 0.00, 0.00, 0.00)
177: torsion ( 1.048, 3.836, 6.817) ( 1.048, 3.836, 6.818) ( 0.00, 0.00, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 1.975, -0.747, -1.547) ( 1.975, -0.747, -1.547) ( 0.00, 0.01, 0.00)
177: electro ( 0.824, 0.441, 0.225) ( 0.824, 0.441, 0.225) ( 0.00, 0.00, 0.00)
177: 7 (120.329, 342.533, -45.999) (120.358, 342.564, -45.996) ( 0.02, 0.01, 0.01)
177: bond ( 8.785, 239.921, -25.604) ( 8.810, 239.948, -25.604) ( 0.29, 0.01, 0.00)
177: angle (105.569, 108.819, -18.888) (105.572, 108.823, -18.887) ( 0.00, 0.00, 0.00)
177: torsion ( -0.854, -1.117, 0.334) ( -0.854, -1.116, 0.336) ( 0.00, 0.00, 0.05)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 5.877, -2.849, -2.436) ( 5.877, -2.848, -2.436) ( 0.00, 0.00, 0.00)
177: electro ( 0.952, -2.242, 0.595) ( 0.952, -2.242, 0.595) ( 0.00, 0.00, 0.00)
177: 8 ( 9.605, -199.227, 26.960) ( 9.640, -199.192, 26.965) ( 0.37, 0.02, 0.02)
177: bond ( 76.676, -75.909, 3.494) ( 76.703, -75.882, 3.494) ( 0.04, 0.04, 0.00)
177: angle (-66.537, -124.364, 14.394) (-66.528, -124.356, 14.394) ( 0.01, 0.01, 0.00)
177: torsion ( 0.153, 0.851, 8.951) ( 0.153, 0.851, 8.955) ( 0.00, 0.00, 0.05)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.677, 0.189, 0.125) ( -0.677, 0.189, 0.125) ( 0.00, 0.00, 0.00)
177: electro ( -0.011, 0.005, -0.004) ( -0.011, 0.005, -0.004) ( 0.00, 0.00, 0.00)
177: 9 (234.083, 110.808, -5.687) (234.117, 110.843, -5.681) ( 0.01, 0.03, 0.09)
177: bond (168.822, 63.419, -12.849) (168.848, 63.446, -12.850) ( 0.02, 0.04, 0.00)
177: angle ( 64.031, 43.820, -7.539) ( 64.039, 43.829, -7.540) ( 0.01, 0.02, 0.00)
177: torsion ( 0.607, 1.401, 15.070) ( 0.607, 1.401, 15.076) ( 0.00, 0.00, 0.04)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vkf_cf2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vkg_cf4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vku_dbe.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vle_dzn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vlh_pm9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vn0_tdz.sdf
177: vdw ( 0.642, 1.953, -0.380) ( 0.642, 1.953, -0.380) ( 0.00, 0.00, 0.00)
177: electro ( -0.018, 0.214, 0.012) ( -0.018, 0.214, 0.012) ( 0.00, 0.00, 0.00)
177: 10 (-703.642, 1063.270, -121.206) (-703.612, 1063.304, -121.199) ( 0.00, 0.00, 0.01)
177: bond (-668.979, 1057.194, -118.164) (-668.952, 1057.223, -118.160) ( 0.00, 0.00, 0.00)
177: angle (-36.514, 9.643, 24.582) (-36.512, 9.649, 24.582) ( 0.01, 0.06, 0.00)
177: torsion ( -0.835, -3.339, -28.417) ( -0.835, -3.339, -28.415) ( 0.00, 0.00, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 2.621, -0.462, 0.922) ( 2.621, -0.462, 0.922) ( 0.00, 0.00, 0.00)
177: electro ( 0.065, 0.232, -0.128) ( 0.065, 0.232, -0.128) ( 0.00, 0.00, 0.00)
177: 11 (-92.037, -219.425, 15.503) (-92.011, -219.395, 15.528) ( 0.03, 0.01, 0.16)
177: bond (-44.807, -79.240, 7.516) (-44.789, -79.219, 7.535) ( 0.04, 0.03, 0.25)
177: angle (-49.035, -135.591, 4.959) (-49.028, -135.582, 4.965) ( 0.02, 0.01, 0.11)
177: torsion ( 0.089, 0.165, 2.005) ( 0.089, 0.165, 2.006) ( 0.00, 0.00, 0.02)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 1.297, -4.237, 1.078) ( 1.297, -4.237, 1.078) ( 0.01, 0.00, 0.00)
177: electro ( 0.420, -0.522, -0.056) ( 0.420, -0.522, -0.056) ( 0.00, 0.00, 0.00)
177: 12 ( -8.510, 24.281, -8.300) ( -8.498, 24.288, -8.299) ( 0.14, 0.03, 0.01)
177: bond ( 3.190, 1.811, -0.170) ( 3.201, 1.815, -0.170) ( 0.35, 0.20, 0.00)
177: angle (-13.096, 23.042, -0.548) (-13.096, 23.044, -0.548) ( 0.01, 0.01, 0.01)
177: torsion ( -0.096, -0.535, -7.539) ( -0.096, -0.535, -7.538) ( 0.00, 0.00, 0.02)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.157, 0.114, 0.005) ( -0.157, 0.114, 0.005) ( 0.00, 0.00, 0.00)
177: electro ( 1.650, -0.151, -0.048) ( 1.650, -0.151, -0.048) ( 0.00, 0.00, 0.00)
177: 13 (-29.862, -44.197, 2.041) (-29.853, -44.188, 2.043) ( 0.03, 0.02, 0.08)
177: bond ( 5.580, -5.166, 0.418) ( 5.588, -5.160, 0.418) ( 0.14, 0.13, 0.00)
177: angle (-36.346, -38.897, 5.727) (-36.345, -38.895, 5.727) ( 0.00, 0.01, 0.00)
177: torsion ( -0.092, -0.424, -4.005) ( -0.092, -0.424, -4.003) ( 0.00, 0.00, 0.04)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 1.083, 0.130, -0.072) ( 1.083, 0.130, -0.072) ( 0.00, 0.00, 0.00)
177: electro ( -0.087, 0.160, -0.027) ( -0.087, 0.160, -0.027) ( 0.00, 0.00, 0.00)
177: 14 ( 94.864, 200.588, 114.433) ( 94.890, 200.617, 114.459) ( 0.03, 0.01, 0.02)
177: bond ( 41.007, 67.471, 46.997) ( 41.024, 67.492, 47.016) ( 0.04, 0.03, 0.04)
177: angle ( 56.551, 129.171, 64.070) ( 56.559, 129.179, 64.077) ( 0.01, 0.01, 0.01)
177: torsion ( -0.117, -0.306, 0.514) ( -0.117, -0.306, 0.514) ( 0.00, 0.00, 0.02)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -2.106, 3.726, 2.744) ( -2.106, 3.726, 2.744) ( 0.00, 0.00, 0.00)
177: electro ( -0.472, 0.526, 0.108) ( -0.472, 0.526, 0.108) ( 0.00, 0.00, 0.00)
177: 15 ( 11.332, -23.890, -12.754) ( 11.343, -23.885, -12.750) ( 0.10, 0.02, 0.03)
177: bond ( -2.993, -1.390, -1.422) ( -2.983, -1.388, -1.420) ( 0.34, 0.16, 0.16)
177: angle ( 15.978, -21.946, -12.114) ( 15.979, -21.944, -12.114) ( 0.01, 0.01, 0.00)
177: torsion ( -0.194, -0.653, 1.044) ( -0.194, -0.652, 1.045) ( 0.00, 0.02, 0.09)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 0.155, -0.116, -0.022) ( 0.155, -0.116, -0.022) ( 0.00, 0.00, 0.00)
177: electro ( -1.614, 0.215, -0.241) ( -1.614, 0.215, -0.241) ( 0.00, 0.00, 0.00)
177: 16 ( 26.763, 36.848, 27.200) ( 26.773, 36.856, 27.202) ( 0.04, 0.02, 0.01)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vnp_ded.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vnt_qgg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vnw_m01.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vny_m02.sdf
178: torsion ( -0.000, 0.007, -0.004) ( -0.000, 0.007, -0.004) ( 0.00, 0.00, 0.00)
178: vdw ( -0.616, 6.610, 3.772) ( -0.616, 6.610, 3.772) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 12 (-82.674, 109.685, -169.760) (-82.667, 109.695, -169.740) ( 0.01, 0.01, 0.01)
178: bond (-73.962, 104.530, -181.062) (-73.958, 104.537, -181.043) ( 0.01, 0.01, 0.01)
178: angle ( 0.196, 0.175, 0.020) ( 0.200, 0.178, 0.021) ( 0.06, 0.05, 0.00)
178: torsion ( -0.007, -0.005, 0.000) ( -0.007, -0.005, 0.000) ( 0.00, 0.00, 0.00)
178: vdw ( -8.901, 4.984, 11.282) ( -8.901, 4.984, 11.282) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 13 (-82.951, -203.270, 2.440) (-82.943, -203.245, 2.444) ( 0.01, 0.01, 0.17)
178: bond (-73.956, -209.192, 0.116) (-73.952, -209.167, 0.117) ( 0.01, 0.01, 0.01)
178: angle ( 0.236, -0.085, 0.219) ( 0.240, -0.085, 0.222) ( 0.08, 0.00, 0.07)
178: torsion ( 0.012, -0.004, 0.007) ( 0.012, -0.004, 0.007) ( 0.00, 0.00, 0.00)
178: vdw ( -9.243, 6.011, 2.098) ( -9.243, 6.012, 2.098) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: ok 12 # gradients
178: ok 13 # energy
178:
178: V A L I D A T E G R A D I E N T S
178:
178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
178: ----------------------------------------------------------------------------------------
178: 1 (-37.135, -25.583, -5.155) (-37.065, -25.493, -5.141) ( 0.19, 0.35, 0.27)
178: bond (-39.393, -37.584, -9.117) (-39.335, -37.506, -9.108) ( 0.15, 0.21, 0.11)
178: angle ( 7.381, 12.289, 3.318) ( 7.394, 12.300, 3.319) ( 0.17, 0.09, 0.04)
178: torsion ( 0.061, -0.144, 0.321) ( 0.061, -0.144, 0.324) ( 0.00, 0.00, 0.09)
178: vdw ( -5.824, 0.116, 0.584) ( -5.824, 0.116, 0.584) ( 0.00, 0.00, 0.00)
178: electro ( 0.639, -0.259, -0.260) ( 0.639, -0.259, -0.260) ( 0.00, 0.00, 0.00)
178: 2 ( 38.411, 37.278, 9.927) ( 38.505, 37.348, 9.938) ( 0.24, 0.19, 0.11)
178: bond ( 31.945, 49.472, 14.218) ( 32.026, 49.531, 14.224) ( 0.25, 0.12, 0.04)
178: angle ( 8.741, -16.613, -6.348) ( 8.754, -16.602, -6.347) ( 0.14, 0.07, 0.02)
178: torsion ( -0.021, -0.066, 0.306) ( -0.021, -0.066, 0.309) ( 0.00, 0.00, 0.09)
178: vdw ( -2.211, 5.417, 2.288) ( -2.211, 5.417, 2.288) ( 0.00, 0.00, 0.00)
178: electro ( -0.043, -0.931, -0.537) ( -0.043, -0.931, -0.537) ( 0.00, 0.00, 0.00)
178: 3 ( 37.676, 9.956, 11.493) ( 37.770, 10.028, 11.506) ( 0.25, 0.72, 0.11)
178: bond ( 22.225, -39.741, -16.148) ( 22.304, -39.682, -16.140) ( 0.36, 0.15, 0.05)
178: angle ( 15.646, 49.327, 16.801) ( 15.661, 49.339, 16.803) ( 0.09, 0.02, 0.01)
178: torsion ( 0.640, -4.608, 12.311) ( 0.640, -4.608, 12.314) ( 0.00, 0.01, 0.02)
178: vdw ( -0.175, 6.511, -0.244) ( -0.175, 6.511, -0.244) ( 0.00, 0.00, 0.00)
178: electro ( -0.660, -1.533, -1.228) ( -0.660, -1.533, -1.228) ( 0.00, 0.00, 0.00)
178: 4 (-82.568, 2.725, 38.198) (-82.476, 2.823, 38.217) ( 0.11, 3.60, 0.05)
178: bond (-63.591, 43.917, 19.919) (-63.515, 43.994, 19.930) ( 0.12, 0.18, 0.05)
178: angle (-24.738, -39.856, 21.223) (-24.722, -39.835, 21.228) ( 0.07, 0.05, 0.03)
178: torsion ( -0.219, -0.406, -1.055) ( -0.219, -0.405, -1.052) ( 0.00, 0.03, 0.30)
178: vdw ( 5.980, -0.930, -1.889) ( 5.980, -0.930, -1.889) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 5 (-79.362, -10.491, 1.322) (-79.266, -10.421, 1.335) ( 0.12, 0.67, 0.93)
178: bond (-52.026, 2.020, 6.986) (-51.946, 2.079, 6.994) ( 0.16, 2.88, 0.11)
178: angle (-28.249, -8.322, -0.594) (-28.234, -8.310, -0.592) ( 0.05, 0.14, 0.10)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vo0_m03.sdf
177: bond ( -5.931, 4.794, 1.716) ( -5.922, 4.800, 1.717) ( 0.14, 0.11, 0.04)
177: angle ( 33.396, 31.558, 26.977) ( 33.398, 31.559, 26.977) ( 0.00, 0.00, 0.00)
177: torsion ( 0.258, 0.709, -1.097) ( 0.258, 0.710, -1.095) ( 0.00, 0.03, 0.11)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -1.068, -0.086, -0.304) ( -1.068, -0.086, -0.304) ( 0.00, 0.00, 0.00)
177: electro ( 0.107, -0.127, -0.093) ( 0.107, -0.127, -0.093) ( 0.00, 0.00, 0.00)
177: 17 ( 39.771, 101.216, 64.066) ( 39.773, 101.229, 64.071) ( 0.01, 0.01, 0.01)
177: bond (-11.976, 98.669, 56.715) (-11.975, 98.681, 56.720) ( 0.01, 0.01, 0.01)
177: angle ( 48.261, 1.230, 8.049) ( 48.263, 1.230, 8.049) ( 0.00, 0.00, 0.00)
177: torsion ( 0.146, 0.573, -0.966) ( 0.146, 0.573, -0.965) ( 0.00, 0.00, 0.02)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 0.339, 0.040, 0.283) ( 0.339, 0.040, 0.283) ( 0.00, 0.00, 0.00)
177: electro ( 3.000, 0.705, -0.016) ( 3.000, 0.705, -0.016) ( 0.00, 0.00, 0.00)
177: 18 (-53.140, -113.275, 31.092) (-53.138, -113.259, 31.093) ( 0.00, 0.01, 0.00)
177: bond ( 4.991, -112.248, 19.822) ( 4.991, -112.231, 19.823) ( 0.01, 0.01, 0.01)
177: angle (-55.366, -1.628, 4.725) (-55.364, -1.628, 4.725) ( 0.00, 0.00, 0.00)
177: torsion ( 0.578, 1.299, 7.208) ( 0.578, 1.299, 7.209) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.375, -0.137, 0.175) ( -0.375, -0.137, 0.175) ( 0.00, 0.00, 0.00)
177: electro ( -2.967, -0.562, -0.839) ( -2.967, -0.562, -0.839) ( 0.00, 0.00, 0.00)
177: 19 (-37.239, -77.614, -48.643) (-37.232, -77.608, -48.638) ( 0.02, 0.01, 0.01)
177: bond ( 30.052, -29.778, -24.026) ( 30.058, -29.773, -24.023) ( 0.02, 0.02, 0.02)
177: angle (-68.561, -48.606, -25.545) (-68.559, -48.605, -25.544) ( 0.00, 0.00, 0.00)
177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 1.009, 1.029, 1.006) ( 1.009, 1.029, 1.006) ( 0.00, 0.00, 0.00)
177: electro ( 0.260, -0.259, -0.078) ( 0.260, -0.259, -0.078) ( 0.00, 0.00, 0.00)
177: 20 (-37.541, -23.181, -49.158) (-37.534, -23.177, -49.150) ( 0.02, 0.02, 0.02)
177: bond (-33.425, 15.800, -36.942) (-33.419, 15.801, -36.934) ( 0.02, 0.01, 0.02)
177: angle ( -4.258, -39.416, -13.011) ( -4.257, -39.414, -13.010) ( 0.02, 0.01, 0.01)
177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.023, 0.938, 1.148) ( -0.023, 0.938, 1.148) ( 0.00, 0.00, 0.00)
177: electro ( 0.165, -0.503, -0.353) ( 0.165, -0.503, -0.353) ( 0.00, 0.00, 0.00)
177: 21 (-29.750, -59.500, -4.073) (-29.744, -59.493, -4.066) ( 0.02, 0.01, 0.16)
177: bond (-27.296, -32.763, 28.653) (-27.292, -32.757, 28.657) ( 0.02, 0.02, 0.02)
177: angle ( -2.475, -26.642, -32.810) ( -2.474, -26.640, -32.808) ( 0.05, 0.00, 0.01)
177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 0.103, 0.375, 0.081) ( 0.103, 0.375, 0.081) ( 0.00, 0.00, 0.00)
177: electro ( -0.081, -0.470, 0.003) ( -0.081, -0.470, 0.003) ( 0.00, 0.00, 0.00)
177: 22 ( 44.369, 65.787, -26.990) ( 44.381, 65.790, -26.986) ( 0.03, 0.00, 0.02)
177: bond ( 46.695, 0.174, -23.767) ( 46.707, 0.175, -23.764) ( 0.02, 0.00, 0.01)
177: angle ( -2.385, 67.344, -4.194) ( -2.385, 67.346, -4.193) ( 0.02, 0.00, 0.03)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vo3_m04.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vo6_m05.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vpn_4cs.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vpo_6cs.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vpp_geo.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vpr_tdc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vq5_hba.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vqo_tfg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vqv_ha3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vrj_ncw.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vrx_447.sdf
173: ok 888 # number of heavy atoms match
173: ok 889 # number of heavy atoms match
173: ok 890 # number of heavy atoms match
173: ok 891 # number of heavy atoms match
173: ok 892 # number of heavy atoms match
173: ok 893 # number of heavy atoms match
173: ok 894 # number of heavy atoms match
173: ok 895 # number of heavy atoms match
173: ok 896 # number of heavy atoms match
173: ok 897 # number of heavy atoms match
173: ok 898 # number of heavy atoms match
173: ok 899 # number of heavy atoms match
173: ok 900 # number of heavy atoms match
173: ok 901 # number of heavy atoms match
173: ok 902 # number of heavy atoms match
173: ok 903 # number of heavy atoms match
173: ok 904 # number of heavy atoms match
173: ok 905 # number of heavy atoms match
173: ok 906 # number of heavy atoms match
173: ok 907 # number of heavy atoms match
173: ok 908 # number of heavy atoms match
173: ok 909 # number of heavy atoms match
173: ok 910 # number of heavy atoms match
173: ok 911 # number of heavy atoms match
173: ok 912 # number of heavy atoms match
173: ok 913 # number of heavy atoms match
173: ok 914 # number of heavy atoms match
173: ok 915 # number of heavy atoms match
173: ok 916 # number of heavy atoms match
173: ok 917 # number of heavy atoms match
173: ok 918 # number of heavy atoms match
173: ok 919 # number of heavy atoms match
173: ok 920 # number of heavy atoms match
173: ok 921 # number of heavy atoms match
173: ok 922 # number of heavy atoms match
173: ok 923 # number of heavy atoms match
173: ok 924 # number of heavy atoms match
173: ok 925 # number of heavy atoms match
173: ok 926 # number of heavy atoms match
173: ok 927 # number of heavy atoms match
173: ok 928 # number of heavy atoms match
173: ok 929 # number of heavy atoms match
173: ok 930 # number of heavy atoms match
173: ok 931 # number of heavy atoms match
173: ok 932 # number of heavy atoms match
173: ok 933 # number of heavy atoms match
173: ok 934 # number of heavy atoms match
173: ok 935 # number of heavy atoms match
173: ok 936 # number of heavy atoms match
173: ok 937 # number of heavy atoms match
173: ok 938 # number of heavy atoms match
173: ok 939 # number of heavy atoms match
173: ok 940 # number of heavy atoms match
173: ok 941 # number of heavy atoms match
173: ok 942 # number of heavy atoms match
173: ok 943 # number of heavy atoms match
173: ok 944 # number of heavy atoms match
173: ok 945 # number of heavy atoms match
173: ok 946 # number of heavy atoms match
173: ok 947 # number of heavy atoms match
173: ok 948 # number of heavy atoms match
173: ok 949 # number of heavy atoms match
173: ok 950 # number of heavy atoms match
173: ok 951 # number of heavy atoms match
173: ok 952 # number of heavy atoms match
173: ok 953 # number of heavy atoms match
173: ok 954 # number of heavy atoms match
173: ok 955 # number of heavy atoms match
173: ok 956 # number of heavy atoms match
173: ok 957 # number of heavy atoms match
173: ok 958 # number of heavy atoms match
173: ok 959 # number of heavy atoms match
173: ok 960 # number of heavy atoms match
173: ok 961 # number of heavy atoms match
173: ok 962 # number of heavy atoms match
173: ok 963 # number of heavy atoms match
173: ok 964 # number of heavy atoms match
173: ok 965 # number of heavy atoms match
173: ok 966 # number of heavy atoms match
173: ok 967 # number of heavy atoms match
173: ok 968 # number of heavy atoms match
173: ok 969 # number of heavy atoms match
173: ok 970 # number of heavy atoms match
173: ok 971 # number of heavy atoms match
173: ok 972 # number of heavy atoms match
173: ok 973 # number of heavy atoms match
173: ok 974 # number of heavy atoms match
173: ok 975 # number of heavy atoms match
173: ok 976 # number of heavy atoms match
173: ok 977 # number of heavy atoms match
173: ok 978 # number of heavy atoms match
173: ok 979 # number of heavy atoms match
173: ok 980 # number of heavy atoms match
173: ok 981 # number of heavy atoms match
173: ok 982 # number of heavy atoms match
173: ok 983 # number of heavy atoms match
173: ok 984 # number of heavy atoms match
173: ok 985 # number of heavy atoms match
173: ok 986 # number of heavy atoms match
173: ok 987 # number of heavy atoms match
173: ok 988 # number of heavy atoms match
173: ok 989 # number of heavy atoms match
173: ok 990 # number of heavy atoms match
173: ok 991 # number of heavy atoms match
173: ok 992 # number of heavy atoms match
173: ok 993 # number of heavy atoms match
173: ok 994 # number of heavy atoms match
173: ok 995 # number of heavy atoms match
173: ok 996 # number of heavy atoms match
173: ok 997 # number of heavy atoms match
173: ok 998 # number of heavy atoms match
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vsu_v55.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vtd_lkm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vte_ik4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vu1_opi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vu2_pn5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vuk_p83.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vur_yx1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vv9_im9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vvc_lzf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vvn_nht.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vvo_a6p.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vvp_r52.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vvq_r10.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vvt_i24.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vvu_h22.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vvv_h21.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vw5_bc6.sdf
178: torsion ( 0.098, 1.325, -3.983) ( 0.099, 1.325, -3.980) ( 0.00, 0.03, 0.07)
178: vdw ( -0.161, -6.107, -1.169) ( -0.161, -6.107, -1.169) ( 0.00, 0.00, 0.00)
178: electro ( 0.976, 0.593, 0.083) ( 0.976, 0.593, 0.083) ( 0.00, 0.00, 0.00)
178: 6 ( 36.692, -14.717, -9.327) ( 36.783, -14.646, -9.314) ( 0.25, 0.48, 0.14)
178: bond ( 53.347, -12.349, -9.653) ( 53.426, -12.289, -9.645) ( 0.15, 0.48, 0.09)
178: angle (-14.012, 2.744, 2.305) (-13.999, 2.755, 2.306) ( 0.09, 0.41, 0.06)
178: torsion ( -0.010, 0.362, -0.308) ( -0.010, 0.362, -0.305) ( 0.00, 0.01, 0.09)
178: vdw ( -3.247, -5.827, -1.669) ( -3.247, -5.827, -1.669) ( 0.00, 0.00, 0.00)
178: electro ( 0.614, 0.354, -0.001) ( 0.614, 0.354, -0.001) ( 0.00, 0.00, 0.00)
178: 7 (200.889, 4.865, 180.344) (200.967, 4.901, 180.385) ( 0.04, 0.75, 0.02)
178: bond (222.352, 66.628, 140.599) (222.417, 66.649, 140.627) ( 0.03, 0.03, 0.02)
178: angle ( 5.358, 8.587, -17.210) ( 5.370, 8.600, -17.200) ( 0.22, 0.14, 0.06)
178: torsion (-24.205, -77.836, 59.395) (-24.204, -77.834, 59.396) ( 0.00, 0.00, 0.00)
178: vdw ( -0.040, 8.269, -3.213) ( -0.040, 8.269, -3.213) ( 0.00, 0.00, 0.00)
178: electro ( -2.577, -0.783, 0.775) ( -2.577, -0.783, 0.775) ( 0.00, 0.00, 0.00)
178: 8 (-737.337, -58.076, -13.799) (-737.247, -58.047, -13.726) ( 0.01, 0.05, 0.52)
178: bond (-746.916, 5.571, 66.213) (-746.841, 5.590, 66.276) ( 0.01, 0.34, 0.10)
178: angle ( 0.733, -57.566, -37.981) ( 0.748, -57.560, -37.972) ( 1.06, 0.01, 0.02)
178: torsion ( 2.354, 5.244, -42.997) ( 2.354, 5.247, -42.997) ( 0.01, 0.06, 0.00)
178: vdw ( 5.596, -11.059, 1.056) ( 5.596, -11.058, 1.056) ( 0.00, 0.01, 0.00)
178: electro ( 0.896, -0.266, -0.089) ( 0.896, -0.266, -0.089) ( 0.00, 0.00, 0.00)
178: 9 ( 53.979, -50.957, -165.826) ( 53.991, -50.942, -165.779) ( 0.02, 0.03, 0.03)
178: bond ( 56.519, -79.843, -150.792) ( 56.526, -79.830, -150.746) ( 0.01, 0.02, 0.03)
178: angle (-10.922, -2.355, -2.847) (-10.917, -2.355, -2.846) ( 0.04, 0.01, 0.01)
178: torsion ( -3.071, 52.160, -28.774) ( -3.071, 52.160, -28.774) ( 0.00, 0.00, 0.00)
178: vdw ( 11.731, -21.333, 17.254) ( 11.732, -21.332, 17.254) ( 0.00, 0.00, 0.00)
178: electro ( -0.278, 0.414, -0.667) ( -0.278, 0.414, -0.667) ( 0.00, 0.00, 0.00)
178: 10 (902.852, -191.252, -156.971) (902.958, -191.166, -156.961) ( 0.01, 0.05, 0.01)
178: bond (1009.544, -205.757, -159.927) (1009.639, -205.682, -159.922) ( 0.01, 0.04, 0.00)
178: angle (-118.889, 28.667, -37.671) (-118.878, 28.678, -37.668) ( 0.01, 0.04, 0.01)
178: torsion ( 5.313, -17.875, 36.215) ( 5.313, -17.874, 36.217) ( 0.00, 0.00, 0.00)
178: vdw ( 6.885, 3.712, 4.412) ( 6.885, 3.712, 4.412) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 11 (319.105, -323.366, 188.016) (319.191, -323.286, 188.027) ( 0.03, 0.02, 0.01)
178: bond (249.730, -328.174, 79.290) (249.802, -328.108, 79.298) ( 0.03, 0.02, 0.01)
178: angle ( 68.513, 15.709, 114.859) ( 68.526, 15.722, 114.861) ( 0.02, 0.08, 0.00)
178: torsion ( 2.045, -6.876, -5.315) ( 2.045, -6.876, -5.314) ( 0.00, 0.00, 0.03)
178: vdw ( -1.183, -4.025, -0.819) ( -1.183, -4.025, -0.819) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 12 (792.462, 567.885, -81.270) (792.541, 567.969, -81.256) ( 0.01, 0.01, 0.02)
178: bond (843.893, 675.743, -78.173) (843.959, 675.813, -78.163) ( 0.01, 0.01, 0.01)
178: angle (-49.137, -108.267, -6.420) (-49.125, -108.254, -6.418) ( 0.03, 0.01, 0.04)
178: torsion ( -0.622, 0.403, 3.289) ( -0.622, 0.403, 3.291) ( 0.00, 0.00, 0.07)
178: vdw ( -1.673, 0.006, 0.034) ( -1.673, 0.006, 0.034) ( 0.00, 0.00, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vwc_bc2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vwl_lzh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vwn_h25.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vwo_lzg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vwu_7x1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vwv_7x3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vww_7x2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vwx_7x4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vwy_7x5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vwz_7x6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vx0_7x7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vx1_7x8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vyp_rh9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vz7_pxi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vzm_nrb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vzq_unf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vzs_gcs.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2vzt_pnj.sdf
61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 11 N
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w05_frt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w06_frv.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w08_tpo.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w09_cm9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w0a_cii.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w0b_cmw.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w0j_zat.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w0u_c7c.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w0v_lzr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w0w_lzs.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w15_wr2.sdf
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 13 (312.993, 491.095, -75.433) (313.079, 491.177, -75.428) ( 0.03, 0.02, 0.01)
178: bond (182.102, 361.399, -39.998) (182.175, 361.465, -39.996) ( 0.04, 0.02, 0.00)
178: angle (145.132, 114.986, -32.807) (145.144, 115.001, -32.807) ( 0.01, 0.01, 0.00)
178: torsion ( -0.088, 1.470, -3.367) ( -0.088, 1.470, -3.364) ( 0.00, 0.01, 0.08)
178: vdw (-14.461, 14.403, 1.413) (-14.460, 14.404, 1.413) ( 0.00, 0.00, 0.00)
178: electro ( 0.308, -1.163, -0.673) ( 0.308, -1.163, -0.673) ( 0.00, 0.00, 0.00)
178: 14 (-285.814, 354.520, 45.351) (-285.728, 354.617, 45.355) ( 0.03, 0.03, 0.01)
178: bond (-505.028, 338.173, -11.705) (-504.956, 338.260, -11.704) ( 0.01, 0.03, 0.01)
178: angle (220.011, 15.873, 61.540) (220.025, 15.883, 61.539) ( 0.01, 0.06, 0.00)
178: torsion ( -1.857, -2.686, -4.718) ( -1.857, -2.686, -4.715) ( 0.00, 0.00, 0.07)
178: vdw ( 1.060, 3.160, 0.234) ( 1.060, 3.160, 0.234) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 15 ( 24.507, -209.022, -22.911) ( 24.604, -208.936, -22.906) ( 0.39, 0.04, 0.02)
178: bond (156.762, -155.422, -28.130) (156.846, -155.348, -28.128) ( 0.05, 0.05, 0.01)
178: angle (-129.413, -58.792, -1.964) (-129.401, -58.781, -1.965) ( 0.01, 0.02, 0.02)
178: torsion ( -1.764, -0.172, 6.998) ( -1.763, -0.172, 7.001) ( 0.00, 0.00, 0.05)
178: vdw ( -1.078, 5.364, 0.186) ( -1.078, 5.364, 0.186) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 16 (-51.881, -107.783, -4.907) (-51.801, -107.693, -4.901) ( 0.16, 0.08, 0.12)
178: bond ( 22.023, -118.566, -16.321) ( 22.092, -118.490, -16.319) ( 0.31, 0.06, 0.01)
178: angle (-70.752, 8.239, 6.612) (-70.740, 8.252, 6.613) ( 0.02, 0.15, 0.00)
178: torsion ( 0.535, -0.313, 3.768) ( 0.535, -0.313, 3.771) ( 0.00, 0.00, 0.08)
178: vdw ( -4.438, 2.873, 2.399) ( -4.437, 2.873, 2.399) ( 0.00, 0.01, 0.00)
178: electro ( 0.749, -0.015, -1.365) ( 0.749, -0.015, -1.365) ( 0.00, 0.00, 0.00)
178: 17 (-18.930, 107.515, 14.333) (-18.855, 107.610, 14.339) ( 0.39, 0.09, 0.04)
178: bond (-22.609, 136.062, 16.568) (-22.547, 136.145, 16.570) ( 0.27, 0.06, 0.01)
178: angle ( 10.531, -26.073, -5.363) ( 10.544, -26.061, -5.363) ( 0.12, 0.05, 0.01)
178: torsion ( 0.544, -0.373, 3.400) ( 0.544, -0.373, 3.403) ( 0.00, 0.00, 0.09)
178: vdw ( -7.858, -2.132, 0.339) ( -7.858, -2.132, 0.339) ( 0.00, 0.00, 0.00)
178: electro ( 0.462, 0.030, -0.611) ( 0.462, 0.030, -0.611) ( 0.00, 0.00, 0.00)
178: 18 (-65.774, -68.811, -0.702) (-65.676, -68.740, -0.697) ( 0.15, 0.10, 0.31)
178: bond (-91.259, -79.239, 0.226) (-91.173, -79.180, 0.227) ( 0.09, 0.07, 0.02)
178: angle ( 26.073, 13.883, -0.908) ( 26.086, 13.895, -0.908) ( 0.05, 0.09, 0.02)
178: torsion ( 0.013, -0.002, 0.509) ( 0.013, -0.002, 0.512) ( 0.00, 0.00, 0.16)
178: vdw ( -0.640, -4.484, -0.380) ( -0.640, -4.484, -0.380) ( 0.00, 0.00, 0.00)
178: electro ( 0.039, 1.031, -0.148) ( 0.039, 1.031, -0.148) ( 0.00, 0.00, 0.00)
178: 19 ( 85.150, 81.337, 1.290) ( 85.231, 81.426, 1.294) ( 0.10, 0.11, 0.30)
178: bond (131.843, 64.348, -6.215) (131.912, 64.425, -6.214) ( 0.05, 0.12, 0.01)
178: angle (-51.578, 20.309, 7.548) (-51.566, 20.321, 7.548) ( 0.02, 0.06, 0.00)
178: torsion ( 0.198, -0.086, 0.969) ( 0.198, -0.086, 0.972) ( 0.00, 0.00, 0.30)
178: vdw ( 5.356, -3.308, -0.917) ( 5.356, -3.308, -0.917) ( 0.00, 0.00, 0.00)
178: electro ( -0.670, 0.074, -0.094) ( -0.670, 0.074, -0.094) ( 0.00, 0.00, 0.00)
178: 20 (-68.176, 83.937, 12.040) (-68.102, 84.034, 12.046) ( 0.11, 0.12, 0.05)
178: bond (-174.589, 125.582, 27.601) (-174.527, 125.666, 27.603) ( 0.04, 0.07, 0.01)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w17_i19.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w1c_l0c.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w1e_l0e.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w1f_l0f.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w1g_l0g.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w1i_l0i.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w26_riv.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w3b_vg9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w3l_dro.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w4i_vga.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w4x_stz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w5p_cl8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w5u_ic3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w66_hq6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w67_f34.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w6c_bm4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w75_n8e.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w7x_d1a.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w8y_ndr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w93_py0.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2w98_p1z.sdf
177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 0.121, -2.368, 1.004) ( 0.121, -2.368, 1.004) ( 0.00, 0.00, 0.00)
177: electro ( -0.061, 0.637, -0.033) ( -0.061, 0.637, -0.033) ( 0.00, 0.00, 0.00)
177: 23 ( 33.513, 33.559, 34.875) ( 33.516, 33.564, 34.886) ( 0.01, 0.01, 0.03)
177: bond ( 9.700, 21.267, 45.550) ( 9.701, 21.270, 45.562) ( 0.01, 0.01, 0.02)
177: angle ( 24.199, 11.941, -10.729) ( 24.201, 11.943, -10.728) ( 0.01, 0.02, 0.01)
177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.403, -0.036, -0.098) ( -0.403, -0.036, -0.098) ( 0.00, 0.00, 0.00)
177: electro ( 0.017, 0.387, 0.151) ( 0.017, 0.387, 0.151) ( 0.00, 0.00, 0.00)
177: 24 ( 40.893, 68.265, -38.893) ( 40.898, 68.273, -38.888) ( 0.01, 0.01, 0.01)
177: bond (-23.294, 33.180, -26.795) (-23.290, 33.187, -26.791) ( 0.01, 0.02, 0.02)
177: angle ( 65.430, 35.828, -12.500) ( 65.432, 35.829, -12.499) ( 0.00, 0.00, 0.01)
177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -1.012, -1.043, 0.412) ( -1.012, -1.043, 0.412) ( 0.00, 0.00, 0.00)
177: electro ( -0.231, 0.300, -0.010) ( -0.231, 0.300, -0.010) ( 0.00, 0.00, 0.00)
177: ok 16 # gradients
177: ok 17 # energy
177:
177: V A L I D A T E G R A D I E N T S
177:
177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
177: ----------------------------------------------------------------------------------------
177: 1 (280.385, 79.113, -45.579) (280.423, 79.148, -45.561) ( 0.01, 0.04, 0.04)
177: bond (269.764, 65.096, -61.045) (269.793, 65.121, -61.035) ( 0.01, 0.04, 0.02)
177: angle ( -0.386, 0.172, -0.097) ( -0.379, 0.180, -0.092) ( 0.28, 0.15, 0.05)
177: torsion ( -0.078, 0.077, 0.128) ( -0.077, 0.078, 0.131) ( 0.01, 0.01, 0.04)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 11.087, 13.768, 15.435) ( 11.087, 13.769, 15.435) ( 0.00, 0.00, 0.00)
177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: 2 ( -0.039, 251.973, -153.609) ( -0.000, 252.014, -153.597) ( 0.15, 0.02, 0.01)
177: bond ( -0.027, 231.339, -164.452) ( 0.000, 231.370, -164.446) ( 0.07, 0.01, 0.00)
177: angle ( -0.010, 0.062, -0.251) ( -0.000, 0.070, -0.248) ( 0.01, 0.05, 0.09)
177: torsion ( -0.001, -0.029, -0.095) ( -0.000, -0.028, -0.091) ( 0.00, 0.00, 0.03)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.001, 20.601, 11.189) ( 0.000, 20.601, 11.189) ( 0.00, 0.00, 0.00)
177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: 3 ( -0.039, -252.054, -153.609) ( 0.000, -252.014, -153.597) ( 0.15, 0.02, 0.01)
177: bond ( -0.027, -231.402, -164.452) ( 0.000, -231.370, -164.446) ( 0.07, 0.01, 0.00)
177: angle ( -0.010, -0.078, -0.251) ( -0.000, -0.070, -0.248) ( 0.01, 0.06, 0.09)
177: torsion ( -0.001, 0.027, -0.095) ( 0.000, 0.028, -0.091) ( 0.00, 0.00, 0.03)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.001, -20.602, 11.189) ( 0.000, -20.601, 11.189) ( 0.00, 0.00, 0.00)
177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: 4 (280.385, -79.182, -45.579) (280.423, -79.148, -45.561) ( 0.01, 0.04, 0.04)
177: bond (269.764, -65.145, -61.045) (269.793, -65.121, -61.035) ( 0.01, 0.04, 0.02)
177: angle ( -0.386, -0.189, -0.097) ( -0.379, -0.180, -0.092) ( 0.28, 0.16, 0.05)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wa3_a29.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wa4_069.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2waj_snb.sdf
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178: torsion ( 1.314, -4.542, 0.958) ( 1.314, -4.542, 0.959) ( 0.01, 0.01, 0.07)
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178: torsion ( 2.117, 1.420, 7.814) ( 2.117, 1.421, 7.814) ( 0.01, 0.01, 0.01)
178: vdw ( -1.173, -2.341, 0.598) ( -1.172, -2.341, 0.598) ( 0.02, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
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177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
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177: torsion ( 0.072, 0.059, -0.086) ( 0.074, 0.061, -0.083) ( 0.01, 0.01, 0.02)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
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177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
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177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
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177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
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177: 9 (175.179, 201.756, 127.701) (175.217, 201.780, 127.730) ( 0.02, 0.01, 0.02)
177: bond (167.839, 204.461, 105.488) (167.867, 204.477, 105.508) ( 0.02, 0.01, 0.02)
177: angle ( 0.417, -0.092, 0.023) ( 0.425, -0.086, 0.030) ( 0.36, 0.05, 0.02)
177: torsion ( 0.059, 0.081, -0.075) ( 0.061, 0.083, -0.074) ( 0.01, 0.02, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 6.864, -2.694, 22.265) ( 6.864, -2.694, 22.266) ( 0.01, 0.01, 0.00)
177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
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177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
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177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -2.694, -22.266, 6.864) ( -2.694, -22.266, 6.864) ( 0.01, 0.00, 0.01)
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177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: 17 (127.701, -175.256, -201.805) (127.730, -175.217, -201.780) ( 0.02, 0.02, 0.01)
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61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wls_x13.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wm3_nfl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wm4_vgj.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wmd_zz0.sdf
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178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 28 (-84.354, 30.361, 125.085) (-84.308, 30.408, 125.129) ( 0.05, 0.15, 0.04)
178: bond (-12.611, 17.684, 62.899) (-12.576, 17.721, 62.933) ( 0.28, 0.21, 0.05)
178: angle (-69.663, 5.775, 52.412) (-69.652, 5.785, 52.422) ( 0.02, 0.16, 0.02)
178: torsion ( -1.456, 7.503, 9.639) ( -1.456, 7.503, 9.639) ( 0.02, 0.00, 0.00)
178: vdw ( -0.624, -0.601, 0.136) ( -0.624, -0.601, 0.136) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 29 (178.239, 59.859, -17.444) (178.282, 59.908, -17.395) ( 0.02, 0.08, 0.28)
178: bond (128.215, 58.142, -25.742) (128.248, 58.180, -25.705) ( 0.03, 0.07, 0.14)
178: angle ( 48.331, 15.984, 17.772) ( 48.341, 15.995, 17.783) ( 0.02, 0.07, 0.07)
178: torsion ( -3.523, -9.583, 6.545) ( -3.523, -9.583, 6.545) ( 0.00, 0.00, 0.00)
178: vdw ( 5.216, -4.685, -16.019) ( 5.216, -4.685, -16.019) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 30 (-425.815, 33.516, -847.680) (-425.779, 33.549, -847.604) ( 0.01, 0.10, 0.01)
178: bond (-248.539, 199.821, -757.719) (-248.512, 199.849, -757.651) ( 0.01, 0.01, 0.01)
178: angle (-200.524, -157.469, -57.618) (-200.516, -157.463, -57.611) ( 0.00, 0.00, 0.01)
178: torsion ( 5.066, -6.424, 2.469) ( 5.066, -6.424, 2.469) ( 0.00, 0.00, 0.00)
178: vdw ( 17.443, -2.235, -30.948) ( 17.444, -2.235, -30.947) ( 0.00, 0.00, 0.00)
178: electro ( 0.739, -0.178, -3.864) ( 0.739, -0.178, -3.864) ( 0.00, 0.00, 0.00)
178: 31 ( 89.548, -195.391, 508.761) ( 89.554, -195.371, 508.809) ( 0.01, 0.01, 0.01)
178: bond (-48.172, -271.651, 450.146) (-48.169, -271.632, 450.194) ( 0.01, 0.01, 0.01)
178: angle (132.809, 73.117, 58.328) (132.813, 73.118, 58.328) ( 0.00, 0.00, 0.00)
178: torsion ( 0.761, -1.047, -0.550) ( 0.761, -1.047, -0.550) ( 0.00, 0.00, 0.00)
178: vdw ( 3.864, 4.131, 0.125) ( 3.864, 4.131, 0.125) ( 0.00, 0.00, 0.00)
178: electro ( 0.286, 0.059, 0.714) ( 0.286, 0.059, 0.714) ( 0.00, 0.00, 0.00)
178: 32 (488.893, 102.091, 99.940) (488.908, 102.091, 99.964) ( 0.00, 0.00, 0.02)
178: bond (211.229, 6.631, 313.253) (211.237, 6.629, 313.272) ( 0.00, 0.02, 0.01)
178: angle ( 68.266, 79.408, -47.714) ( 68.268, 79.410, -47.713) ( 0.00, 0.00, 0.00)
178: torsion ( -3.055, 4.182, 1.971) ( -3.055, 4.182, 1.971) ( 0.00, 0.00, 0.00)
178: vdw (212.452, 11.871, -167.570) (212.458, 11.870, -167.567) ( 0.00, 0.01, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 33 ( 45.088, 208.770, -23.706) ( 45.090, 208.818, -23.678) ( 0.01, 0.02, 0.12)
178: bond ( 16.304, 200.345, -7.007) ( 16.306, 200.392, -6.985) ( 0.01, 0.02, 0.31)
178: angle ( 41.809, 0.611, -15.434) ( 41.811, 0.613, -15.429) ( 0.01, 0.10, 0.04)
178: torsion (-15.671, 2.926, -2.202) (-15.672, 2.926, -2.202) ( 0.01, 0.00, 0.00)
178: vdw ( 5.020, 3.888, 1.339) ( 5.021, 3.888, 1.339) ( 0.00, 0.00, 0.00)
178: electro ( -2.375, 0.999, -0.401) ( -2.375, 0.999, -0.401) ( 0.00, 0.00, 0.00)
178: 34 (355.299, 31.343, -78.600) (355.346, 31.349, -78.570) ( 0.01, 0.02, 0.04)
178: bond (311.200, 51.966, -29.253) (311.243, 51.969, -29.228) ( 0.01, 0.01, 0.09)
178: angle ( 33.558, 7.472, -51.143) ( 33.561, 7.474, -51.139) ( 0.01, 0.03, 0.01)
178: torsion ( 6.518, -34.470, -2.904) ( 6.518, -34.469, -2.904) ( 0.00, 0.00, 0.00)
178: vdw ( 1.574, 5.965, 4.845) ( 1.574, 5.965, 4.845) ( 0.01, 0.00, 0.00)
178: electro ( 2.450, 0.409, -0.145) ( 2.450, 0.409, -0.145) ( 0.00, 0.00, 0.00)
178: 35 ( 13.120, -4.680, -3.985) ( 13.149, -4.674, -3.983) ( 0.22, 0.11, 0.04)
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61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wo8_077.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wo9_023.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wo9_068.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2woa_576.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wog_zzd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wom_zze.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wos_6an.sdf
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61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wou_zzf.sdf
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61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wpc_wp7.sdf
177: bond (105.488, -167.895, -204.493) (105.508, -167.867, -204.477) ( 0.02, 0.02, 0.01)
177: angle ( 0.023, -0.434, 0.081) ( 0.030, -0.425, 0.086) ( 0.02, 0.38, 0.04)
177: torsion ( -0.075, -0.062, -0.086) ( -0.074, -0.061, -0.083) ( 0.01, 0.01, 0.02)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 22.265, -6.865, 2.694) ( 22.266, -6.864, 2.694) ( 0.00, 0.01, 0.01)
177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: 18 (-175.256, 201.756, 127.701) (-175.217, 201.780, 127.730) ( 0.02, 0.01, 0.02)
177: bond (-167.895, 204.461, 105.488) (-167.867, 204.477, 105.508) ( 0.02, 0.01, 0.02)
177: angle ( -0.434, -0.092, 0.023) ( -0.425, -0.086, 0.030) ( 0.38, 0.05, 0.02)
177: torsion ( -0.062, 0.081, -0.075) ( -0.061, 0.083, -0.074) ( 0.01, 0.02, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -6.865, -2.694, 22.265) ( -6.864, -2.694, 22.266) ( 0.01, 0.01, 0.00)
177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: 19 (-79.182, 45.542, 280.385) (-79.148, 45.561, 280.423) ( 0.04, 0.04, 0.01)
177: bond (-65.145, 61.024, 269.764) (-65.121, 61.035, 269.793) ( 0.04, 0.02, 0.01)
177: angle ( -0.189, 0.087, -0.386) ( -0.180, 0.092, -0.379) ( 0.16, 0.05, 0.28)
177: torsion ( -0.079, -0.134, -0.078) ( -0.078, -0.131, -0.077) ( 0.01, 0.04, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw (-13.769, -15.435, 11.087) (-13.769, -15.435, 11.087) ( 0.00, 0.00, 0.00)
177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: 20 ( 79.113, 45.542, -280.461) ( 79.148, 45.561, -280.423) ( 0.04, 0.04, 0.01)
177: bond ( 65.096, 61.024, -269.822) ( 65.121, 61.035, -269.793) ( 0.04, 0.02, 0.01)
177: angle ( 0.172, 0.087, 0.372) ( 0.180, 0.092, 0.379) ( 0.15, 0.05, 0.27)
177: torsion ( 0.077, -0.134, 0.076) ( 0.078, -0.131, 0.077) ( 0.01, 0.04, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 13.768, -15.435, -11.087) ( 13.769, -15.435, -11.087) ( 0.00, 0.00, 0.00)
177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: 21 (127.701, 175.179, -201.805) (127.730, 175.217, -201.780) ( 0.02, 0.02, 0.01)
177: bond (105.488, 167.839, -204.493) (105.508, 167.867, -204.477) ( 0.02, 0.02, 0.01)
177: angle ( 0.023, 0.417, 0.081) ( 0.030, 0.425, 0.086) ( 0.02, 0.36, 0.04)
177: torsion ( -0.075, 0.059, -0.086) ( -0.074, 0.061, -0.083) ( 0.01, 0.01, 0.02)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 22.265, 6.864, 2.694) ( 22.266, 6.864, 2.694) ( 0.00, 0.01, 0.01)
177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: 22 (153.584, -0.039, 251.973) (153.597, 0.000, 252.014) ( 0.01, 0.15, 0.02)
177: bond (164.441, -0.027, 231.339) (164.446, 0.000, 231.370) ( 0.00, 0.07, 0.01)
177: angle ( 0.245, -0.010, 0.062) ( 0.248, -0.000, 0.070) ( 0.08, 0.01, 0.05)
177: torsion ( 0.087, -0.001, -0.029) ( 0.091, 0.000, -0.028) ( 0.03, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw (-11.189, -0.001, 20.601) (-11.189, 0.000, 20.601) ( 0.00, 0.00, 0.00)
177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: 23 (201.756, 127.701, -175.256) (201.780, 127.730, -175.217) ( 0.01, 0.02, 0.02)
177: bond (204.461, 105.488, -167.895) (204.477, 105.508, -167.867) ( 0.01, 0.02, 0.02)
177: angle ( -0.092, 0.023, -0.434) ( -0.086, 0.030, -0.425) ( 0.05, 0.02, 0.38)
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61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wpf_wpf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wqb_qq1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wqo_vgk.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wr6_odt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wrm_qq3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wsx_nm2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wtc_vgm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wtd_zzk.sdf
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61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wtj_wtj.sdf
178: bond ( 16.867, -0.230, -1.803) ( 16.896, -0.230, -1.803) ( 0.17, 0.00, 0.02)
178: angle ( -0.250, -5.004, -1.704) ( -0.250, -4.999, -1.703) ( 0.00, 0.10, 0.03)
178: torsion ( -0.098, 0.340, -0.959) ( -0.098, 0.340, -0.958) ( 0.00, 0.00, 0.06)
178: vdw ( -2.257, 0.053, 0.249) ( -2.257, 0.053, 0.249) ( 0.00, 0.00, 0.00)
178: electro ( -1.143, 0.162, 0.231) ( -1.143, 0.162, 0.231) ( 0.00, 0.00, 0.00)
178: 36 ( 0.006, -15.359, -3.544) ( 0.016, -15.338, -3.540) ( 0.01, 0.14, 0.10)
178: bond ( 7.720, -14.222, -5.441) ( 7.726, -14.202, -5.438) ( 0.08, 0.14, 0.06)
178: angle ( -6.523, -3.314, -0.610) ( -6.519, -3.312, -0.610) ( 0.07, 0.03, 0.00)
178: torsion ( 0.113, -0.467, 1.379) ( 0.113, -0.467, 1.380) ( 0.00, 0.00, 0.05)
178: vdw ( -1.472, 1.894, 0.739) ( -1.472, 1.894, 0.739) ( 0.01, 0.00, 0.00)
178: electro ( 0.168, 0.749, 0.389) ( 0.168, 0.749, 0.389) ( 0.00, 0.00, 0.00)
178: 37 ( -1.645, -23.765, -11.107) ( -1.633, -23.744, -11.104) ( 0.76, 0.09, 0.02)
178: bond ( -8.146, -13.043, -3.758) ( -8.138, -13.023, -3.756) ( 0.09, 0.15, 0.05)
178: angle ( 22.101, -12.124, -5.860) ( 22.105, -12.123, -5.860) ( 0.02, 0.01, 0.01)
178: torsion ( 0.229, -0.865, 2.502) ( 0.229, -0.865, 2.503) ( 0.00, 0.01, 0.03)
178: vdw (-17.378, 2.284, -4.976) (-17.377, 2.284, -4.976) ( 0.00, 0.01, 0.00)
178: electro ( 1.549, -0.016, 0.985) ( 1.549, -0.016, 0.985) ( 0.00, 0.00, 0.00)
178: 38 ( 8.408, 13.534, 1.843) ( 8.418, 13.556, 1.846) ( 0.13, 0.16, 0.20)
178: bond ( -4.650, 8.801, 3.291) ( -4.644, 8.822, 3.294) ( 0.12, 0.23, 0.09)
178: angle ( 17.462, 8.623, 1.530) ( 17.466, 8.624, 1.530) ( 0.03, 0.01, 0.00)
178: torsion ( -0.168, 0.870, -2.570) ( -0.168, 0.870, -2.569) ( 0.00, 0.01, 0.03)
178: vdw ( -3.024, -4.212, -0.222) ( -3.024, -4.212, -0.222) ( 0.01, 0.00, 0.00)
178: electro ( -1.211, -0.549, -0.187) ( -1.211, -0.549, -0.187) ( 0.00, 0.00, 0.00)
178: 39 ( 10.765, 9.918, -1.617) ( 10.778, 9.939, -1.615) ( 0.12, 0.21, 0.15)
178: bond ( 8.882, 13.515, 3.463) ( 8.890, 13.534, 3.465) ( 0.09, 0.14, 0.04)
178: angle ( 3.987, -2.305, -1.242) ( 3.991, -2.304, -1.242) ( 0.10, 0.06, 0.03)
178: torsion ( -0.368, 1.081, -3.282) ( -0.368, 1.082, -3.282) ( 0.00, 0.01, 0.02)
178: vdw ( -1.312, -1.866, -0.453) ( -1.312, -1.866, -0.453) ( 0.01, 0.00, 0.00)
178: electro ( -0.425, -0.508, -0.102) ( -0.425, -0.508, -0.102) ( 0.00, 0.00, 0.00)
178: 40 (-19.395, 112.685, -25.588) (-19.386, 112.700, -25.575) ( 0.05, 0.01, 0.05)
178: bond (-28.621, 47.221, 42.215) (-28.616, 47.235, 42.226) ( 0.02, 0.03, 0.03)
178: angle ( -8.824, 0.753, -6.820) ( -8.821, 0.753, -6.820) ( 0.04, 0.03, 0.01)
178: torsion ( 17.980, 42.007, -34.806) ( 17.980, 42.007, -34.805) ( 0.00, 0.00, 0.00)
178: vdw ( -2.332, 20.683, -26.047) ( -2.331, 20.683, -26.047) ( 0.02, 0.00, 0.00)
178: electro ( 2.402, 2.022, -0.130) ( 2.402, 2.022, -0.130) ( 0.00, 0.00, 0.00)
178: 41 (-69.377, -53.313, 26.652) (-69.353, -53.296, 26.653) ( 0.03, 0.03, 0.00)
178: bond ( 32.496, -18.726, 5.332) ( 32.517, -18.719, 5.332) ( 0.07, 0.04, 0.01)
178: angle (-53.205, -90.112, 8.124) (-53.204, -90.108, 8.124) ( 0.00, 0.01, 0.00)
178: torsion ( 1.029, -1.765, -12.473) ( 1.029, -1.765, -12.473) ( 0.00, 0.00, 0.01)
178: vdw (-49.387, 55.775, 24.800) (-49.386, 55.780, 24.800) ( 0.00, 0.01, 0.00)
178: electro ( -0.309, 1.516, 0.870) ( -0.309, 1.516, 0.870) ( 0.00, 0.00, 0.00)
178: 42 ( 19.714, 21.792, 18.497) ( 19.735, 21.805, 18.499) ( 0.11, 0.06, 0.01)
178: bond (-10.363, 6.911, 2.336) (-10.343, 6.920, 2.337) ( 0.19, 0.12, 0.04)
178: angle ( 26.400, 39.285, 0.517) ( 26.401, 39.289, 0.517) ( 0.01, 0.01, 0.00)
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61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2wu4_hbp.sdf
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178: torsion ( 0.282, -0.288, 2.724) ( 0.282, -0.288, 2.725) ( 0.00, 0.00, 0.03)
178: vdw ( -2.337, -1.262, -0.140) ( -2.337, -1.262, -0.140) ( 0.00, 0.01, 0.00)
178: electro ( -0.770, -0.413, 0.578) ( -0.770, -0.413, 0.578) ( 0.00, 0.00, 0.00)
178: 44 ( -8.045, 9.666, 3.235) ( -8.039, 9.694, 3.236) ( 0.08, 0.29, 0.03)
178: bond ( 1.544, 12.383, 1.114) ( 1.545, 12.412, 1.114) ( 0.03, 0.23, 0.03)
178: angle ( -9.291, 1.062, 1.043) ( -9.286, 1.062, 1.043) ( 0.06, 0.01, 0.00)
178: torsion ( 0.121, -0.133, 1.312) ( 0.121, -0.133, 1.313) ( 0.00, 0.00, 0.06)
178: vdw ( -0.297, -2.246, -0.246) ( -0.297, -2.246, -0.246) ( 0.00, 0.00, 0.00)
178: electro ( -0.122, -1.401, 0.012) ( -0.122, -1.401, 0.012) ( 0.00, 0.00, 0.00)
178: 45 (-20.489, -1.793, -0.197) (-20.468, -1.779, -0.196) ( 0.10, 0.77, 0.02)
178: bond (-15.530, 11.287, 2.391) (-15.511, 11.296, 2.392) ( 0.12, 0.09, 0.02)
178: angle ( -7.148, -9.776, -0.187) ( -7.146, -9.773, -0.187) ( 0.03, 0.04, 0.00)
178: torsion ( -0.198, 0.179, -2.132) ( -0.198, 0.179, -2.132) ( 0.00, 0.00, 0.04)
178: vdw ( 1.583, -2.939, -0.285) ( 1.583, -2.939, -0.285) ( 0.00, 0.01, 0.00)
178: electro ( 0.804, -0.544, 0.016) ( 0.804, -0.544, 0.016) ( 0.00, 0.00, 0.00)
178: 46 (-46.238, -62.524, -18.907) (-46.212, -62.511, -18.906) ( 0.06, 0.02, 0.01)
178: bond (-11.826, -4.182, 1.104) (-11.800, -4.179, 1.104) ( 0.22, 0.08, 0.03)
178: angle (-21.089, 61.421, 7.120) (-21.088, 61.427, 7.120) ( 0.00, 0.01, 0.00)
178: torsion ( -0.097, 0.023, -0.953) ( -0.097, 0.023, -0.953) ( 0.00, 0.00, 0.07)
178: vdw (-12.557, -119.814, -26.018) (-12.557, -119.810, -26.019) ( 0.00, 0.00, 0.00)
178: electro ( -0.669, 0.028, -0.158) ( -0.669, 0.028, -0.158) ( 0.00, 0.00, 0.00)
178: 47 ( -5.094, 7.629, -4.637) ( -5.086, 7.633, -4.614) ( 0.15, 0.05, 0.49)
178: bond ( 0.337, 0.107, 0.688) ( 0.343, 0.108, 0.710) ( 0.17, 0.01, 1.52)
178: angle ( -5.784, 5.773, 1.912) ( -5.782, 5.776, 1.912) ( 0.04, 0.05, 0.03)
178: torsion ( 1.105, 8.313, -1.798) ( 1.105, 8.313, -1.798) ( 0.01, 0.00, 0.00)
178: vdw ( -0.752, -6.565, -5.438) ( -0.752, -6.564, -5.438) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 48 (-12.714, -49.529, -2.800) (-12.692, -49.520, -2.796) ( 0.18, 0.02, 0.15)
178: bond (-45.403, -22.360, -5.878) (-45.381, -22.354, -5.878) ( 0.05, 0.02, 0.00)
178: angle ( 25.355, -52.296, 3.108) ( 25.356, -52.292, 3.112) ( 0.00, 0.01, 0.12)
178: torsion ( 2.076, -5.961, 6.639) ( 2.076, -5.961, 6.639) ( 0.00, 0.00, 0.00)
178: vdw ( 5.257, 31.087, -6.670) ( 5.257, 31.088, -6.669) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 49 ( 29.104, -15.468, 26.637) ( 29.109, -15.464, 26.663) ( 0.02, 0.02, 0.10)
178: bond ( 8.691, -1.170, 31.882) ( 8.693, -1.171, 31.908) ( 0.02, 0.01, 0.08)
178: angle ( 17.852, -22.195, -5.679) ( 17.856, -22.191, -5.679) ( 0.02, 0.02, 0.00)
178: torsion ( 3.717, 7.207, -0.748) ( 3.717, 7.207, -0.748) ( 0.00, 0.00, 0.00)
178: vdw ( -1.156, 0.690, 1.183) ( -1.156, 0.690, 1.183) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x0v_x0v.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x0w_x0w.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x0y_x0t.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x15_x15.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x1e_x1e.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x1h_x1h.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x2k_x2k.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x2l_x2l.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x2m_x2m.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x2r_x2o.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x2w_x2w.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x38_ic8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x39_x39.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x3t_gyv.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x4f_16x.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x4z_x4z.sdf
173: ok 999 # number of heavy atoms match
173: ok 1000 # number of heavy atoms match
173: ok 1001 # number of heavy atoms match
173: ok 1002 # number of heavy atoms match
173: ok 1003 # number of heavy atoms match
173: ok 1004 # number of heavy atoms match
173: ok 1005 # number of heavy atoms match
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x5o_vsv.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x68_cte.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x6d_x6d.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x6e_ym4.sdf
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw (-11.087, 13.768, -15.435) (-11.087, 13.769, -15.435) ( 0.00, 0.00, 0.00)
177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: 43 (175.179, -201.805, -127.758) (175.217, -201.780, -127.730) ( 0.02, 0.01, 0.02)
177: bond (167.839, -204.493, -105.528) (167.867, -204.477, -105.508) ( 0.02, 0.01, 0.02)
177: angle ( 0.417, 0.081, -0.037) ( 0.425, 0.086, -0.030) ( 0.36, 0.04, 0.03)
177: torsion ( 0.059, -0.086, 0.072) ( 0.061, -0.083, 0.074) ( 0.01, 0.02, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 6.864, 2.694, -22.266) ( 6.864, 2.694, -22.266) ( 0.01, 0.01, 0.00)
177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: 44 ( 45.542, 280.385, -79.182) ( 45.561, 280.423, -79.148) ( 0.04, 0.01, 0.04)
177: bond ( 61.024, 269.764, -65.145) ( 61.035, 269.793, -65.121) ( 0.02, 0.01, 0.04)
177: angle ( 0.087, -0.386, -0.189) ( 0.092, -0.379, -0.180) ( 0.05, 0.28, 0.16)
177: torsion ( -0.134, -0.078, -0.079) ( -0.131, -0.077, -0.078) ( 0.04, 0.01, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw (-15.435, 11.087, -13.769) (-15.435, 11.087, -13.769) ( 0.00, 0.00, 0.00)
177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: 45 (-45.579, 280.385, -79.182) (-45.561, 280.423, -79.148) ( 0.04, 0.01, 0.04)
177: bond (-61.045, 269.764, -65.145) (-61.035, 269.793, -65.121) ( 0.02, 0.01, 0.04)
177: angle ( -0.097, -0.386, -0.189) ( -0.092, -0.379, -0.180) ( 0.05, 0.28, 0.16)
177: torsion ( 0.128, -0.078, -0.079) ( 0.131, -0.077, -0.078) ( 0.04, 0.01, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 15.435, 11.087, -13.769) ( 15.435, 11.087, -13.769) ( 0.00, 0.00, 0.00)
177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: 46 ( 45.542, -280.461, -79.182) ( 45.561, -280.423, -79.148) ( 0.04, 0.01, 0.04)
177: bond ( 61.024, -269.822, -65.145) ( 61.035, -269.793, -65.121) ( 0.02, 0.01, 0.04)
177: angle ( 0.087, 0.372, -0.189) ( 0.092, 0.379, -0.180) ( 0.05, 0.27, 0.16)
177: torsion ( -0.134, 0.076, -0.079) ( -0.131, 0.077, -0.078) ( 0.04, 0.01, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw (-15.435, -11.087, -13.769) (-15.435, -11.087, -13.769) ( 0.00, 0.00, 0.00)
177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: 47 (-127.758, -175.256, 201.756) (-127.730, -175.217, 201.780) ( 0.02, 0.02, 0.01)
177: bond (-105.528, -167.895, 204.461) (-105.508, -167.867, 204.477) ( 0.02, 0.02, 0.01)
177: angle ( -0.037, -0.434, -0.092) ( -0.030, -0.425, -0.086) ( 0.03, 0.38, 0.05)
177: torsion ( 0.072, -0.062, 0.081) ( 0.074, -0.061, 0.083) ( 0.01, 0.01, 0.02)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw (-22.266, -6.865, -2.694) (-22.266, -6.864, -2.694) ( 0.00, 0.01, 0.01)
177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: 48 (-153.609, -0.039, -252.054) (-153.597, 0.000, -252.014) ( 0.01, 0.15, 0.02)
177: bond (-164.452, -0.027, -231.402) (-164.446, 0.000, -231.370) ( 0.00, 0.07, 0.01)
177: angle ( -0.251, -0.010, -0.078) ( -0.248, 0.000, -0.070) ( 0.09, 0.01, 0.06)
177: torsion ( -0.095, -0.001, 0.027) ( -0.091, 0.000, 0.028) ( 0.03, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 11.189, -0.001, -20.602) ( 11.189, 0.000, -20.601) ( 0.00, 0.00, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x6o_2tc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x7c_kz9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x7d_egb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x7e_x7e.sdf
171/229 Test #173: test_cansmi_1 .................... Passed 2.07 sec
test 179
Start 179: test_ffmmff94_1
179: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "1"
179: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
179: Environment variables:
179: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
179: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
179: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x7f_824.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x7g_pvb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x7h_pfn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x7s_wzc.sdf
178: 50 ( 17.226, 18.672, -6.621) ( 17.231, 18.698, -6.616) ( 0.03, 0.14, 0.08)
178: bond ( -2.772, 16.961, -4.316) ( -2.771, 16.986, -4.315) ( 0.02, 0.15, 0.04)
178: angle ( 54.172, 5.135, -14.584) ( 54.176, 5.135, -14.580) ( 0.01, 0.01, 0.02)
178: torsion ( -5.480, -2.138, -4.896) ( -5.480, -2.138, -4.896) ( 0.00, 0.00, 0.00)
178: vdw (-28.694, -1.286, 17.174) (-28.693, -1.286, 17.174) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 51 (-33.794, 24.274, -40.682) (-33.779, 24.281, -40.666) ( 0.04, 0.03, 0.04)
178: bond ( 30.352, -12.598, -34.901) ( 30.363, -12.597, -34.887) ( 0.04, 0.01, 0.04)
178: angle ( 7.193, -51.789, 24.959) ( 7.196, -51.786, 24.961) ( 0.03, 0.01, 0.01)
178: torsion ( 2.155, -1.693, 2.487) ( 2.155, -1.693, 2.487) ( 0.00, 0.00, 0.00)
178: vdw (-73.494, 90.354, -33.227) (-73.493, 90.357, -33.227) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 52 (-24.612, 5.524, -7.324) (-24.604, 5.545, -7.317) ( 0.03, 0.39, 0.09)
178: bond ( -6.378, 13.625, -4.792) ( -6.374, 13.645, -4.789) ( 0.07, 0.15, 0.05)
178: angle (-44.477, -15.621, 14.682) (-44.474, -15.620, 14.686) ( 0.01, 0.01, 0.02)
178: torsion ( 0.169, -0.561, -1.823) ( 0.169, -0.560, -1.822) ( 0.00, 0.00, 0.01)
178: vdw ( 26.075, 8.080, -15.392) ( 26.075, 8.080, -15.392) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 53 ( -3.184, -0.113, 25.824) ( -3.174, -0.108, 25.845) ( 0.33, 0.06, 0.08)
178: bond ( 16.833, 6.637, 27.999) ( 16.840, 6.638, 28.018) ( 0.04, 0.01, 0.07)
178: angle ( 4.218, -41.377, 7.264) ( 4.221, -41.373, 7.265) ( 0.07, 0.01, 0.02)
178: torsion ( -0.788, 0.868, 0.268) ( -0.788, 0.868, 0.268) ( 0.01, 0.01, 0.00)
178: vdw (-23.447, 33.759, -9.706) (-23.447, 33.760, -9.706) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 54 ( 81.847, -35.310, -1.568) ( 81.851, -35.301, -1.545) ( 0.01, 0.03, 1.51)
178: bond ( 1.892, 19.246, -43.726) ( 1.892, 19.250, -43.702) ( 0.01, 0.02, 0.05)
178: angle ( 2.957, 31.634, 14.063) ( 2.960, 31.638, 14.064) ( 0.10, 0.01, 0.00)
178: torsion ( 1.196, 2.026, 0.944) ( 1.196, 2.026, 0.944) ( 0.00, 0.01, 0.00)
178: vdw ( 75.802, -88.217, 27.149) ( 75.804, -88.215, 27.149) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 55 ( 40.739, 13.177, 25.000) ( 40.743, 13.194, 25.016) ( 0.01, 0.13, 0.06)
178: bond ( -1.726, 27.095, 26.826) ( -1.726, 27.109, 26.840) ( 0.01, 0.05, 0.05)
178: angle ( 22.711, 16.443, -15.151) ( 22.714, 16.445, -15.149) ( 0.01, 0.01, 0.01)
178: torsion ( -1.073, -1.363, 1.308) ( -1.073, -1.363, 1.308) ( 0.00, 0.00, 0.01)
178: vdw ( 20.827, -28.997, 12.017) ( 20.828, -28.996, 12.017) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 56 ( 27.462, 23.808, 27.353) ( 27.466, 23.818, 27.375) ( 0.02, 0.04, 0.08)
178: bond ( -0.412, -4.156, 7.487) ( -0.412, -4.149, 7.508) ( 0.00, 0.16, 0.28)
178: angle ( -6.861, 6.239, 3.072) ( -6.858, 6.242, 3.073) ( 0.04, 0.04, 0.03)
178: torsion ( 3.628, -1.846, -0.821) ( 3.628, -1.846, -0.821) ( 0.00, 0.01, 0.00)
178: vdw ( 31.106, 23.571, 17.615) ( 31.107, 23.572, 17.615) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 57 ( 5.898, 8.179, -34.688) ( 5.902, 8.194, -34.671) ( 0.07, 0.18, 0.05)
178: bond ( 0.673, -10.054, -10.747) ( 0.673, -10.041, -10.733) ( 0.00, 0.13, 0.14)
178: angle ( 2.789, 9.500, -8.716) ( 2.792, 9.501, -8.714) ( 0.10, 0.02, 0.02)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x7t_wzb.sdf
179: # Testing MMFF94 Force Field...
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x7u_wza.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x90_eal.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x92_x92.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x93_x93.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x94_x94.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x95_x95.sdf
177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: 49 ( 79.113, 45.542, 280.385) ( 79.148, 45.561, 280.423) ( 0.04, 0.04, 0.01)
177: bond ( 65.096, 61.024, 269.764) ( 65.121, 61.035, 269.793) ( 0.04, 0.02, 0.01)
177: angle ( 0.172, 0.087, -0.386) ( 0.180, 0.092, -0.379) ( 0.15, 0.05, 0.28)
177: torsion ( 0.077, -0.134, -0.078) ( 0.078, -0.131, -0.077) ( 0.01, 0.04, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 13.768, -15.435, 11.087) ( 13.769, -15.435, 11.087) ( 0.00, 0.00, 0.00)
177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: 50 (-175.256, 201.756, -127.758) (-175.217, 201.780, -127.730) ( 0.02, 0.01, 0.02)
177: bond (-167.895, 204.461, -105.528) (-167.867, 204.477, -105.508) ( 0.02, 0.01, 0.02)
177: angle ( -0.434, -0.092, -0.037) ( -0.425, -0.086, -0.030) ( 0.38, 0.05, 0.03)
177: torsion ( -0.062, 0.081, 0.072) ( -0.061, 0.083, 0.074) ( 0.01, 0.02, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -6.865, -2.694, -22.266) ( -6.864, -2.694, -22.266) ( 0.01, 0.01, 0.00)
177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: 51 (-45.579, -280.461, -79.182) (-45.561, -280.423, -79.148) ( 0.04, 0.01, 0.04)
177: bond (-61.045, -269.822, -65.145) (-61.035, -269.793, -65.121) ( 0.02, 0.01, 0.04)
177: angle ( -0.097, 0.372, -0.189) ( -0.092, 0.379, -0.180) ( 0.05, 0.27, 0.16)
177: torsion ( 0.128, 0.076, -0.079) ( 0.131, 0.077, -0.078) ( 0.04, 0.01, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 15.435, -11.087, -13.769) ( 15.435, -11.087, -13.769) ( 0.00, 0.00, 0.00)
177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: 52 (127.701, -175.256, 201.756) (127.730, -175.217, 201.780) ( 0.02, 0.02, 0.01)
177: bond (105.488, -167.895, 204.461) (105.508, -167.867, 204.477) ( 0.02, 0.02, 0.01)
177: angle ( 0.023, -0.434, -0.092) ( 0.030, -0.425, -0.086) ( 0.02, 0.38, 0.05)
177: torsion ( -0.075, -0.062, 0.081) ( -0.074, -0.061, 0.083) ( 0.01, 0.01, 0.02)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 22.265, -6.865, -2.694) ( 22.266, -6.864, -2.694) ( 0.00, 0.01, 0.01)
177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: 53 (280.385, 79.113, 45.542) (280.423, 79.148, 45.561) ( 0.01, 0.04, 0.04)
177: bond (269.764, 65.096, 61.024) (269.793, 65.121, 61.035) ( 0.01, 0.04, 0.02)
177: angle ( -0.386, 0.172, 0.087) ( -0.379, 0.180, 0.092) ( 0.28, 0.15, 0.05)
177: torsion ( -0.078, 0.077, -0.134) ( -0.077, 0.078, -0.131) ( 0.01, 0.01, 0.04)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 11.087, 13.768, -15.435) ( 11.087, 13.769, -15.435) ( 0.00, 0.00, 0.00)
177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: 54 ( -0.039, 251.973, 153.584) ( 0.000, 252.014, 153.597) ( 0.15, 0.02, 0.01)
177: bond ( -0.027, 231.339, 164.441) ( 0.000, 231.370, 164.446) ( 0.07, 0.01, 0.00)
177: angle ( -0.010, 0.062, 0.245) ( 0.000, 0.070, 0.248) ( 0.01, 0.05, 0.08)
177: torsion ( -0.001, -0.029, 0.087) ( 0.000, -0.028, 0.091) ( 0.00, 0.00, 0.03)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.001, 20.601, -11.189) ( 0.000, 20.601, -11.189) ( 0.00, 0.00, 0.00)
177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: 55 (127.701, 175.179, 201.756) (127.730, 175.217, 201.780) ( 0.02, 0.02, 0.01)
177: bond (105.488, 167.839, 204.461) (105.508, 167.867, 204.477) ( 0.02, 0.02, 0.01)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x97_rx4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x9e_sve.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2x9f_x9f.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xa4_az5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xae_2xa.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xb5_i7t.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xb8_xnw.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xba_571.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xbj_xbj.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xbl_m7p.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xbv_xbv.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xbw_455.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xbx_rr8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xc3_rt8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xca_dgt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xcf_bbq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xch_ckg.sdf
177: angle ( 0.023, 0.417, -0.092) ( 0.030, 0.425, -0.086) ( 0.02, 0.36, 0.05)
177: torsion ( -0.075, 0.059, 0.081) ( -0.074, 0.061, 0.083) ( 0.01, 0.01, 0.02)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 22.265, 6.864, -2.694) ( 22.266, 6.864, -2.694) ( 0.00, 0.01, 0.01)
177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: 56 (-127.758, 175.179, 201.756) (-127.730, 175.217, 201.780) ( 0.02, 0.02, 0.01)
177: bond (-105.528, 167.839, 204.461) (-105.508, 167.867, 204.477) ( 0.02, 0.02, 0.01)
177: angle ( -0.037, 0.417, -0.092) ( -0.030, 0.425, -0.086) ( 0.03, 0.36, 0.05)
177: torsion ( 0.072, 0.059, 0.081) ( 0.074, 0.061, 0.083) ( 0.01, 0.01, 0.02)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw (-22.266, 6.864, -2.694) (-22.266, 6.864, -2.694) ( 0.00, 0.01, 0.01)
177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: 57 (175.179, 201.756, -127.758) (175.217, 201.780, -127.730) ( 0.02, 0.01, 0.02)
177: bond (167.839, 204.461, -105.528) (167.867, 204.477, -105.508) ( 0.02, 0.01, 0.02)
177: angle ( 0.417, -0.092, -0.037) ( 0.425, -0.086, -0.030) ( 0.36, 0.05, 0.03)
177: torsion ( 0.059, 0.081, 0.072) ( 0.061, 0.083, 0.074) ( 0.01, 0.02, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 6.864, -2.694, -22.266) ( 6.864, -2.694, -22.266) ( 0.01, 0.01, 0.00)
177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: 58 (-280.461, -79.182, 45.542) (-280.423, -79.148, 45.561) ( 0.01, 0.04, 0.04)
177: bond (-269.822, -65.145, 61.024) (-269.793, -65.121, 61.035) ( 0.01, 0.04, 0.02)
177: angle ( 0.372, -0.189, 0.087) ( 0.379, -0.180, 0.092) ( 0.27, 0.16, 0.05)
177: torsion ( 0.076, -0.079, -0.134) ( 0.077, -0.078, -0.131) ( 0.01, 0.01, 0.04)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw (-11.087, -13.769, -15.435) (-11.087, -13.769, -15.435) ( 0.00, 0.00, 0.00)
177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: 59 (280.385, -79.182, 45.542) (280.423, -79.148, 45.561) ( 0.01, 0.04, 0.04)
177: bond (269.764, -65.145, 61.024) (269.793, -65.121, 61.035) ( 0.01, 0.04, 0.02)
177: angle ( -0.386, -0.189, 0.087) ( -0.379, -0.180, 0.092) ( 0.28, 0.16, 0.05)
177: torsion ( -0.078, -0.079, -0.134) ( -0.077, -0.078, -0.131) ( 0.01, 0.01, 0.04)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 11.087, -13.769, -15.435) ( 11.087, -13.769, -15.435) ( 0.00, 0.00, 0.00)
177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: 60 ( -0.039, -252.054, 153.584) ( -0.000, -252.014, 153.597) ( 0.15, 0.02, 0.01)
177: bond ( -0.027, -231.402, 164.441) ( 0.000, -231.370, 164.446) ( 0.07, 0.01, 0.00)
177: angle ( -0.010, -0.078, 0.245) ( 0.000, -0.070, 0.248) ( 0.01, 0.06, 0.08)
177: torsion ( -0.001, 0.027, 0.087) ( -0.000, 0.028, 0.091) ( 0.00, 0.00, 0.03)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.001, -20.602, -11.189) ( 0.000, -20.601, -11.189) ( 0.00, 0.00, 0.00)
177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: ok 18 # gradients
177: ok 19 # energy
177:
177: V A L I D A T E G R A D I E N T S
177:
177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
177: ----------------------------------------------------------------------------------------
177: 1 (128.296, -35.573, -1.888) (128.330, -35.535, -1.883) ( 0.03, 0.11, 0.29)
178: torsion ( -3.331, 3.439, -3.426) ( -3.331, 3.439, -3.426) ( 0.00, 0.00, 0.00)
178: vdw ( 5.767, 5.294, -11.798) ( 5.768, 5.295, -11.798) ( 0.02, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 58 ( -5.885, -8.931, -52.790) ( -5.882, -8.918, -52.771) ( 0.05, 0.14, 0.04)
178: bond ( 0.309, 11.548, -14.901) ( 0.309, 11.558, -14.884) ( 0.00, 0.09, 0.12)
178: angle ( -5.702, -5.199, -4.155) ( -5.699, -5.197, -4.154) ( 0.05, 0.03, 0.03)
178: torsion ( -0.002, -2.821, -2.191) ( -0.002, -2.821, -2.191) ( 0.00, 0.00, 0.00)
178: vdw ( -0.490, -12.458, -31.543) ( -0.490, -12.458, -31.542) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 59 ( 9.458, -4.008, 17.326) ( 9.462, -3.993, 17.342) ( 0.04, 0.36, 0.10)
178: bond ( -0.858, -7.737, 8.410) ( -0.858, -7.725, 8.425) ( 0.01, 0.16, 0.18)
178: angle ( 0.951, 16.311, 15.052) ( 0.953, 16.313, 15.053) ( 0.28, 0.01, 0.01)
178: torsion ( 6.189, -5.933, -4.809) ( 6.189, -5.933, -4.809) ( 0.00, 0.00, 0.00)
178: vdw ( 3.178, -6.649, -1.327) ( 3.178, -6.649, -1.327) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 60 ( 1.202, 7.569, -16.604) ( 1.206, 7.579, -16.583) ( 0.36, 0.13, 0.13)
178: bond ( -0.741, -4.985, -8.670) ( -0.741, -4.978, -8.650) ( 0.01, 0.14, 0.24)
178: angle ( 19.298, 11.561, -8.309) ( 19.301, 11.564, -8.308) ( 0.02, 0.02, 0.01)
178: torsion ( -4.603, 8.550, -4.527) ( -4.603, 8.550, -4.527) ( 0.00, 0.00, 0.00)
178: vdw (-12.753, -7.557, 4.902) (-12.751, -7.557, 4.902) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 61 ( 0.222, 16.889, -44.780) ( 0.225, 16.915, -44.775) ( 0.08, 0.15, 0.01)
178: bond ( -1.386, 20.860, -6.064) ( -1.386, 20.885, -6.062) ( 0.00, 0.12, 0.03)
178: angle ( -3.325, -5.687, -18.836) ( -3.322, -5.687, -18.834) ( 0.08, 0.00, 0.01)
178: torsion ( 7.603, -5.139, -19.445) ( 7.603, -5.139, -19.445) ( 0.00, 0.00, 0.00)
178: vdw ( -2.671, 6.856, -0.436) ( -2.671, 6.856, -0.435) ( 0.02, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 62 (-11.163, -22.804, 19.699) (-11.158, -22.782, 19.706) ( 0.04, 0.10, 0.04)
178: bond ( 5.612, -18.339, 8.759) ( 5.614, -18.318, 8.764) ( 0.03, 0.11, 0.05)
178: angle (-10.045, 6.500, 20.018) (-10.042, 6.501, 20.021) ( 0.02, 0.01, 0.02)
178: torsion ( -6.192, -3.697, -3.761) ( -6.192, -3.697, -3.761) ( 0.00, 0.00, 0.00)
178: vdw ( -0.538, -7.268, -5.318) ( -0.538, -7.268, -5.318) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 63 ( -7.929, 12.434, -29.237) ( -7.923, 12.439, -29.213) ( 0.08, 0.04, 0.08)
178: bond ( -8.382, -4.333, -22.492) ( -8.379, -4.333, -22.469) ( 0.04, 0.02, 0.10)
178: angle (-19.664, 13.436, 4.740) (-19.662, 13.440, 4.740) ( 0.01, 0.03, 0.01)
178: torsion ( 2.869, 6.025, -2.232) ( 2.869, 6.025, -2.232) ( 0.00, 0.00, 0.00)
178: vdw ( 17.248, -2.694, -9.253) ( 17.248, -2.694, -9.253) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 64 ( -4.731, -155.892, 91.597) ( -4.731, -155.852, 91.604) ( 0.01, 0.03, 0.01)
178: bond (-17.037, -174.637, 46.452) (-17.036, -174.598, 46.456) ( 0.01, 0.02, 0.01)
178: angle ( -0.653, 3.633, 13.413) ( -0.653, 3.633, 13.415) ( 0.00, 0.01, 0.02)
178: torsion ( 11.026, -0.870, 0.773) ( 11.026, -0.870, 0.773) ( 0.01, 0.00, 0.00)
178: vdw ( 0.985, 17.333, 30.587) ( 0.985, 17.333, 30.588) ( 0.01, 0.00, 0.00)
178: electro ( 0.947, -1.351, 0.372) ( 0.947, -1.351, 0.372) ( 0.00, 0.00, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xck_mh4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xd6_xd6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xd9_xd9.sdf
177: bond (218.773, -102.594, 0.838) (218.799, -102.565, 0.837) ( 0.01, 0.03, 0.06)
177: angle (-68.683, 105.729, 0.647) (-68.676, 105.737, 0.647) ( 0.01, 0.01, 0.02)
177: torsion ( 0.038, 0.040, -3.549) ( 0.038, 0.040, -3.543) ( 0.00, 0.00, 0.17)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw (-20.813, -37.299, 0.127) (-20.813, -37.298, 0.126) ( 0.00, 0.00, 0.00)
177: electro ( -1.019, -1.448, 0.050) ( -1.019, -1.448, 0.050) ( 0.00, 0.00, 0.00)
177: 2 (281.068, -1188.291, -17.634) (281.102, -1188.250, -17.626) ( 0.01, 0.00, 0.04)
177: bond (199.175, -1090.331, -15.615) (199.206, -1090.299, -15.611) ( 0.02, 0.00, 0.02)
177: angle ( 69.460, -67.272, 0.308) ( 69.464, -67.264, 0.307) ( 0.00, 0.01, 0.01)
177: torsion ( -0.023, 0.021, -1.836) ( -0.023, 0.021, -1.832) ( 0.00, 0.00, 0.22)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 15.333, -37.494, -0.530) ( 15.333, -37.493, -0.530) ( 0.00, 0.00, 0.00)
177: electro ( -2.877, 6.785, 0.040) ( -2.877, 6.785, 0.040) ( 0.00, 0.00, 0.00)
177: 3 (-95.225, 97.149, 0.483) (-95.191, 97.186, 0.488) ( 0.04, 0.04, 0.23)
177: bond ( 63.762, 122.448, -0.384) ( 63.785, 122.476, -0.384) ( 0.04, 0.02, 0.01)
177: angle (-186.520, -27.262, 1.747) (-186.510, -27.252, 1.749) ( 0.01, 0.03, 0.10)
177: torsion ( 0.007, -0.009, -0.836) ( 0.007, -0.009, -0.832) ( 0.00, 0.00, 0.27)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 29.633, 0.508, -0.018) ( 29.634, 0.508, -0.018) ( 0.00, 0.00, 0.00)
177: electro ( -2.107, 1.463, -0.026) ( -2.107, 1.463, -0.026) ( 0.00, 0.00, 0.00)
177: 4 ( 94.737, 157.424, -0.489) ( 94.780, 157.473, -0.485) ( 0.05, 0.03, 0.19)
177: bond (-46.361, -63.712, 0.736) (-46.328, -63.677, 0.736) ( 0.07, 0.06, 0.01)
177: angle (123.050, 192.290, -1.188) (123.061, 192.303, -1.188) ( 0.01, 0.01, 0.00)
177: torsion ( -0.003, -0.009, 1.181) ( -0.003, -0.009, 1.185) ( 0.00, 0.00, 0.33)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 22.661, 34.033, -1.182) ( 22.662, 34.034, -1.182) ( 0.00, 0.00, 0.01)
177: electro ( -4.612, -5.178, -0.035) ( -4.612, -5.178, -0.035) ( 0.00, 0.00, 0.00)
177: 5 ( 50.085, 46.745, -5.713) ( 50.097, 46.767, -5.713) ( 0.02, 0.05, 0.01)
177: bond ( 19.816, 34.187, -0.459) ( 19.823, 34.207, -0.459) ( 0.03, 0.06, 0.01)
177: angle ( -3.956, 2.291, 0.156) ( -3.952, 2.292, 0.156) ( 0.08, 0.05, 0.00)
177: torsion ( 0.006, 0.008, 0.847) ( 0.006, 0.008, 0.847) ( 0.00, 0.00, 0.06)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 36.360, 13.815, -6.604) ( 36.362, 13.816, -6.604) ( 0.01, 0.01, 0.00)
177: electro ( -2.141, -3.556, 0.346) ( -2.141, -3.556, 0.346) ( 0.00, 0.00, 0.00)
177: 6 ( 41.005, -127.450, -1.432) ( 41.044, -127.413, -1.426) ( 0.10, 0.03, 0.42)
177: bond ( 11.187, -3.409, -0.560) ( 11.216, -3.383, -0.559) ( 0.26, 0.74, 0.02)
177: angle ( 48.460, -158.897, 1.836) ( 48.470, -158.886, 1.838) ( 0.02, 0.01, 0.12)
177: torsion ( -0.002, -0.007, -2.722) ( -0.002, -0.007, -2.718) ( 0.00, 0.00, 0.13)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw (-21.313, 35.607, 0.035) (-21.313, 35.608, 0.035) ( 0.00, 0.00, 0.00)
177: electro ( 2.674, -0.745, -0.021) ( 2.674, -0.745, -0.021) ( 0.00, 0.00, 0.00)
177: 7 (-172.336, 176.366, 1.808) (-172.289, 176.402, 1.812) ( 0.03, 0.02, 0.22)
177: bond (-39.092, 208.455, 0.645) (-39.056, 208.480, 0.644) ( 0.09, 0.01, 0.05)
177: angle (-117.591, -37.558, -0.021) (-117.580, -37.549, -0.021) ( 0.01, 0.03, 0.00)
177: torsion ( -0.015, -0.016, 1.697) ( -0.015, -0.016, 1.702) ( 0.00, 0.00, 0.27)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xda_jps.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xe2_oes.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xef_ar8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xeg_ci9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xei_ark.sdf
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw (-26.856, 1.037, -0.590) (-26.855, 1.037, -0.590) ( 0.00, 0.02, 0.00)
177: electro ( 11.217, 4.449, 0.077) ( 11.217, 4.449, 0.078) ( 0.00, 0.00, 0.00)
177: 8 (-71.877, 25.255, -1.766) (-71.850, 25.261, -1.766) ( 0.04, 0.02, 0.04)
177: bond (-48.136, 0.639, -0.319) (-48.109, 0.639, -0.319) ( 0.06, 0.01, 0.01)
177: angle ( 0.447, 33.751, 0.218) ( 0.447, 33.755, 0.219) ( 0.00, 0.01, 0.00)
177: torsion ( -0.002, 0.001, 0.249) ( -0.002, 0.001, 0.250) ( 0.00, 0.00, 0.02)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw (-18.882, -13.305, -1.995) (-18.882, -13.304, -1.995) ( 0.00, 0.01, 0.00)
177: electro ( -5.304, 4.169, 0.081) ( -5.304, 4.169, 0.081) ( 0.00, 0.00, 0.00)
177: 9 (107.964, 16.302, 0.120) (107.998, 16.335, 0.125) ( 0.03, 0.21, 0.06)
177: bond (-114.432, -52.818, -1.214) (-114.405, -52.794, -1.215) ( 0.02, 0.05, 0.03)
177: angle (213.876, 81.450, 1.116) (213.883, 81.460, 1.118) ( 0.00, 0.01, 0.23)
177: torsion ( -0.007, 0.012, 0.300) ( -0.007, 0.012, 0.303) ( 0.00, 0.00, 0.09)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 4.635, -6.803, -0.038) ( 4.635, -6.803, -0.038) ( 0.00, 0.00, 0.00)
177: electro ( 3.892, -5.540, -0.044) ( 3.892, -5.540, -0.044) ( 0.00, 0.00, 0.00)
177: 10 (-1232.123, 378.660, 7.823) (-1232.101, 378.688, 7.832) ( 0.00, 0.01, 0.11)
177: bond (-1219.073, 393.320, 6.949) (-1219.052, 393.348, 6.957) ( 0.00, 0.01, 0.11)
177: angle ( 0.014, 0.007, -0.000) ( 0.014, 0.007, -0.000) ( 0.00, 0.00, 0.00)
177: torsion ( 0.013, -0.025, 1.906) ( 0.013, -0.025, 1.907) ( 0.00, 0.00, 0.04)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw (-15.447, -14.655, -1.091) (-15.447, -14.655, -1.091) ( 0.00, 0.00, 0.00)
177: electro ( 2.370, 0.013, 0.059) ( 2.370, 0.013, 0.059) ( 0.00, 0.00, 0.00)
177: 11 (868.110, 416.293, 5.883) (868.142, 416.327, 5.888) ( 0.00, 0.01, 0.09)
177: bond (931.068, 534.771, 7.333) (931.096, 534.801, 7.337) ( 0.00, 0.01, 0.05)
177: angle (-66.254, -120.686, -1.778) (-66.250, -120.682, -1.778) ( 0.01, 0.00, 0.01)
177: torsion ( -0.003, -0.008, 0.240) ( -0.003, -0.008, 0.242) ( 0.00, 0.00, 0.03)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 3.363, 1.247, 0.074) ( 3.363, 1.247, 0.074) ( 0.00, 0.00, 0.00)
177: electro ( -0.064, 0.969, 0.013) ( -0.064, 0.969, 0.013) ( 0.00, 0.00, 0.00)
177: 12 ( 38.119, -4.461, 4.327) ( 38.147, -4.433, 4.353) ( 0.07, 0.64, 0.60)
177: bond ( 43.122, 15.663, 2.939) ( 43.141, 15.682, 2.958) ( 0.04, 0.12, 0.64)
177: angle ( -3.080, -2.207, 0.710) ( -3.071, -2.198, 0.717) ( 0.27, 0.41, 0.47)
177: torsion ( -0.010, -0.019, 0.925) ( -0.010, -0.019, 0.926) ( 0.00, 0.00, 0.04)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -1.869, -18.372, -0.253) ( -1.869, -18.372, -0.253) ( 0.00, 0.00, 0.00)
177: electro ( -0.044, 0.475, 0.006) ( -0.044, 0.475, 0.006) ( 0.00, 0.00, 0.00)
177: 13 ( -3.814, -21.443, -0.726) ( -3.787, -21.414, -0.700) ( 0.71, 0.13, 1.87)
177: bond (-37.132, -0.822, -0.015) (-37.114, -0.803, 0.004) ( 0.05, 1.54, 0.03)
177: angle ( 8.038, -2.248, -1.177) ( 8.046, -2.239, -1.170) ( 0.10, 0.41, 0.57)
177: torsion ( 0.005, 0.002, 0.437) ( 0.005, 0.002, 0.438) ( 0.00, 0.00, 0.02)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 25.611, -18.535, 0.028) ( 25.611, -18.535, 0.028) ( 0.00, 0.00, 0.00)
177: electro ( -0.336, 0.160, 0.000) ( -0.336, 0.160, 0.000) ( 0.00, 0.00, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xej_okd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xg4_xc2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xg5_ec2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xg5_ec5.sdf
178: 65 (-537.893, -18.195, 271.533) (-537.846, -18.192, 271.542) ( 0.01, 0.01, 0.00)
178: bond (-318.057, -51.391, 7.139) (-318.016, -51.389, 7.141) ( 0.01, 0.01, 0.02)
178: angle ( 1.368, -2.834, 40.547) ( 1.369, -2.834, 40.550) ( 0.00, 0.00, 0.01)
178: torsion ( -6.132, 38.351, 2.887) ( -6.132, 38.352, 2.887) ( 0.00, 0.00, 0.00)
178: vdw (-212.980, -2.100, 217.731) (-212.975, -2.101, 217.735) ( 0.00, 0.03, 0.00)
178: electro ( -2.092, -0.220, 3.229) ( -2.092, -0.220, 3.229) ( 0.00, 0.00, 0.00)
178: ok 14 # gradients
178: ok 15 # energy
178:
178: V A L I D A T E G R A D I E N T S
178:
178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
178: ----------------------------------------------------------------------------------------
178: 1 (166.260, -124.810, -60.501) (166.338, -124.744, -60.475) ( 0.05, 0.05, 0.04)
178: bond (-26.883, -147.726, -90.013) (-26.816, -147.672, -89.993) ( 0.25, 0.04, 0.02)
178: angle (190.780, 16.997, 38.464) (190.792, 17.008, 38.468) ( 0.01, 0.06, 0.01)
178: torsion ( 1.643, 5.589, -9.269) ( 1.643, 5.590, -9.267) ( 0.00, 0.01, 0.02)
178: vdw ( 1.136, 0.027, 0.420) ( 1.136, 0.027, 0.420) ( 0.00, 0.00, 0.00)
178: electro ( -0.417, 0.303, -0.103) ( -0.417, 0.303, -0.103) ( 0.00, 0.00, 0.00)
178: 2 (-297.442, 96.061, 13.554) (-297.360, 96.124, 13.580) ( 0.03, 0.07, 0.19)
178: bond (-129.145, 138.142, 49.204) (-129.074, 138.195, 49.224) ( 0.06, 0.04, 0.04)
178: angle (-166.550, -33.495, -45.045) (-166.539, -33.485, -45.042) ( 0.01, 0.03, 0.01)
178: torsion ( -2.365, -6.507, 10.958) ( -2.365, -6.506, 10.961) ( 0.01, 0.01, 0.02)
178: vdw ( 0.160, -1.116, -0.733) ( 0.160, -1.116, -0.733) ( 0.00, 0.00, 0.00)
178: electro ( 0.459, -0.964, -0.830) ( 0.459, -0.964, -0.830) ( 0.00, 0.00, 0.00)
178: 3 ( -9.374, 44.901, 10.754) ( -9.292, 44.960, 10.779) ( 0.88, 0.13, 0.23)
178: bond ( 19.883, -14.941, 1.560) ( 19.953, -14.890, 1.579) ( 0.35, 0.34, 1.26)
178: angle (-34.122, 46.870, 31.364) (-34.110, 46.878, 31.368) ( 0.03, 0.02, 0.01)
178: torsion ( 4.521, 13.586, -22.108) ( 4.521, 13.587, -22.106) ( 0.00, 0.01, 0.01)
178: vdw ( 0.345, -0.614, -0.062) ( 0.345, -0.614, -0.062) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 4 (-124.051, -215.622, -108.163) (-123.960, -215.557, -108.137) ( 0.07, 0.03, 0.02)
178: bond (-57.493, -82.447, -62.641) (-57.414, -82.393, -62.620) ( 0.14, 0.06, 0.03)
178: angle (-65.102, -130.239, -41.819) (-65.090, -130.228, -41.816) ( 0.02, 0.01, 0.01)
178: torsion ( -0.390, -1.566, -3.103) ( -0.390, -1.565, -3.101) ( 0.00, 0.06, 0.06)
178: vdw ( -1.066, -1.370, -0.600) ( -1.066, -1.370, -0.600) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 5 (-96.373, -281.104, -157.053) (-96.286, -281.046, -157.025) ( 0.09, 0.02, 0.02)
178: bond ( 35.164, -188.308, -106.187) ( 35.239, -188.263, -106.166) ( 0.21, 0.02, 0.02)
178: angle (-128.195, -84.691, -69.739) (-128.183, -84.679, -69.735) ( 0.01, 0.01, 0.01)
178: torsion ( -3.475, -11.451, 18.110) ( -3.475, -11.450, 18.112) ( 0.00, 0.01, 0.01)
178: vdw ( 0.841, 0.225, 0.383) ( 0.841, 0.225, 0.383) ( 0.00, 0.00, 0.00)
178: electro ( -0.709, 3.122, 0.381) ( -0.709, 3.122, 0.381) ( 0.00, 0.00, 0.00)
178: 6 (135.392, 231.857, 41.616) (135.485, 231.944, 41.619) ( 0.07, 0.04, 0.01)
178: bond ( 63.298, 98.989, -13.836) ( 63.378, 99.062, -13.837) ( 0.13, 0.07, 0.00)
178: angle ( 70.873, 127.550, 32.227) ( 70.885, 127.563, 32.227) ( 0.02, 0.01, 0.00)
178: torsion ( 0.010, 3.655, 22.816) ( 0.010, 3.656, 22.819) ( 0.00, 0.01, 0.01)
178: vdw ( 1.212, 1.662, 0.409) ( 1.212, 1.662, 0.409) ( 0.00, 0.00, 0.00)
177: 14 ( -5.268, 4.089, -1.753) ( -5.240, 4.116, -1.727) ( 0.55, 0.68, 1.47)
177: bond ( 18.838, -35.431, -0.855) ( 18.857, -35.412, -0.837) ( 0.10, 0.05, 1.61)
177: angle ( -2.977, 9.335, -1.958) ( -2.968, 9.344, -1.951) ( 0.30, 0.09, 0.34)
177: torsion ( -0.005, 0.011, 1.087) ( -0.005, 0.011, 1.088) ( 0.00, 0.00, 0.05)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw (-21.392, 30.685, -0.028) (-21.391, 30.686, -0.028) ( 0.01, 0.00, 0.00)
177: electro ( 0.268, -0.512, 0.001) ( 0.268, -0.512, 0.001) ( 0.00, 0.00, 0.00)
177: 15 (-13.220, 31.091, 0.684) (-13.218, 31.106, 0.684) ( 0.01, 0.05, 0.03)
177: bond ( -0.154, 33.589, 0.740) ( -0.154, 33.604, 0.740) ( 0.00, 0.04, 0.01)
177: angle (-15.890, -0.071, -0.069) (-15.888, -0.071, -0.069) ( 0.01, 0.00, 0.00)
177: torsion ( -0.000, -0.001, 0.039) ( -0.000, -0.001, 0.039) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 1.026, -0.316, 0.002) ( 1.026, -0.316, 0.002) ( 0.00, 0.00, 0.00)
177: electro ( 1.799, -2.110, -0.028) ( 1.799, -2.110, -0.028) ( 0.00, 0.00, 0.00)
177: 16 ( -1.881, -8.801, -0.757) ( -1.878, -8.787, -0.755) ( 0.13, 0.16, 0.15)
177: bond ( -0.134, -8.107, -0.342) ( -0.134, -8.093, -0.342) ( 0.00, 0.17, 0.00)
177: angle ( 2.859, -0.034, -0.321) ( 2.862, -0.034, -0.319) ( 0.09, 0.00, 0.07)
177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -3.279, -0.650, -0.070) ( -3.279, -0.650, -0.070) ( 0.00, 0.00, 0.00)
177: electro ( -1.328, -0.010, -0.024) ( -1.328, -0.010, -0.024) ( 0.00, 0.00, 0.00)
177: 17 ( -4.370, 0.985, 5.557) ( -4.365, 0.988, 5.567) ( 0.11, 0.32, 0.19)
177: bond ( -2.662, 1.728, 4.686) ( -2.659, 1.730, 4.695) ( 0.12, 0.07, 0.21)
177: angle ( 0.322, 0.016, 0.176) ( 0.323, 0.018, 0.177) ( 0.06, 0.00, 0.01)
177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.867, -1.505, 0.633) ( -0.867, -1.504, 0.633) ( 0.00, 0.00, 0.00)
177: electro ( -1.161, 0.746, 0.063) ( -1.161, 0.746, 0.063) ( 0.00, 0.00, 0.00)
177: 18 ( -5.504, 1.672, -8.084) ( -5.499, 1.676, -8.074) ( 0.09, 0.23, 0.12)
177: bond ( -3.864, 3.113, -6.665) ( -3.861, 3.115, -6.656) ( 0.08, 0.06, 0.14)
177: angle ( 0.665, -0.087, -0.428) ( 0.667, -0.086, -0.427) ( 0.13, 0.02, 0.03)
177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -1.126, -2.162, -0.950) ( -1.126, -2.162, -0.950) ( 0.00, 0.00, 0.00)
177: electro ( -1.179, 0.809, -0.041) ( -1.179, 0.809, -0.041) ( 0.00, 0.00, 0.00)
177: 19 ( 2.471, 2.206, -8.584) ( 2.474, 2.208, -8.571) ( 0.15, 0.13, 0.14)
177: bond ( 2.793, 2.223, -8.000) ( 2.794, 2.224, -7.988) ( 0.05, 0.04, 0.15)
177: angle ( -1.138, 0.137, -0.359) ( -1.136, 0.139, -0.359) ( 0.19, 0.03, 0.01)
177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 1.125, -0.749, -0.532) ( 1.125, -0.748, -0.532) ( 0.00, 0.00, 0.00)
177: electro ( -0.309, 0.594, 0.307) ( -0.309, 0.594, 0.307) ( 0.00, 0.00, 0.00)
177: 20 ( 11.893, -3.594, 3.602) ( 11.897, -3.582, 3.605) ( 0.04, 0.34, 0.07)
177: bond ( 3.073, -7.944, 2.047) ( 3.075, -7.932, 2.047) ( 0.06, 0.15, 0.04)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xh5_x37.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xhm_k26.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xhr_c0p.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xi4_aft.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xir_00j.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xj1_xj1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xj2_985.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xj7_gc2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xjx_xjx.sdf
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 7 (123.249, 325.409, -71.352) (123.338, 325.486, -71.347) ( 0.07, 0.02, 0.01)
178: bond (-21.296, 213.826, -37.139) (-21.219, 213.888, -37.137) ( 0.36, 0.03, 0.01)
178: angle (144.375, 118.592, -11.308) (144.387, 118.608, -11.308) ( 0.01, 0.01, 0.01)
178: torsion ( 0.299, -3.704, -22.297) ( 0.299, -3.704, -22.295) ( 0.00, 0.00, 0.01)
178: vdw ( -0.931, -0.274, 0.221) ( -0.931, -0.274, 0.221) ( 0.00, 0.00, 0.00)
178: electro ( 0.801, -3.032, -0.829) ( 0.801, -3.032, -0.829) ( 0.00, 0.00, 0.00)
178: 8 (-173.670, 141.930, 1.489) (-173.590, 142.018, 1.491) ( 0.05, 0.06, 0.11)
178: bond ( 35.279, 170.381, -15.404) ( 35.347, 170.453, -15.405) ( 0.19, 0.04, 0.00)
178: angle (-208.439, -28.829, 7.088) (-208.427, -28.814, 7.087) ( 0.01, 0.05, 0.01)
178: torsion ( 0.235, 0.811, 9.763) ( 0.235, 0.811, 9.766) ( 0.00, 0.00, 0.03)
178: vdw ( -1.182, -0.171, 0.176) ( -1.182, -0.171, 0.176) ( 0.00, 0.00, 0.00)
178: electro ( 0.437, -0.262, -0.133) ( 0.437, -0.262, -0.133) ( 0.00, 0.00, 0.00)
178: 9 (301.704, -104.522, 13.779) (301.791, -104.438, 13.781) ( 0.03, 0.08, 0.01)
178: bond (124.141, -150.653, 6.072) (124.216, -150.583, 6.071) ( 0.06, 0.05, 0.01)
178: angle (177.366, 42.267, -6.026) (177.378, 42.281, -6.026) ( 0.01, 0.03, 0.01)
178: torsion ( 0.582, 1.393, 14.392) ( 0.582, 1.393, 14.396) ( 0.00, 0.00, 0.02)
178: vdw ( -0.014, 1.237, -0.267) ( -0.014, 1.237, -0.267) ( 0.00, 0.00, 0.00)
178: electro ( -0.371, 1.234, -0.393) ( -0.371, 1.234, -0.393) ( 0.00, 0.00, 0.00)
178: 10 ( -9.031, -36.657, -1.954) ( -8.947, -36.577, -1.951) ( 0.93, 0.22, 0.14)
178: bond (-21.325, 13.809, 7.460) (-21.252, 13.878, 7.459) ( 0.34, 0.50, 0.01)
178: angle ( 13.345, -47.372, 23.451) ( 13.357, -47.361, 23.452) ( 0.09, 0.02, 0.00)
178: torsion ( -0.719, -3.690, -33.032) ( -0.719, -3.690, -33.029) ( 0.00, 0.00, 0.01)
178: vdw ( -0.333, 0.596, 0.167) ( -0.333, 0.596, 0.168) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 11 (-336.506, -447.392, 64.729) (-336.459, -447.339, 64.774) ( 0.01, 0.01, 0.07)
178: bond (-120.022, -230.427, 22.445) (-119.988, -230.387, 22.481) ( 0.03, 0.02, 0.16)
178: angle (-216.364, -217.710, 35.994) (-216.351, -217.696, 36.003) ( 0.01, 0.01, 0.02)
178: torsion ( 0.153, 0.539, 5.921) ( 0.153, 0.539, 5.921) ( 0.00, 0.00, 0.01)
178: vdw ( -0.273, 0.205, 0.368) ( -0.273, 0.205, 0.368) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 12 ( 46.356, -46.809, 0.794) ( 46.380, -46.798, 0.794) ( 0.05, 0.02, 0.02)
178: bond ( 11.340, 6.435, -0.602) ( 11.362, 6.442, -0.602) ( 0.19, 0.11, 0.00)
178: angle ( 29.821, -51.986, 6.570) ( 29.823, -51.982, 6.570) ( 0.01, 0.01, 0.01)
178: torsion ( -0.085, -0.362, -5.488) ( -0.085, -0.362, -5.487) ( 0.00, 0.00, 0.02)
178: vdw ( 2.804, -0.728, 0.159) ( 2.804, -0.728, 0.159) ( 0.00, 0.00, 0.00)
178: electro ( 2.476, -0.168, 0.155) ( 2.476, -0.168, 0.155) ( 0.00, 0.00, 0.00)
178: 13 (-43.636, -62.095, 8.066) (-43.618, -62.079, 8.066) ( 0.04, 0.03, 0.01)
178: bond ( 6.870, -6.372, 0.515) ( 6.886, -6.359, 0.515) ( 0.23, 0.21, 0.00)
178: angle (-50.625, -54.068, 9.337) (-50.623, -54.064, 9.337) ( 0.00, 0.01, 0.00)
178: torsion ( -0.046, -0.212, -2.002) ( -0.046, -0.212, -2.002) ( 0.00, 0.00, 0.04)
178: vdw ( 0.398, -0.320, -0.098) ( 0.398, -0.320, -0.098) ( 0.00, 0.00, 0.00)
178: electro ( -0.233, -1.124, 0.314) ( -0.233, -1.124, 0.314) ( 0.00, 0.00, 0.00)
178: 14 (308.284, 404.996, 275.217) (308.332, 405.047, 275.264) ( 0.02, 0.01, 0.02)
178: bond (107.886, 194.366, 137.411) (107.920, 194.406, 137.448) ( 0.03, 0.02, 0.03)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xk3_xk3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xk4_ol2.sdf
178: angle (200.875, 213.264, 133.858) (200.889, 213.276, 133.868) ( 0.01, 0.01, 0.01)
178: torsion ( -0.757, -2.266, 3.729) ( -0.757, -2.265, 3.730) ( 0.00, 0.00, 0.01)
178: vdw ( 0.279, -0.369, 0.219) ( 0.280, -0.369, 0.219) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 15 (-44.147, 39.860, 11.226) (-44.125, 39.868, 11.231) ( 0.05, 0.02, 0.05)
178: bond (-10.739, -4.993, -5.106) (-10.719, -4.989, -5.102) ( 0.19, 0.09, 0.09)
178: angle (-28.282, 44.652, 15.753) (-28.281, 44.655, 15.753) ( 0.01, 0.01, 0.00)
178: torsion ( -0.151, -0.525, 0.829) ( -0.151, -0.525, 0.830) ( 0.00, 0.01, 0.05)
178: vdw ( -2.532, 0.555, -0.056) ( -2.532, 0.555, -0.056) ( 0.00, 0.00, 0.00)
178: electro ( -2.442, 0.172, -0.193) ( -2.442, 0.172, -0.193) ( 0.00, 0.00, 0.00)
178: 16 ( 38.574, 50.678, 41.047) ( 38.592, 50.691, 41.050) ( 0.05, 0.03, 0.01)
178: bond ( -7.428, 5.996, 2.147) ( -7.412, 6.007, 2.149) ( 0.22, 0.18, 0.06)
178: angle ( 46.271, 43.224, 38.774) ( 46.273, 43.226, 38.776) ( 0.00, 0.01, 0.00)
178: torsion ( 0.129, 0.355, -0.548) ( 0.129, 0.355, -0.548) ( 0.00, 0.01, 0.03)
178: vdw ( -0.555, 0.208, -0.096) ( -0.555, 0.208, -0.096) ( 0.00, 0.00, 0.00)
178: electro ( 0.157, 0.896, 0.769) ( 0.157, 0.896, 0.769) ( 0.00, 0.00, 0.00)
178: 17 ( 71.455, 185.399, 120.770) ( 71.462, 185.421, 120.779) ( 0.01, 0.01, 0.01)
178: bond (-22.457, 185.029, 106.355) (-22.456, 185.051, 106.363) ( 0.01, 0.01, 0.01)
178: angle ( 88.062, -0.258, 19.043) ( 88.067, -0.258, 19.043) ( 0.01, 0.00, 0.00)
178: torsion ( 0.626, 1.802, -3.004) ( 0.626, 1.802, -3.003) ( 0.00, 0.01, 0.02)
178: vdw ( -0.029, -0.116, -2.337) ( -0.029, -0.116, -2.337) ( 0.00, 0.00, 0.00)
178: electro ( 5.254, -1.057, 0.713) ( 5.254, -1.057, 0.713) ( 0.00, 0.00, 0.00)
178: 18 (-95.247, -212.706, 45.184) (-95.241, -212.677, 45.186) ( 0.01, 0.01, 0.01)
178: bond ( 9.361, -210.545, 37.181) ( 9.362, -210.516, 37.183) ( 0.01, 0.01, 0.01)
178: angle (-100.474, -5.213, -4.217) (-100.469, -5.213, -4.217) ( 0.01, 0.00, 0.00)
178: torsion ( -0.174, 2.516, 14.287) ( -0.174, 2.516, 14.287) ( 0.00, 0.00, 0.00)
178: vdw ( 1.452, -0.345, -2.215) ( 1.452, -0.345, -2.215) ( 0.02, 0.00, 0.00)
178: electro ( -5.413, 0.881, 0.149) ( -5.413, 0.881, 0.149) ( 0.00, 0.00, 0.00)
178: 19 (-84.920, -114.935, -67.235) (-84.906, -114.922, -67.225) ( 0.02, 0.01, 0.01)
178: bond ( 31.603, -31.324, -25.273) ( 31.614, -31.314, -25.266) ( 0.03, 0.03, 0.03)
178: angle (-117.689, -84.412, -42.640) (-117.686, -84.410, -42.637) ( 0.00, 0.00, 0.01)
178: torsion ( -0.008, 0.089, -0.120) ( -0.008, 0.089, -0.120) ( 0.00, 0.00, 0.00)
178: vdw ( 1.174, 0.712, 0.799) ( 1.174, 0.712, 0.799) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 20 (-48.107, -72.235, -69.589) (-48.093, -72.229, -69.574) ( 0.03, 0.01, 0.02)
178: bond (-37.263, 17.611, -41.184) (-37.252, 17.614, -41.170) ( 0.03, 0.02, 0.03)
178: angle (-10.876, -89.876, -28.612) (-10.874, -89.872, -28.611) ( 0.02, 0.00, 0.01)
178: torsion ( -0.096, -0.011, 0.083) ( -0.096, -0.011, 0.083) ( 0.00, 0.00, 0.00)
178: vdw ( 0.129, 0.040, 0.124) ( 0.129, 0.040, 0.124) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 21 (-41.116, -95.064, -44.322) (-41.105, -95.050, -44.310) ( 0.03, 0.01, 0.03)
178: bond (-30.031, -36.047, 31.516) (-30.023, -36.035, 31.525) ( 0.03, 0.03, 0.03)
178: angle ( -8.296, -60.639, -77.213) ( -8.293, -60.637, -77.210) ( 0.03, 0.00, 0.00)
178: torsion ( 0.117, -0.076, 0.025) ( 0.117, -0.076, 0.025) ( 0.00, 0.00, 0.00)
178: vdw ( -2.906, 1.698, 1.350) ( -2.905, 1.698, 1.350) ( 0.00, 0.00, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xk6_eqh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xk7_30e.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xk8_5r1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xk9_xk9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xkc_4vq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xkd_t3m.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xke_wi2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xkf_bx1.sdf
177: angle ( -4.627, -1.768, 0.098) ( -4.625, -1.767, 0.100) ( 0.05, 0.02, 0.02)
177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 13.975, 6.517, 1.574) ( 13.975, 6.517, 1.574) ( 0.00, 0.00, 0.00)
177: electro ( -0.528, -0.400, -0.116) ( -0.528, -0.400, -0.116) ( 0.00, 0.00, 0.00)
177: 21 ( 8.288, 3.291, 8.967) ( 8.291, 3.298, 8.975) ( 0.05, 0.23, 0.08)
177: bond ( 3.137, 6.237, 6.237) ( 3.139, 6.244, 6.244) ( 0.05, 0.10, 0.10)
177: angle ( -2.271, 0.849, 0.289) ( -2.268, 0.850, 0.291) ( 0.10, 0.10, 0.03)
177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 8.099, -4.775, 2.825) ( 8.099, -4.775, 2.825) ( 0.00, 0.00, 0.00)
177: electro ( -0.678, 0.980, -0.385) ( -0.678, 0.980, -0.385) ( 0.00, 0.00, 0.00)
177: 22 ( -7.209, 8.539, 9.096) ( -7.199, 8.542, 9.103) ( 0.13, 0.03, 0.07)
177: bond ( -7.592, -0.446, 5.750) ( -7.583, -0.446, 5.755) ( 0.12, 0.00, 0.09)
177: angle ( 0.316, -3.141, 0.173) ( 0.317, -3.139, 0.174) ( 0.02, 0.08, 0.02)
177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 0.310, 13.218, 3.611) ( 0.310, 13.218, 3.611) ( 0.00, 0.00, 0.00)
177: electro ( -0.243, -1.091, -0.438) ( -0.243, -1.091, -0.438) ( 0.00, 0.00, 0.00)
177: 23 (-17.717, 21.345, 8.253) (-17.709, 21.354, 8.256) ( 0.04, 0.04, 0.04)
177: bond ( 6.018, 7.206, 3.106) ( 6.023, 7.213, 3.107) ( 0.09, 0.10, 0.04)
177: angle ( 4.963, -4.166, 0.043) ( 4.965, -4.165, 0.045) ( 0.03, 0.03, 0.01)
177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw (-30.269, 18.907, 5.408) (-30.268, 18.907, 5.408) ( 0.00, 0.00, 0.00)
177: electro ( 1.571, -0.601, -0.303) ( 1.571, -0.601, -0.303) ( 0.00, 0.00, 0.00)
177: 24 ( -1.980, 1.683, -7.974) ( -1.977, 1.686, -7.961) ( 0.16, 0.17, 0.16)
177: bond ( -2.499, 1.642, -7.703) ( -2.498, 1.643, -7.690) ( 0.05, 0.03, 0.16)
177: angle ( 0.405, -0.575, -0.255) ( 0.407, -0.573, -0.255) ( 0.08, 0.13, 0.01)
177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.024, 1.037, -0.436) ( -0.024, 1.037, -0.436) ( 0.00, 0.00, 0.00)
177: electro ( 0.138, -0.421, 0.420) ( 0.138, -0.421, 0.420) ( 0.00, 0.00, 0.00)
177: ok 20 # gradients
177: ok 21 # energy
177:
177: V A L I D A T E G R A D I E N T S
177:
177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
177: ----------------------------------------------------------------------------------------
177: 1 (-22.308, -43.542, -24.843) (-22.281, -43.516, -24.816) ( 0.12, 0.06, 0.11)
177: bond (-14.531, -30.893, -8.732) (-14.514, -30.876, -8.714) ( 0.12, 0.06, 0.21)
177: angle ( 2.512, -2.285, -10.607) ( 2.522, -2.276, -10.598) ( 0.37, 0.38, 0.08)
177: torsion ( -2.655, -2.742, -4.981) ( -2.654, -2.742, -4.981) ( 0.01, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -7.525, -7.528, -0.566) ( -7.525, -7.528, -0.566) ( 0.00, 0.00, 0.00)
177: electro ( -0.109, -0.093, 0.043) ( -0.109, -0.093, 0.043) ( 0.00, 0.00, 0.00)
177: 2 (-63.836, 37.192, 9.403) (-63.808, 37.218, 9.429) ( 0.04, 0.07, 0.28)
177: bond (-19.887, 31.641, -3.832) (-19.869, 31.659, -3.814) ( 0.09, 0.06, 0.46)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xkw_p1b.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xm1_ltm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xm8_b4w.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xm9_lwh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xmy_cdk.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xn5_fun.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xne_ash.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xng_a0h.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xnm_wgz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xnn_430.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xno_ed8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xnp_wcx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xo8_ad9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xog_sfb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xp5_4ff.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2xp6_4g2.sdf
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177: torsion ( -4.470, 2.457, 2.254) ( -4.470, 2.457, 2.255) ( 0.00, 0.01, 0.01)
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177: electro ( -0.317, -0.358, 0.084) ( -0.317, -0.358, 0.084) ( 0.00, 0.00, 0.00)
177: 3 ( 24.879, 35.511, -41.054) ( 24.906, 35.538, -41.027) ( 0.11, 0.08, 0.07)
177: bond ( 43.021, -1.284, 21.164) ( 43.039, -1.266, 21.182) ( 0.04, 1.41, 0.09)
177: angle ( -8.872, 26.134, -47.437) ( -8.864, 26.143, -47.429) ( 0.10, 0.03, 0.02)
177: torsion ( -0.191, 2.872, -3.368) ( -0.191, 2.872, -3.368) ( 0.00, 0.01, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
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177: electro ( 0.184, -0.164, 0.131) ( 0.184, -0.164, 0.131) ( 0.00, 0.00, 0.00)
177: 4 ( 2.828, -39.628, 46.776) ( 2.857, -39.600, 46.801) ( 1.00, 0.07, 0.06)
177: bond ( 33.477, -2.989, 17.076) ( 33.496, -2.970, 17.094) ( 0.06, 0.61, 0.11)
177: angle (-26.689, -10.403, 39.611) (-26.679, -10.394, 39.618) ( 0.03, 0.09, 0.02)
177: torsion ( -0.440, -5.890, -14.995) ( -0.440, -5.890, -14.994) ( 0.00, 0.00, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -3.482, -20.368, 5.117) ( -3.482, -20.368, 5.117) ( 0.00, 0.00, 0.00)
177: electro ( -0.038, 0.022, -0.034) ( -0.038, 0.022, -0.034) ( 0.00, 0.00, 0.00)
177: 5 ( 73.049, 5.536, -12.631) ( 73.088, 5.567, -12.622) ( 0.05, 0.57, 0.07)
177: bond ( 36.993, 27.428, -1.146) ( 37.023, 27.450, -1.144) ( 0.08, 0.08, 0.13)
177: angle ( 33.662, -7.390, -34.834) ( 33.670, -7.382, -34.831) ( 0.02, 0.12, 0.01)
177: torsion ( 1.264, 4.163, 20.949) ( 1.264, 4.163, 20.953) ( 0.01, 0.01, 0.02)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 1.115, -19.347, 2.757) ( 1.116, -19.347, 2.757) ( 0.05, 0.00, 0.00)
177: electro ( 0.015, 0.682, -0.357) ( 0.015, 0.682, -0.357) ( 0.00, 0.00, 0.00)
177: 6 (-77.127, -1.074, 3.759) (-77.090, -1.042, 3.766) ( 0.05, 2.99, 0.21)
177: bond (-78.710, 18.207, -6.480) (-78.680, 18.229, -6.479) ( 0.04, 0.12, 0.02)
177: angle ( -4.204, 3.671, 5.342) ( -4.197, 3.680, 5.343) ( 0.17, 0.25, 0.03)
177: torsion ( -0.397, -2.218, -2.463) ( -0.397, -2.218, -2.458) ( 0.00, 0.01, 0.20)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 6.356, -21.178, 7.702) ( 6.356, -21.178, 7.702) ( 0.00, 0.00, 0.00)
177: electro ( -0.173, 0.445, -0.341) ( -0.173, 0.445, -0.341) ( 0.00, 0.00, 0.00)
177: 7 ( 49.490, -26.176, -7.776) ( 49.518, -26.148, -7.751) ( 0.06, 0.11, 0.33)
177: bond ( 18.673, 16.713, 0.892) ( 18.691, 16.732, 0.910) ( 0.10, 0.11, 1.63)
177: angle ( 26.683, -27.526, -4.329) ( 26.692, -27.516, -4.322) ( 0.03, 0.03, 0.15)
177: torsion ( 0.886, -2.319, -10.236) ( 0.886, -2.319, -10.235) ( 0.01, 0.00, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 3.288, -13.122, 6.005) ( 3.289, -13.121, 6.005) ( 0.01, 0.00, 0.00)
177: electro ( -0.039, 0.078, -0.109) ( -0.039, 0.078, -0.109) ( 0.00, 0.00, 0.00)
177: 8 (-35.192, 12.822, 53.744) (-35.165, 12.849, 53.771) ( 0.08, 0.22, 0.05)
177: bond (-20.989, 9.111, -28.842) (-20.972, 9.128, -28.824) ( 0.08, 0.19, 0.06)
177: angle (-25.736, 17.614, 80.518) (-25.726, 17.623, 80.527) ( 0.04, 0.05, 0.01)
177: torsion ( -2.011, -0.575, 3.948) ( -2.011, -0.575, 3.948) ( 0.01, 0.02, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
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177: vdw ( 13.550, -13.548, -1.907) ( 13.551, -13.547, -1.907) ( 0.00, 0.00, 0.01)
177: electro ( -0.006, 0.221, 0.027) ( -0.006, 0.221, 0.027) ( 0.00, 0.00, 0.00)
177: 9 ( 9.873, 27.136, -47.477) ( 9.901, 27.163, -47.450) ( 0.29, 0.10, 0.06)
177: bond (-30.658, 30.523, -29.944) (-30.639, 30.540, -29.927) ( 0.06, 0.06, 0.06)
177: angle ( 25.853, 9.550, -23.593) ( 25.863, 9.560, -23.584) ( 0.04, 0.10, 0.04)
177: torsion ( -0.469, -3.044, -4.166) ( -0.469, -3.044, -4.166) ( 0.01, 0.01, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 15.131, -10.099, 10.271) ( 15.132, -10.099, 10.271) ( 0.00, 0.00, 0.00)
177: electro ( 0.016, 0.206, -0.044) ( 0.016, 0.206, -0.044) ( 0.00, 0.00, 0.00)
177: 10 ( 28.019, -40.005, 31.486) ( 28.044, -39.978, 31.512) ( 0.09, 0.07, 0.09)
177: bond ( 34.324, 10.400, 10.514) ( 34.340, 10.419, 10.532) ( 0.05, 0.18, 0.18)
177: angle (-23.006, -37.357, 30.359) (-22.997, -37.349, 30.367) ( 0.04, 0.02, 0.03)
177: torsion ( 0.490, -3.580, -3.486) ( 0.490, -3.580, -3.486) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 16.479, -9.577, -5.866) ( 16.479, -9.577, -5.866) ( 0.00, 0.00, 0.00)
177: electro ( -0.268, 0.108, -0.035) ( -0.268, 0.108, -0.035) ( 0.00, 0.00, 0.00)
177: 11 ( 42.944, -3.551, 3.573) ( 42.971, -3.526, 3.600) ( 0.06, 0.72, 0.75)
177: bond (-22.879, -5.120, -14.558) (-22.860, -5.103, -14.539) ( 0.08, 0.33, 0.13)
177: angle ( 61.432, 15.137, 19.736) ( 61.441, 15.145, 19.744) ( 0.01, 0.06, 0.04)
177: torsion ( -0.381, 1.027, 1.544) ( -0.381, 1.027, 1.544) ( 0.00, 0.01, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 4.982, -14.918, -3.077) ( 4.982, -14.917, -3.077) ( 0.01, 0.00, 0.00)
177: electro ( -0.210, 0.322, -0.072) ( -0.210, 0.322, -0.072) ( 0.00, 0.00, 0.00)
177: 12 (-30.929, -4.215, -23.764) (-30.903, -4.185, -23.738) ( 0.09, 0.70, 0.11)
177: bond (-66.490, 82.822, 23.511) (-66.473, 82.841, 23.529) ( 0.03, 0.02, 0.08)
177: angle ( 28.483, -89.468, -54.042) ( 28.492, -89.458, -54.035) ( 0.03, 0.01, 0.01)
177: torsion ( 1.674, 3.980, 1.439) ( 1.674, 3.980, 1.439) ( 0.00, 0.00, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 5.582, -1.625, 5.322) ( 5.582, -1.625, 5.322) ( 0.00, 0.01, 0.00)
177: electro ( -0.178, 0.077, 0.006) ( -0.178, 0.077, 0.006) ( 0.00, 0.00, 0.00)
177: 13 (-14.876, 12.813, 29.139) (-14.849, 12.841, 29.164) ( 0.19, 0.21, 0.09)
177: bond ( 64.127, -112.790, 27.092) ( 64.145, -112.772, 27.110) ( 0.03, 0.02, 0.07)
177: angle (-82.099, 120.864, 8.835) (-82.090, 120.873, 8.842) ( 0.01, 0.01, 0.08)
177: torsion ( -0.625, 3.574, -2.102) ( -0.625, 3.574, -2.101) ( 0.01, 0.01, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 3.773, 1.285, -4.822) ( 3.773, 1.285, -4.822) ( 0.00, 0.01, 0.00)
177: electro ( -0.051, -0.120, 0.136) ( -0.051, -0.120, 0.136) ( 0.00, 0.00, 0.00)
177: 14 ( 2.250, -33.695, 6.772) ( 2.278, -33.668, 6.798) ( 1.21, 0.08, 0.39)
177: bond (-77.710, 60.285, -35.054) (-77.692, 60.303, -35.036) ( 0.02, 0.03, 0.05)
177: angle ( 75.670, -103.322, 38.094) ( 75.679, -103.314, 38.101) ( 0.01, 0.01, 0.02)
177: torsion ( 1.249, -0.162, 1.416) ( 1.249, -0.161, 1.417) ( 0.01, 0.00, 0.02)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 3.027, 9.584, 2.523) ( 3.027, 9.584, 2.523) ( 0.00, 0.00, 0.01)
177: electro ( 0.015, -0.080, -0.207) ( 0.015, -0.080, -0.207) ( 0.00, 0.00, 0.00)
177: 15 (-39.902, 19.803, -0.379) (-39.875, 19.830, -0.353) ( 0.07, 0.14, 0.99)
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177: torsion ( -1.503, 1.058, -0.774) ( -1.503, 1.059, -0.774) ( 0.01, 0.01, 0.02)
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177: bond ( -1.351, 47.387, -25.784) ( -1.333, 47.405, -25.766) ( 1.36, 0.04, 0.07)
177: angle ( 33.555, -81.751, 34.045) ( 33.564, -81.742, 34.052) ( 0.03, 0.01, 0.02)
177: torsion ( 1.197, -0.589, 7.374) ( 1.197, -0.589, 7.374) ( 0.00, 0.01, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -1.709, -0.821, -0.520) ( -1.709, -0.821, -0.520) ( 0.01, 0.01, 0.00)
177: electro ( 0.038, 0.221, 0.046) ( 0.038, 0.221, 0.046) ( 0.00, 0.00, 0.00)
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177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
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177: electro ( -0.201, -0.121, 0.021) ( -0.201, -0.121, 0.021) ( 0.00, 0.00, 0.00)
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177: bond ( 0.939, 25.907, 0.494) ( 0.957, 25.925, 0.513) ( 1.75, 0.07, 0.92)
177: angle (-36.770, 12.993, 13.369) (-36.762, 13.000, 13.376) ( 0.02, 0.06, 0.06)
177: torsion ( 2.724, 0.710, 3.961) ( 2.724, 0.711, 3.961) ( 0.00, 0.01, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.234, 13.366, -2.363) ( -0.233, 13.367, -2.363) ( 0.01, 0.00, 0.00)
177: electro ( 0.180, -0.440, 0.075) ( 0.180, -0.440, 0.075) ( 0.00, 0.00, 0.00)
177: 19 ( 37.987, 7.123, 15.649) ( 38.014, 7.150, 15.676) ( 0.07, 0.38, 0.17)
177: bond ( -0.323, 9.038, 1.714) ( -0.305, 9.056, 1.733) ( 0.60, 0.21, 1.08)
177: angle ( 26.612, -1.957, 20.358) ( 26.620, -1.949, 20.366) ( 0.03, 0.41, 0.04)
177: torsion ( 1.649, -0.902, -3.804) ( 1.649, -0.902, -3.804) ( 0.00, 0.02, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 10.597, 0.994, -2.622) ( 10.597, 0.994, -2.622) ( 0.00, 0.02, 0.00)
177: electro ( -0.547, -0.050, 0.004) ( -0.547, -0.050, 0.004) ( 0.00, 0.00, 0.00)
177: 20 (-10.381, 15.215, -40.486) (-10.354, 15.243, -40.459) ( 0.26, 0.18, 0.07)
177: bond ( 10.285, -8.664, 4.027) ( 10.303, -8.645, 4.045) ( 0.18, 0.21, 0.45)
177: angle ( 0.393, 19.206, -30.998) ( 0.400, 19.214, -30.989) ( 0.30, 0.04, 0.03)
177: torsion ( -3.530, -0.913, 0.087) ( -3.530, -0.913, 0.087) ( 0.00, 0.02, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw (-17.801, 5.682, -13.790) (-17.800, 5.683, -13.790) ( 0.00, 0.01, 0.00)
177: electro ( 0.272, -0.096, 0.188) ( 0.272, -0.096, 0.188) ( 0.00, 0.00, 0.00)
177: 21 ( 50.906, -23.098, -16.714) ( 50.934, -23.072, -16.686) ( 0.06, 0.11, 0.17)
177: bond (114.995, -1.709, -14.139) (115.014, -1.693, -14.122) ( 0.02, 0.96, 0.12)
177: angle (-67.309, -23.081, -4.995) (-67.299, -23.072, -4.984) ( 0.01, 0.04, 0.20)
179: ok 1 # energy
179: ----------------------------------------------------------------------------------------
179:
179: VALIDATE GRADIENTS :
179:
179:
179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
179: ----------------------------------------------------------------------------------------
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y1w_849.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y1x_845.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y2b_mhi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y2f_yi1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y2v_me2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y37_a54.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y3i_la8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y41_ipm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y5f_xwg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y5g_fjd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y5h_y5h.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y5k_ycu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y5l_ro8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y60_m8f.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y66_n04.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y67_n21.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y68_t04.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y6c_tqi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y6d_tqj.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y6f_m9f.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y76_cb7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y77_cb8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y7x_mza.sdf
177: torsion ( -2.620, -2.152, 2.914) ( -2.620, -2.152, 2.915) ( 0.01, 0.02, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 5.715, 3.885, -0.499) ( 5.715, 3.886, -0.499) ( 0.00, 0.00, 0.00)
177: electro ( 0.125, -0.041, 0.005) ( 0.125, -0.041, 0.005) ( 0.00, 0.00, 0.00)
177: 22 (-16.148, 23.784, 55.343) (-16.122, 23.811, 55.371) ( 0.17, 0.11, 0.05)
177: bond ( 5.914, -13.650, -25.328) ( 5.932, -13.632, -25.309) ( 0.31, 0.13, 0.07)
177: angle (-16.459, 16.679, 60.398) (-16.451, 16.687, 60.406) ( 0.05, 0.05, 0.01)
177: torsion ( 0.827, -1.949, 1.055) ( 0.827, -1.949, 1.055) ( 0.02, 0.01, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -6.533, 22.878, 19.525) ( -6.533, 22.879, 19.525) ( 0.01, 0.00, 0.00)
177: electro ( 0.103, -0.174, -0.307) ( 0.103, -0.174, -0.307) ( 0.00, 0.00, 0.00)
177: 23 ( 1.239, 24.267, -60.315) ( 1.266, 24.294, -60.288) ( 2.16, 0.11, 0.04)
177: bond (-32.251, -19.993, 7.102) (-32.234, -19.975, 7.120) ( 0.06, 0.09, 0.26)
177: angle ( 42.431, 23.788, -56.689) ( 42.440, 23.797, -56.680) ( 0.02, 0.04, 0.01)
177: torsion ( -0.297, 6.929, -1.857) ( -0.297, 6.929, -1.856) ( 0.00, 0.00, 0.02)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -8.931, 13.671, -9.129) ( -8.931, 13.672, -9.129) ( 0.00, 0.00, 0.00)
177: electro ( 0.288, -0.129, 0.257) ( 0.288, -0.129, 0.257) ( 0.00, 0.00, 0.00)
177: 24 (-42.391, 41.088, 4.587) (-42.363, 41.115, 4.614) ( 0.07, 0.07, 0.57)
177: bond ( 38.562, -24.577, -11.848) ( 38.580, -24.559, -11.830) ( 0.05, 0.08, 0.15)
177: angle (-65.211, 51.416, 37.818) (-65.202, 51.425, 37.826) ( 0.01, 0.02, 0.02)
177: torsion ( -4.487, 2.988, 1.987) ( -4.486, 2.988, 1.988) ( 0.00, 0.00, 0.02)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw (-11.129, 11.373, -23.582) (-11.129, 11.373, -23.581) ( 0.01, 0.00, 0.00)
177: electro ( -0.126, -0.112, 0.211) ( -0.126, -0.112, 0.211) ( 0.00, 0.00, 0.00)
177: 25 (-28.101, -61.144, -25.772) (-28.073, -61.115, -25.745) ( 0.10, 0.05, 0.10)
177: bond (-98.484, -40.750, 51.097) (-98.467, -40.731, 51.115) ( 0.02, 0.05, 0.04)
177: angle ( 73.204, -34.175, -58.194) ( 73.213, -34.166, -58.186) ( 0.01, 0.03, 0.01)
177: torsion ( 2.203, -2.710, -10.758) ( 2.203, -2.710, -10.758) ( 0.01, 0.01, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -4.869, 16.592, -7.909) ( -4.869, 16.592, -7.909) ( 0.01, 0.00, 0.00)
177: electro ( -0.154, -0.101, -0.008) ( -0.154, -0.101, -0.008) ( 0.00, 0.00, 0.00)
177: 26 ( 35.161, -13.615, -7.818) ( 35.190, -13.587, -7.791) ( 0.08, 0.21, 0.34)
177: bond (103.369, 5.170, -50.791) (103.386, 5.189, -50.773) ( 0.02, 0.35, 0.04)
177: angle (-63.196, -26.589, 42.786) (-63.185, -26.580, 42.794) ( 0.02, 0.03, 0.02)
177: torsion ( -1.603, -0.711, 1.139) ( -1.603, -0.710, 1.140) ( 0.01, 0.03, 0.08)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -3.485, 8.521, -0.920) ( -3.485, 8.521, -0.920) ( 0.01, 0.00, 0.00)
177: electro ( 0.076, -0.007, -0.032) ( 0.076, -0.007, -0.032) ( 0.00, 0.00, 0.00)
177: 27 (-14.837, 26.774, 43.062) (-14.810, 26.801, 43.089) ( 0.18, 0.10, 0.06)
177: bond ( 4.117, -17.524, -19.432) ( 4.135, -17.505, -19.413) ( 0.44, 0.11, 0.10)
177: angle (-13.628, 41.763, 43.917) (-13.620, 41.771, 43.925) ( 0.06, 0.02, 0.02)
177: torsion ( -0.358, -1.930, 0.806) ( -0.357, -1.930, 0.806) ( 0.01, 0.01, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -5.096, 4.534, 18.317) ( -5.096, 4.534, 18.318) ( 0.01, 0.01, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y7z_c0z.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y81_931.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y88_2er.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2y91_98j.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yac_937.sdf
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 22 ( 48.033, 132.616, -33.392) ( 48.055, 132.620, -33.383) ( 0.05, 0.00, 0.03)
178: bond ( 52.153, 0.195, -26.552) ( 52.176, 0.195, -26.546) ( 0.04, 0.01, 0.02)
178: angle ( -4.570, 133.610, -8.002) ( -4.569, 133.613, -7.999) ( 0.02, 0.00, 0.03)
178: torsion ( -0.007, 0.002, -0.014) ( -0.007, 0.002, -0.014) ( 0.00, 0.00, 0.00)
178: vdw ( 0.456, -1.191, 1.177) ( 0.456, -1.191, 1.177) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 23 ( 67.190, 61.826, 20.295) ( 67.195, 61.834, 20.318) ( 0.01, 0.01, 0.11)
178: bond ( 10.644, 23.335, 49.973) ( 10.645, 23.340, 49.996) ( 0.01, 0.02, 0.04)
178: angle ( 56.121, 38.461, -29.908) ( 56.125, 38.464, -29.907) ( 0.01, 0.01, 0.00)
178: torsion ( -0.016, 0.008, -0.000) ( -0.016, 0.008, -0.000) ( 0.00, 0.00, 0.00)
178: vdw ( 0.441, 0.023, 0.229) ( 0.442, 0.023, 0.229) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 24 ( 96.003, 97.427, -55.295) ( 96.013, 97.441, -55.284) ( 0.01, 0.02, 0.02)
178: bond (-24.478, 34.857, -28.158) (-24.471, 34.870, -28.149) ( 0.03, 0.04, 0.03)
178: angle (121.516, 63.126, -27.444) (121.519, 63.128, -27.442) ( 0.00, 0.00, 0.01)
178: torsion ( -0.027, 0.017, 0.045) ( -0.027, 0.017, 0.045) ( 0.00, 0.00, 0.00)
178: vdw ( -1.008, -0.574, 0.262) ( -1.008, -0.574, 0.262) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: ok 16 # gradients
178: ok 17 # energy
178:
178: V A L I D A T E G R A D I E N T S
178:
178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
178: ----------------------------------------------------------------------------------------
178: 1 (763.591, 211.175, -129.938) (763.686, 211.256, -129.900) ( 0.01, 0.04, 0.03)
178: bond (760.485, 208.396, -131.774) (760.571, 208.466, -131.744) ( 0.01, 0.03, 0.02)
178: angle ( -0.453, 0.202, -0.114) ( -0.445, 0.212, -0.107) ( 0.38, 0.20, 0.07)
178: torsion ( -0.043, 0.042, 0.071) ( -0.042, 0.043, 0.072) ( 0.00, 0.00, 0.01)
178: vdw ( 3.603, 2.535, 1.878) ( 3.603, 2.535, 1.878) ( 0.00, 0.01, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 2 ( -0.090, 681.819, -423.091) ( 0.000, 681.921, -423.070) ( 0.82, 0.01, 0.01)
178: bond ( -0.078, 677.006, -423.243) ( 0.000, 677.098, -423.228) ( 0.61, 0.01, 0.00)
178: angle ( -0.011, 0.072, -0.295) ( 0.000, 0.082, -0.291) ( 0.01, 0.07, 0.12)
178: torsion ( -0.001, -0.016, -0.052) ( -0.000, -0.015, -0.050) ( 0.00, 0.00, 0.01)
178: vdw ( -0.000, 4.757, 0.499) ( 0.000, 4.757, 0.499) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 3 ( -0.090, -682.022, -423.091) ( 0.000, -681.921, -423.070) ( 0.82, 0.01, 0.01)
178: bond ( -0.078, -677.189, -423.243) ( 0.000, -677.098, -423.228) ( 0.61, 0.01, 0.00)
178: angle ( -0.011, -0.091, -0.295) ( 0.000, -0.082, -0.291) ( 0.01, 0.09, 0.12)
178: torsion ( -0.001, 0.015, -0.052) ( 0.000, 0.015, -0.050) ( 0.00, 0.00, 0.01)
178: vdw ( -0.000, -4.757, 0.499) ( -0.000, -4.757, 0.499) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 4 (763.591, -211.337, -129.938) (763.686, -211.256, -129.900) ( 0.01, 0.04, 0.03)
178: bond (760.485, -208.536, -131.774) (760.571, -208.466, -131.744) ( 0.01, 0.03, 0.02)
178: angle ( -0.453, -0.222, -0.114) ( -0.445, -0.212, -0.107) ( 0.38, 0.22, 0.07)
178: torsion ( -0.043, -0.044, 0.071) ( -0.042, -0.043, 0.072) ( 0.00, 0.00, 0.01)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yak_osv.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yb9_ha0.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ybs_s2g.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ybt_dw0.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ybu_cx9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yc3_mw5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yca_zm3.sdf
172/229 Test #64: test_lssr_2 ...................... Passed 13.60 sec
test 180
Start 180: test_ffmmff94_2
180: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "2"
180: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
180: Environment variables:
180: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
180: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
180: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ycf_ycf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ycm_30a.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ycn_p61.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ycq_upx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ycr_hcw.sdf
180: # Testing MMFF94 Force Field...
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ycs_nxp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yct_9po.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yct_pli.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ycw_cau.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ycz_i32.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ydf_io3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ydi_ydi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ydj_ydj.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ydk_ydk.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ydm_slc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ydu_79w.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ydv_nec.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ydw_wsh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ye9_2d4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yek_eam.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yfe_yfe.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yfj_1it.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yfl_dc4.sdf
177: electro ( 0.128, -0.069, -0.547) ( 0.128, -0.069, -0.547) ( 0.00, 0.00, 0.00)
177: 28 ( 8.497, -0.257, -5.188) ( 8.512, -0.251, -5.172) ( 0.18, 0.15, 0.31)
177: bond ( 14.780, 7.587, 0.109) ( 14.794, 7.591, 0.120) ( 0.09, 0.05, 0.12)
177: angle ( -1.698, 5.503, -0.586) ( -1.696, 5.505, -0.581) ( 0.07, 0.03, 0.28)
177: torsion ( 3.366, -7.648, -0.412) ( 3.366, -7.648, -0.412) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -9.291, -7.560, -4.551) ( -9.291, -7.560, -4.551) ( 0.00, 0.00, 0.00)
177: electro ( 1.340, 1.861, 0.252) ( 1.340, 1.861, 0.252) ( 0.00, 0.00, 0.00)
177: 29 ( 1.135, 9.164, 22.858) ( 1.139, 9.169, 22.870) ( 0.29, 0.05, 0.05)
177: bond ( -5.112, 12.768, 26.865) ( -5.112, 12.770, 26.876) ( 0.01, 0.02, 0.04)
177: angle ( -1.676, -6.965, 2.989) ( -1.674, -6.963, 2.990) ( 0.14, 0.03, 0.02)
177: torsion ( 5.386, 0.895, 0.599) ( 5.386, 0.895, 0.599) ( 0.00, 0.01, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 2.489, 2.748, -7.812) ( 2.489, 2.748, -7.812) ( 0.01, 0.01, 0.00)
177: electro ( 0.049, -0.281, 0.216) ( 0.049, -0.281, 0.216) ( 0.00, 0.00, 0.00)
177: 30 ( 6.513, -5.402, -14.742) ( 6.517, -5.398, -14.729) ( 0.06, 0.07, 0.09)
177: bond ( 2.161, -3.150, -10.451) ( 2.161, -3.149, -10.438) ( 0.03, 0.04, 0.12)
177: angle ( -5.037, 5.760, -2.781) ( -5.035, 5.763, -2.781) ( 0.05, 0.04, 0.01)
177: torsion ( -3.391, 1.961, -1.294) ( -3.391, 1.961, -1.294) ( 0.00, 0.01, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 12.958, -10.001, -0.088) ( 12.958, -10.000, -0.088) ( 0.01, 0.00, 0.00)
177: electro ( -0.177, 0.028, -0.128) ( -0.177, 0.028, -0.128) ( 0.00, 0.00, 0.00)
177: 31 ( -1.275, 8.846, 19.336) ( -1.272, 8.850, 19.349) ( 0.27, 0.05, 0.07)
177: bond ( -5.210, 9.256, 28.211) ( -5.210, 9.257, 28.223) ( 0.01, 0.02, 0.04)
177: angle ( -2.481, 7.776, -3.009) ( -2.479, 7.778, -3.009) ( 0.10, 0.03, 0.01)
177: torsion ( 3.362, 4.451, -0.839) ( 3.362, 4.451, -0.839) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 3.174, -12.636, -4.980) ( 3.174, -12.636, -4.979) ( 0.01, 0.00, 0.00)
177: electro ( -0.120, -0.000, -0.047) ( -0.120, -0.000, -0.047) ( 0.00, 0.00, 0.00)
177: 32 ( 14.674, 13.014, 6.241) ( 14.677, 13.019, 6.252) ( 0.02, 0.04, 0.19)
177: bond ( -2.053, 4.526, 9.293) ( -2.053, 4.528, 9.304) ( 0.03, 0.06, 0.12)
177: angle ( 8.651, 6.694, -1.351) ( 8.653, 6.696, -1.350) ( 0.03, 0.03, 0.04)
177: torsion ( 6.608, 2.848, 0.072) ( 6.609, 2.848, 0.072) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.573, -1.248, -1.048) ( -0.573, -1.248, -1.048) ( 0.00, 0.00, 0.00)
177: electro ( 2.041, 0.195, -0.725) ( 2.041, 0.195, -0.725) ( 0.00, 0.00, 0.00)
177: 33 ( 18.911, -3.943, 2.356) ( 18.918, -3.940, 2.365) ( 0.04, 0.07, 0.38)
177: bond ( 10.734, -2.576, 12.310) ( 10.740, -2.575, 12.317) ( 0.06, 0.02, 0.06)
177: angle ( 11.242, -4.178, -10.677) ( 11.243, -4.176, -10.676) ( 0.01, 0.06, 0.01)
177: torsion ( -1.546, 0.545, 1.461) ( -1.546, 0.545, 1.461) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -1.573, 2.028, -1.039) ( -1.573, 2.028, -1.039) ( 0.00, 0.00, 0.00)
177: electro ( 0.054, 0.239, 0.301) ( 0.054, 0.239, 0.301) ( 0.00, 0.00, 0.00)
177: 34 ( 17.221, -5.670, -5.070) ( 17.226, -5.666, -5.060) ( 0.03, 0.08, 0.20)
177: bond ( 6.265, -5.629, -11.470) ( 6.267, -5.627, -11.461) ( 0.04, 0.04, 0.08)
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61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yig_5el.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yiq_yiq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2yir_yir.sdf
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178: vdw ( 3.603, -2.535, 1.878) ( 3.603, -2.535, 1.878) ( 0.00, 0.01, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 5 (-341.903, 475.989, -552.554) (-341.837, 476.081, -552.499) ( 0.02, 0.02, 0.01)
178: bond (-337.801, 473.237, -551.537) (-337.743, 473.318, -551.490) ( 0.02, 0.02, 0.01)
178: angle ( -0.043, 0.489, 0.094) ( -0.035, 0.499, 0.101) ( 0.03, 0.50, 0.06)
178: torsion ( 0.040, 0.033, -0.048) ( 0.041, 0.034, -0.046) ( 0.00, 0.00, 0.01)
178: vdw ( -4.099, 2.230, -1.064) ( -4.099, 2.230, -1.064) ( 0.00, 0.01, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 6 (-341.903, -476.173, -552.554) (-341.837, -476.081, -552.499) ( 0.02, 0.02, 0.01)
178: bond (-337.801, -473.399, -551.537) (-337.743, -473.318, -551.490) ( 0.02, 0.02, 0.01)
178: angle ( -0.043, -0.509, 0.094) ( -0.035, -0.499, 0.101) ( 0.03, 0.52, 0.06)
178: torsion ( 0.040, -0.034, -0.048) ( 0.041, -0.034, -0.046) ( 0.00, 0.00, 0.01)
178: vdw ( -4.099, -2.230, -1.064) ( -4.099, -2.230, -1.064) ( 0.00, 0.01, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 7 (-763.780, 211.175, -129.938) (-763.686, 211.256, -129.900) ( 0.01, 0.04, 0.03)
178: bond (-760.656, 208.396, -131.774) (-760.571, 208.466, -131.744) ( 0.01, 0.03, 0.02)
178: angle ( 0.436, 0.202, -0.114) ( 0.445, 0.212, -0.107) ( 0.37, 0.20, 0.07)
178: torsion ( 0.042, 0.042, 0.071) ( 0.042, 0.043, 0.072) ( 0.00, 0.00, 0.01)
178: vdw ( -3.603, 2.535, 1.878) ( -3.603, 2.535, 1.878) ( 0.00, 0.01, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 8 (-763.780, -211.337, -129.938) (-763.686, -211.256, -129.900) ( 0.01, 0.04, 0.03)
178: bond (-760.656, -208.536, -131.774) (-760.571, -208.466, -131.744) ( 0.01, 0.03, 0.02)
178: angle ( 0.436, -0.222, -0.114) ( 0.445, -0.212, -0.107) ( 0.37, 0.22, 0.07)
178: torsion ( 0.042, -0.044, 0.071) ( 0.042, -0.043, 0.072) ( 0.00, 0.00, 0.01)
178: vdw ( -3.603, -2.535, 1.878) ( -3.603, -2.535, 1.878) ( 0.00, 0.01, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 9 (475.989, 552.444, 341.770) (476.081, 552.499, 341.837) ( 0.02, 0.01, 0.02)
178: bond (473.237, 551.443, 337.686) (473.318, 551.490, 337.743) ( 0.02, 0.01, 0.02)
178: angle ( 0.489, -0.107, 0.027) ( 0.499, -0.101, 0.035) ( 0.50, 0.07, 0.02)
178: torsion ( 0.033, 0.045, -0.041) ( 0.034, 0.046, -0.041) ( 0.00, 0.01, 0.00)
178: vdw ( 2.230, 1.064, 4.099) ( 2.230, 1.064, 4.099) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 10 (129.863, 763.591, 211.175) (129.900, 763.686, 211.256) ( 0.03, 0.01, 0.04)
178: bond (131.714, 760.485, 208.396) (131.744, 760.571, 208.466) ( 0.02, 0.01, 0.03)
178: angle ( 0.101, -0.453, 0.202) ( 0.107, -0.445, 0.212) ( 0.06, 0.38, 0.20)
178: torsion ( -0.074, -0.043, 0.042) ( -0.072, -0.042, 0.043) ( 0.01, 0.00, 0.00)
178: vdw ( -1.879, 3.603, 2.535) ( -1.878, 3.603, 2.535) ( 0.00, 0.00, 0.01)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 11 (129.863, -763.780, 211.175) (129.900, -763.686, 211.256) ( 0.03, 0.01, 0.04)
178: bond (131.714, -760.656, 208.396) (131.744, -760.571, 208.466) ( 0.02, 0.01, 0.03)
178: angle ( 0.101, 0.436, 0.202) ( 0.107, 0.445, 0.212) ( 0.06, 0.37, 0.20)
178: torsion ( -0.074, 0.042, 0.042) ( -0.072, 0.042, 0.043) ( 0.01, 0.00, 0.00)
178: vdw ( -1.879, -3.603, 2.535) ( -1.878, -3.603, 2.535) ( 0.00, 0.00, 0.01)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 12 (475.989, -552.554, 341.770) (476.081, -552.499, 341.837) ( 0.02, 0.01, 0.02)
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177: angle ( 19.085, -3.007, 11.912) ( 19.087, -3.005, 11.913) ( 0.01, 0.07, 0.01)
177: torsion ( 3.429, -0.923, 2.328) ( 3.429, -0.923, 2.328) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw (-11.595, 4.208, -8.007) (-11.595, 4.208, -8.007) ( 0.00, 0.00, 0.00)
177: electro ( 0.037, -0.319, 0.167) ( 0.037, -0.319, 0.167) ( 0.00, 0.00, 0.00)
177: 35 ( -0.153, 2.884, 15.147) ( -0.149, 2.888, 15.159) ( 0.06, 0.12, 0.08)
177: bond ( -5.651, 5.533, 15.742) ( -5.650, 5.534, 15.753) ( 0.03, 0.03, 0.07)
177: angle ( 8.976, -0.225, 3.298) ( 8.979, -0.223, 3.298) ( 0.03, 0.04, 0.01)
177: torsion ( 0.041, -3.843, 1.365) ( 0.041, -3.843, 1.365) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -3.628, 1.379, -5.426) ( -3.628, 1.379, -5.426) ( 0.01, 0.00, 0.00)
177: electro ( 0.109, 0.040, 0.169) ( 0.109, 0.040, 0.169) ( 0.00, 0.00, 0.00)
177: 36 ( 5.573, -10.443, 1.601) ( 5.576, -10.429, 1.603) ( 0.06, 0.13, 0.16)
177: bond ( 2.447, -12.323, 1.178) ( 2.448, -12.309, 1.178) ( 0.02, 0.11, 0.02)
177: angle ( 9.835, 2.579, 6.502) ( 9.837, 2.579, 6.504) ( 0.02, 0.01, 0.03)
177: torsion ( 1.139, 0.057, -1.770) ( 1.139, 0.057, -1.770) ( 0.00, 0.00, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -7.878, -0.677, -4.353) ( -7.878, -0.677, -4.353) ( 0.00, 0.00, 0.00)
177: electro ( 0.030, -0.079, 0.042) ( 0.030, -0.079, 0.042) ( 0.00, 0.00, 0.00)
177: 37 ( 2.702, 11.065, -14.075) ( 2.706, 11.068, -14.063) ( 0.15, 0.02, 0.09)
177: bond ( 5.434, -1.965, -15.059) ( 5.436, -1.965, -15.047) ( 0.03, 0.01, 0.08)
177: angle ( -6.922, 9.749, -3.773) ( -6.920, 9.751, -3.773) ( 0.03, 0.02, 0.01)
177: torsion ( -1.385, 6.532, -1.353) ( -1.385, 6.532, -1.353) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 6.021, -3.169, 6.271) ( 6.021, -3.169, 6.271) ( 0.00, 0.00, 0.00)
177: electro ( -0.447, -0.082, -0.161) ( -0.447, -0.082, -0.161) ( 0.00, 0.00, 0.00)
177: 38 ( 6.424, 19.193, 1.053) ( 6.427, 19.207, 1.056) ( 0.05, 0.07, 0.22)
177: bond ( -3.922, 19.838, 1.549) ( -3.921, 19.851, 1.549) ( 0.02, 0.07, 0.01)
177: angle ( 18.258, 4.139, -6.820) ( 18.260, 4.139, -6.818) ( 0.01, 0.00, 0.03)
177: torsion ( -1.009, -0.621, 5.406) ( -1.009, -0.621, 5.406) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -6.486, -4.338, 0.616) ( -6.486, -4.338, 0.616) ( 0.01, 0.00, 0.00)
177: electro ( -0.416, 0.175, 0.302) ( -0.416, 0.175, 0.302) ( 0.00, 0.00, 0.00)
177: 39 ( 2.389, 11.625, 2.946) ( 2.393, 11.639, 2.948) ( 0.16, 0.12, 0.06)
177: bond ( -0.674, 12.590, -2.228) ( -0.674, 12.604, -2.228) ( 0.01, 0.11, 0.02)
177: angle ( -3.946, -0.319, -0.610) ( -3.943, -0.319, -0.610) ( 0.08, 0.00, 0.00)
177: torsion ( -0.192, 0.884, 5.056) ( -0.192, 0.884, 5.057) ( 0.00, 0.00, 0.02)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 6.973, -1.258, 0.526) ( 6.973, -1.258, 0.526) ( 0.00, 0.00, 0.00)
177: electro ( 0.229, -0.271, 0.203) ( 0.229, -0.271, 0.203) ( 0.00, 0.00, 0.00)
177: 40 ( 0.317, 6.239, -12.048) ( 0.323, 6.243, -12.038) ( 0.18, 0.06, 0.08)
177: bond ( -6.745, 3.732, -10.241) ( -6.741, 3.733, -10.232) ( 0.06, 0.03, 0.09)
177: angle ( 4.852, 4.160, -1.680) ( 4.853, 4.163, -1.679) ( 0.03, 0.06, 0.04)
177: torsion ( 2.807, 2.075, -1.093) ( 2.807, 2.075, -1.093) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
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61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z2w_770.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z3h_blo.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z3i_bls.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z3y_f2n.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z4b_dc8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z4w_749.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z4x_252.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z4z_sc0.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z50_028.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z52_h23.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z5u_faj.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z60_p3y.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z68_til.sdf
61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 13 N
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z6q_dcz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z71_pnv.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z78_h86.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z7h_gg3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z7i_742.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z7k_bgu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z7l_s91.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z94_tld.sdf
177: vdw ( -0.707, -3.828, 0.904) ( -0.707, -3.828, 0.904) ( 0.00, 0.00, 0.00)
177: electro ( 0.110, 0.099, 0.061) ( 0.110, 0.099, 0.061) ( 0.00, 0.00, 0.00)
177: 41 ( -2.273, 10.453, 6.209) ( -2.268, 10.457, 6.219) ( 0.24, 0.04, 0.16)
177: bond ( -5.788, 3.588, 9.319) ( -5.784, 3.590, 9.329) ( 0.06, 0.04, 0.10)
177: angle ( 8.488, 16.065, -0.919) ( 8.490, 16.067, -0.919) ( 0.02, 0.01, 0.07)
177: torsion ( -3.730, -1.289, -1.817) ( -3.730, -1.289, -1.817) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -1.346, -7.951, -0.446) ( -1.346, -7.950, -0.446) ( 0.00, 0.00, 0.00)
177: electro ( 0.103, 0.039, 0.071) ( 0.103, 0.039, 0.071) ( 0.00, 0.00, 0.00)
177: 42 ( -3.377, 4.884, -9.057) ( -3.374, 4.887, -9.044) ( 0.09, 0.05, 0.15)
177: bond ( 1.963, 0.521, -10.197) ( 1.964, 0.521, -10.183) ( 0.03, 0.00, 0.13)
177: angle ( -9.996, 8.198, -1.508) ( -9.994, 8.200, -1.507) ( 0.02, 0.03, 0.01)
177: torsion ( -0.144, 6.172, 0.288) ( -0.145, 6.172, 0.288) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 4.858, -9.999, 2.352) ( 4.858, -9.999, 2.352) ( 0.00, 0.00, 0.00)
177: electro ( -0.058, -0.008, 0.007) ( -0.058, -0.008, 0.007) ( 0.00, 0.00, 0.00)
177: 43 ( -3.105, 8.144, -3.972) ( -3.101, 8.156, -3.969) ( 0.14, 0.14, 0.08)
177: bond ( -3.568, 8.130, 2.505) ( -3.565, 8.141, 2.507) ( 0.06, 0.14, 0.04)
177: angle ( 1.193, 4.827, -13.981) ( 1.195, 4.828, -13.979) ( 0.17, 0.01, 0.02)
177: torsion ( -2.182, -2.621, 5.410) ( -2.182, -2.621, 5.410) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 1.453, -2.137, 2.022) ( 1.453, -2.137, 2.022) ( 0.01, 0.00, 0.00)
177: electro ( -0.001, -0.054, 0.073) ( -0.001, -0.054, 0.073) ( 0.00, 0.00, 0.00)
177: 44 (-10.784, 4.905, -2.290) (-10.780, 4.909, -2.279) ( 0.03, 0.09, 0.48)
177: bond ( -1.245, -1.494, -3.293) ( -1.244, -1.492, -3.283) ( 0.12, 0.15, 0.32)
177: angle ( -7.495, 16.263, -4.553) ( -7.493, 16.265, -4.552) ( 0.03, 0.01, 0.01)
177: torsion ( -3.199, -2.788, 2.479) ( -3.199, -2.788, 2.479) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 1.131, -7.171, 3.119) ( 1.131, -7.171, 3.119) ( 0.01, 0.00, 0.00)
177: electro ( 0.025, 0.096, -0.043) ( 0.025, 0.096, -0.043) ( 0.00, 0.00, 0.00)
177: 45 ( -5.582, 7.292, 6.953) ( -5.572, 7.295, 6.958) ( 0.18, 0.05, 0.08)
177: bond (-10.157, 4.382, 6.381) (-10.148, 4.383, 6.385) ( 0.09, 0.04, 0.06)
177: angle ( -1.443, -0.968, -1.632) ( -1.443, -0.966, -1.630) ( 0.06, 0.20, 0.11)
177: torsion ( 2.298, 4.300, 0.702) ( 2.298, 4.299, 0.701) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 3.614, -0.509, 1.475) ( 3.614, -0.509, 1.475) ( 0.00, 0.01, 0.00)
177: electro ( 0.107, 0.087, 0.027) ( 0.107, 0.087, 0.027) ( 0.00, 0.00, 0.00)
177: 46 ( 1.502, -2.484, 22.995) ( 1.505, -2.479, 23.008) ( 0.19, 0.19, 0.06)
177: bond ( -3.493, 9.127, 26.544) ( -3.492, 9.129, 26.556) ( 0.01, 0.02, 0.05)
177: angle ( -3.216, 8.998, -3.517) ( -3.214, 9.000, -3.516) ( 0.07, 0.03, 0.01)
177: torsion ( 1.122, -6.958, 2.539) ( 1.122, -6.958, 2.539) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 7.029, -13.585, -2.478) ( 7.029, -13.584, -2.478) ( 0.00, 0.01, 0.00)
177: electro ( 0.060, -0.066, -0.093) ( 0.060, -0.066, -0.093) ( 0.00, 0.00, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z9k_doz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z9l_daz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z9v_pxm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2z9z_ddr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2za0_mgi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2za5_2ff.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zas_1oh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zaz_gk1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zb0_gk3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zb1_gk4.sdf
178: bond (473.237, -551.537, 337.686) (473.318, -551.490, 337.743) ( 0.02, 0.01, 0.02)
178: angle ( 0.489, 0.094, 0.027) ( 0.499, 0.101, 0.035) ( 0.50, 0.06, 0.02)
178: torsion ( 0.033, -0.048, -0.041) ( 0.034, -0.046, -0.041) ( 0.00, 0.01, 0.00)
178: vdw ( 2.230, -1.064, 4.099) ( 2.230, -1.064, 4.099) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 13 (552.444, -341.903, -476.173) (552.499, -341.837, -476.081) ( 0.01, 0.02, 0.02)
178: bond (551.443, -337.801, -473.399) (551.490, -337.743, -473.318) ( 0.01, 0.02, 0.02)
178: angle ( -0.107, -0.043, -0.509) ( -0.101, -0.035, -0.499) ( 0.07, 0.03, 0.52)
178: torsion ( 0.045, 0.040, -0.034) ( 0.046, 0.041, -0.034) ( 0.01, 0.00, 0.00)
178: vdw ( 1.064, -4.099, -2.230) ( 1.064, -4.099, -2.230) ( 0.00, 0.00, 0.01)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 14 (-211.337, 129.863, -763.780) (-211.256, 129.900, -763.686) ( 0.04, 0.03, 0.01)
178: bond (-208.536, 131.714, -760.656) (-208.466, 131.744, -760.571) ( 0.03, 0.02, 0.01)
178: angle ( -0.222, 0.101, 0.436) ( -0.212, 0.107, 0.445) ( 0.22, 0.06, 0.37)
178: torsion ( -0.044, -0.074, 0.042) ( -0.043, -0.072, 0.042) ( 0.00, 0.01, 0.00)
178: vdw ( -2.535, -1.879, -3.603) ( -2.535, -1.878, -3.603) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 15 (552.444, -341.903, 475.989) (552.499, -341.837, 476.081) ( 0.01, 0.02, 0.02)
178: bond (551.443, -337.801, 473.237) (551.490, -337.743, 473.318) ( 0.01, 0.02, 0.02)
178: angle ( -0.107, -0.043, 0.489) ( -0.101, -0.035, 0.499) ( 0.07, 0.03, 0.50)
178: torsion ( 0.045, 0.040, 0.033) ( 0.046, 0.041, 0.034) ( 0.01, 0.00, 0.00)
178: vdw ( 1.064, -4.099, 2.230) ( 1.064, -4.099, 2.230) ( 0.00, 0.00, 0.01)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 16 (-682.022, 423.048, -0.090) (-681.921, 423.070, -0.000) ( 0.01, 0.01, 0.82)
178: bond (-677.189, 423.212, -0.078) (-677.098, 423.228, 0.000) ( 0.01, 0.00, 0.61)
178: angle ( -0.091, 0.287, -0.011) ( -0.082, 0.291, -0.000) ( 0.09, 0.11, 0.01)
178: torsion ( 0.015, 0.048, -0.001) ( 0.015, 0.050, 0.000) ( 0.00, 0.01, 0.00)
178: vdw ( -4.757, -0.499, -0.000) ( -4.757, -0.499, -0.000) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 17 (341.770, -476.173, -552.554) (341.837, -476.081, -552.499) ( 0.02, 0.02, 0.01)
178: bond (337.686, -473.399, -551.537) (337.743, -473.318, -551.490) ( 0.02, 0.02, 0.01)
178: angle ( 0.027, -0.509, 0.094) ( 0.035, -0.499, 0.101) ( 0.02, 0.52, 0.06)
178: torsion ( -0.041, -0.034, -0.048) ( -0.041, -0.034, -0.046) ( 0.00, 0.00, 0.01)
178: vdw ( 4.099, -2.230, -1.064) ( 4.099, -2.230, -1.064) ( 0.00, 0.01, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 18 (-476.173, 552.444, 341.770) (-476.081, 552.499, 341.837) ( 0.02, 0.01, 0.02)
178: bond (-473.399, 551.443, 337.686) (-473.318, 551.490, 337.743) ( 0.02, 0.01, 0.02)
178: angle ( -0.509, -0.107, 0.027) ( -0.499, -0.101, 0.035) ( 0.52, 0.07, 0.02)
178: torsion ( -0.034, 0.045, -0.041) ( -0.034, 0.046, -0.041) ( 0.00, 0.01, 0.00)
178: vdw ( -2.230, 1.064, 4.099) ( -2.230, 1.064, 4.099) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 19 (-211.337, 129.863, 763.591) (-211.256, 129.900, 763.686) ( 0.04, 0.03, 0.01)
178: bond (-208.536, 131.714, 760.485) (-208.466, 131.744, 760.571) ( 0.03, 0.02, 0.01)
178: angle ( -0.222, 0.101, -0.453) ( -0.212, 0.107, -0.445) ( 0.22, 0.06, 0.38)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zb4_5op.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zbh_bvl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zcq_b65.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zcr_b69.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zcs_b70.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zdn_49u.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zdt_46c.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zdu_446.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zdx_p4a.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ze1_411.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ze6_dst.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zeb_11m.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zec_11n.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zeu_b71.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zfs_12u.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zfx_yr3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zga_ydp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zi5_3l1.sdf
177: 47 ( 12.368, -4.506, -9.860) ( 12.376, -4.499, -9.853) ( 0.06, 0.14, 0.07)
177: bond ( 3.308, -3.151, -3.452) ( 3.313, -3.147, -3.447) ( 0.14, 0.14, 0.15)
177: angle ( -8.806, -11.034, 1.609) ( -8.804, -11.032, 1.611) ( 0.02, 0.02, 0.09)
177: torsion ( 0.935, -1.718, 2.467) ( 0.935, -1.718, 2.467) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 17.166, 11.473, -10.633) ( 17.167, 11.474, -10.632) ( 0.00, 0.00, 0.00)
177: electro ( -0.235, -0.076, 0.149) ( -0.235, -0.076, 0.149) ( 0.00, 0.00, 0.00)
177: 48 ( -8.697, 6.010, -3.440) ( -8.690, 6.018, -3.435) ( 0.08, 0.12, 0.15)
177: bond ( -5.745, 6.100, 4.627) ( -5.740, 6.106, 4.630) ( 0.09, 0.09, 0.07)
177: angle ( -1.120, 0.588, -2.166) ( -1.118, 0.590, -2.164) ( 0.15, 0.08, 0.07)
177: torsion ( -2.382, 2.622, -6.411) ( -2.382, 2.622, -6.411) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 0.557, -3.149, 0.414) ( 0.557, -3.149, 0.414) ( 0.01, 0.00, 0.00)
177: electro ( -0.007, -0.151, 0.096) ( -0.007, -0.151, 0.096) ( 0.00, 0.00, 0.00)
177: 49 ( 4.913, -4.170, -18.999) ( 4.916, -4.167, -18.986) ( 0.05, 0.08, 0.07)
177: bond ( -1.163, 3.976, -17.396) ( -1.163, 3.976, -17.383) ( 0.01, 0.02, 0.08)
177: angle ( -1.866, -8.632, -1.849) ( -1.864, -8.630, -1.849) ( 0.13, 0.03, 0.01)
177: torsion ( 4.281, -3.420, -1.069) ( 4.281, -3.420, -1.069) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 3.684, 4.030, 1.201) ( 3.684, 4.030, 1.201) ( 0.00, 0.01, 0.00)
177: electro ( -0.022, -0.124, 0.114) ( -0.022, -0.124, 0.114) ( 0.00, 0.00, 0.00)
177: 50 ( -2.928, -5.591, -15.480) ( -2.923, -5.584, -15.471) ( 0.15, 0.12, 0.05)
177: bond ( 5.810, -8.644, -10.914) ( 5.813, -8.639, -10.907) ( 0.04, 0.05, 0.07)
177: angle ( -1.237, 2.617, -2.734) ( -1.235, 2.619, -2.733) ( 0.17, 0.06, 0.04)
177: torsion ( -3.418, 2.575, -3.861) ( -3.418, 2.575, -3.861) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -4.067, -2.271, 2.010) ( -4.067, -2.271, 2.010) ( 0.00, 0.01, 0.00)
177: electro ( -0.016, 0.132, 0.019) ( -0.016, 0.132, 0.019) ( 0.00, 0.00, 0.00)
177: 51 ( 19.616, -0.297, 9.656) ( 19.620, -0.292, 9.667) ( 0.02, 0.13, 0.12)
177: bond ( -1.047, 1.371, -3.118) ( -1.046, 1.373, -3.107) ( 0.12, 0.15, 0.35)
177: angle (-19.284, -11.124, 1.573) (-19.282, -11.122, 1.574) ( 0.01, 0.02, 0.03)
177: torsion ( 4.242, -4.702, -3.506) ( 4.242, -4.702, -3.506) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 35.747, 14.123, 14.700) ( 35.748, 14.124, 14.700) ( 0.00, 0.00, 0.00)
177: electro ( -0.042, 0.035, 0.006) ( -0.042, 0.035, 0.006) ( 0.00, 0.00, 0.00)
177: 52 (-13.704, 6.920, -1.069) (-13.701, 6.923, -1.057) ( 0.03, 0.05, 1.14)
177: bond ( -3.332, 2.481, -9.253) ( -3.330, 2.482, -9.241) ( 0.05, 0.04, 0.13)
177: angle ( -2.775, 9.142, 3.455) ( -2.773, 9.144, 3.455) ( 0.08, 0.02, 0.01)
177: torsion ( -4.300, 1.076, 1.838) ( -4.300, 1.076, 1.838) ( 0.00, 0.01, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -3.362, -5.634, 2.789) ( -3.362, -5.634, 2.789) ( 0.00, 0.00, 0.00)
177: electro ( 0.065, -0.146, 0.101) ( 0.065, -0.146, 0.101) ( 0.00, 0.00, 0.00)
177: 53 ( -6.772, 4.115, 19.114) ( -6.767, 4.123, 19.121) ( 0.07, 0.20, 0.04)
177: bond ( -7.768, 13.770, 12.651) ( -7.765, 13.777, 12.656) ( 0.03, 0.05, 0.04)
177: angle ( -6.357, -8.669, 5.534) ( -6.355, -8.668, 5.535) ( 0.03, 0.02, 0.02)
180: ok 1 # energy
180: ----------------------------------------------------------------------------------------
180:
180: VALIDATE GRADIENTS : cudpas.xyz
180:
180:
180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
180: ----------------------------------------------------------------------------------------
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zi6_3d1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zi8_sdt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zia_cl9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zir_nh7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zis_nh8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ziz_ad3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zjf_bsu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zjv_ct4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zjw_ref.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zk6_c08.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zkc_bpz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zl9_vda.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zla_vdb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zlg_mrt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zm1_ksf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zm3_575.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zm4_ksm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zmb_pxb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zmh_nya.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zmi_tt2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zmj_mi4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zmm_35b.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zn7_410.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zno_s44.sdf
177: torsion ( 3.944, 1.224, 1.087) ( 3.944, 1.224, 1.087) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 3.332, -2.032, -0.117) ( 3.332, -2.032, -0.117) ( 0.00, 0.01, 0.00)
177: electro ( 0.077, -0.179, -0.041) ( 0.077, -0.179, -0.041) ( 0.00, 0.00, 0.00)
177: 54 ( -9.251, -2.073, 15.373) ( -9.249, -2.071, 15.387) ( 0.03, 0.14, 0.09)
177: bond ( -1.729, 0.440, 19.656) ( -1.729, 0.440, 19.670) ( 0.01, 0.00, 0.07)
177: angle ( -0.508, -2.205, 0.005) ( -0.506, -2.203, 0.005) ( 0.12, 0.12, 0.00)
177: torsion ( -7.215, -1.283, -0.605) ( -7.215, -1.283, -0.605) ( 0.00, 0.01, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 0.152, 0.997, -3.350) ( 0.152, 0.997, -3.350) ( 0.00, 0.01, 0.00)
177: electro ( 0.049, -0.022, -0.333) ( 0.049, -0.022, -0.333) ( 0.00, 0.00, 0.00)
177: 55 ( 2.696, -3.472, -0.969) ( 2.709, -3.469, -0.965) ( 0.49, 0.08, 0.30)
177: bond ( -0.003, 0.001, 0.002) ( 0.010, 0.001, 0.003) ( 0.00, 0.00, 0.00)
177: angle ( 0.968, -19.998, 2.649) ( 0.968, -19.996, 2.651) ( 0.02, 0.01, 0.07)
177: torsion ( 0.546, 0.938, -2.130) ( 0.546, 0.938, -2.130) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 1.265, 15.526, -1.506) ( 1.265, 15.526, -1.506) ( 0.00, 0.00, 0.00)
177: electro ( -0.079, 0.063, 0.017) ( -0.079, 0.063, 0.017) ( 0.00, 0.00, 0.00)
177: 56 ( -7.342, -13.590, -2.119) ( -7.340, -13.587, -2.105) ( 0.03, 0.02, 0.64)
177: bond ( -0.228, -1.518, -7.046) ( -0.228, -1.517, -7.032) ( 0.00, 0.04, 0.19)
177: angle ( 1.375, -14.093, 2.995) ( 1.377, -14.091, 2.995) ( 0.16, 0.01, 0.00)
177: torsion ( -2.507, -1.771, 0.463) ( -2.507, -1.771, 0.463) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -5.863, 3.701, 1.444) ( -5.863, 3.701, 1.444) ( 0.00, 0.00, 0.00)
177: electro ( -0.119, 0.091, 0.025) ( -0.119, 0.091, 0.025) ( 0.00, 0.00, 0.00)
177: 57 ( -3.437, -13.153, 10.542) ( -3.433, -13.143, 10.547) ( 0.12, 0.07, 0.05)
177: bond ( -7.015, -14.859, 9.112) ( -7.013, -14.850, 9.116) ( 0.03, 0.06, 0.04)
177: angle ( 5.572, -2.900, -0.436) ( 5.574, -2.899, -0.434) ( 0.03, 0.03, 0.07)
177: torsion ( 1.664, 0.516, 2.120) ( 1.664, 0.516, 2.120) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -3.550, 3.955, -0.253) ( -3.550, 3.955, -0.253) ( 0.00, 0.00, 0.00)
177: electro ( -0.108, 0.135, -0.002) ( -0.108, 0.135, -0.002) ( 0.00, 0.00, 0.00)
177: 58 ( -8.967, -0.985, -4.497) ( -8.961, -0.975, -4.494) ( 0.07, 0.96, 0.06)
177: bond ( -3.054, 4.137, 0.969) ( -3.049, 4.146, 0.970) ( 0.16, 0.21, 0.05)
177: angle (-10.621, -6.790, -4.360) (-10.619, -6.789, -4.358) ( 0.01, 0.01, 0.05)
177: torsion ( 0.462, 0.660, -1.369) ( 0.462, 0.660, -1.369) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 4.078, 1.000, 0.239) ( 4.078, 1.001, 0.239) ( 0.00, 0.00, 0.00)
177: electro ( 0.167, 0.007, 0.023) ( 0.167, 0.007, 0.023) ( 0.00, 0.00, 0.00)
177: 59 ( -9.358, -11.621, 0.696) ( -9.353, -11.611, 0.700) ( 0.05, 0.08, 0.29)
177: bond ( -6.959, -12.644, 6.347) ( -6.957, -12.635, 6.349) ( 0.04, 0.07, 0.04)
177: angle ( -7.398, 0.405, -7.299) ( -7.396, 0.405, -7.297) ( 0.02, 0.03, 0.02)
177: torsion ( -0.575, 0.888, 1.138) ( -0.575, 0.888, 1.138) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 5.404, -0.292, 0.487) ( 5.404, -0.292, 0.487) ( 0.00, 0.00, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2znp_k55.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2znq_401.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zoq_5id.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zox_png.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zp0_pi0.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zp1_iyr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zq2_13u.sdf
178: torsion ( -0.044, -0.074, -0.043) ( -0.043, -0.072, -0.042) ( 0.00, 0.01, 0.00)
178: vdw ( -2.535, -1.879, 3.603) ( -2.535, -1.878, 3.603) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 20 (211.175, 129.863, -763.780) (211.256, 129.900, -763.686) ( 0.04, 0.03, 0.01)
178: bond (208.396, 131.714, -760.656) (208.466, 131.744, -760.571) ( 0.03, 0.02, 0.01)
178: angle ( 0.202, 0.101, 0.436) ( 0.212, 0.107, 0.445) ( 0.20, 0.06, 0.37)
178: torsion ( 0.042, -0.074, 0.042) ( 0.043, -0.072, 0.042) ( 0.00, 0.01, 0.00)
178: vdw ( 2.535, -1.879, -3.603) ( 2.535, -1.878, -3.603) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 21 (341.770, 475.989, -552.554) (341.837, 476.081, -552.499) ( 0.02, 0.02, 0.01)
178: bond (337.686, 473.237, -551.537) (337.743, 473.318, -551.490) ( 0.02, 0.02, 0.01)
178: angle ( 0.027, 0.489, 0.094) ( 0.035, 0.499, 0.101) ( 0.02, 0.50, 0.06)
178: torsion ( -0.041, 0.033, -0.048) ( -0.041, 0.034, -0.046) ( 0.00, 0.00, 0.01)
178: vdw ( 4.099, 2.230, -1.064) ( 4.099, 2.230, -1.064) ( 0.00, 0.01, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 22 (423.048, -0.090, 681.819) (423.070, 0.000, 681.921) ( 0.01, 0.82, 0.01)
178: bond (423.212, -0.078, 677.006) (423.228, 0.000, 677.098) ( 0.00, 0.61, 0.01)
178: angle ( 0.287, -0.011, 0.072) ( 0.291, 0.000, 0.082) ( 0.11, 0.01, 0.07)
178: torsion ( 0.048, -0.001, -0.016) ( 0.050, 0.000, -0.015) ( 0.01, 0.00, 0.00)
178: vdw ( -0.499, -0.000, 4.757) ( -0.499, 0.000, 4.757) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 23 (552.444, 341.770, -476.173) (552.499, 341.837, -476.081) ( 0.01, 0.02, 0.02)
178: bond (551.443, 337.686, -473.399) (551.490, 337.743, -473.318) ( 0.01, 0.02, 0.02)
178: angle ( -0.107, 0.027, -0.509) ( -0.101, 0.035, -0.499) ( 0.07, 0.02, 0.52)
178: torsion ( 0.045, -0.041, -0.034) ( 0.046, -0.041, -0.034) ( 0.01, 0.00, 0.00)
178: vdw ( 1.064, 4.099, -2.230) ( 1.064, 4.099, -2.230) ( 0.00, 0.00, 0.01)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 24 (-129.938, -763.780, 211.175) (-129.900, -763.686, 211.256) ( 0.03, 0.01, 0.04)
178: bond (-131.774, -760.656, 208.396) (-131.744, -760.571, 208.466) ( 0.02, 0.01, 0.03)
178: angle ( -0.114, 0.436, 0.202) ( -0.107, 0.445, 0.212) ( 0.07, 0.37, 0.20)
178: torsion ( 0.071, 0.042, 0.042) ( 0.072, 0.042, 0.043) ( 0.01, 0.00, 0.00)
178: vdw ( 1.878, -3.603, 2.535) ( 1.878, -3.603, 2.535) ( 0.00, 0.00, 0.01)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 25 (-211.337, -129.938, -763.780) (-211.256, -129.900, -763.686) ( 0.04, 0.03, 0.01)
178: bond (-208.536, -131.774, -760.656) (-208.466, -131.744, -760.571) ( 0.03, 0.02, 0.01)
178: angle ( -0.222, -0.114, 0.436) ( -0.212, -0.107, 0.445) ( 0.22, 0.07, 0.37)
178: torsion ( -0.044, 0.071, 0.042) ( -0.043, 0.072, 0.042) ( 0.00, 0.01, 0.00)
178: vdw ( -2.535, 1.878, -3.603) ( -2.535, 1.878, -3.603) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 26 (-476.173, -552.554, 341.770) (-476.081, -552.499, 341.837) ( 0.02, 0.01, 0.02)
178: bond (-473.399, -551.537, 337.686) (-473.318, -551.490, 337.743) ( 0.02, 0.01, 0.02)
178: angle ( -0.509, 0.094, 0.027) ( -0.499, 0.101, 0.035) ( 0.52, 0.06, 0.02)
178: torsion ( -0.034, -0.048, -0.041) ( -0.034, -0.046, -0.041) ( 0.00, 0.01, 0.00)
178: vdw ( -2.230, -1.064, 4.099) ( -2.230, -1.064, 4.099) ( 0.01, 0.00, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zsi_ga4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zt5_b4p.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zt8_drv.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ztx_dtz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zv2_609.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zvj_kom.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zwl_567.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zxc_2ed.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zxg_s23.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zxm_jb1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zxn_jc1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zxz_p26.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zy0_21p.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zy1_830.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zyb_ksl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zyu_pps.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zz2_6cn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zzu_359.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3a0i_aji.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3a29_2t0.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3a2c_pdy.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3a2i_tej.sdf
177: electro ( 0.171, 0.023, 0.023) ( 0.171, 0.023, 0.023) ( 0.00, 0.00, 0.00)
177: 60 ( -3.589, -9.768, -9.617) ( -3.587, -9.766, -9.603) ( 0.07, 0.02, 0.14)
177: bond ( 0.325, -1.894, -13.079) ( 0.325, -1.894, -13.065) ( 0.00, 0.02, 0.11)
177: angle (-10.501, -5.287, 0.505) (-10.499, -5.285, 0.505) ( 0.02, 0.04, 0.00)
177: torsion ( 0.134, -1.812, 0.266) ( 0.134, -1.811, 0.266) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 6.306, -0.790, 2.628) ( 6.306, -0.790, 2.628) ( 0.00, 0.00, 0.00)
177: electro ( 0.147, 0.015, 0.063) ( 0.147, 0.015, 0.063) ( 0.00, 0.00, 0.00)
177: 61 ( 1.131, -1.661, 5.517) ( 1.143, -1.658, 5.521) ( 1.07, 0.18, 0.07)
177: bond ( 0.790, 0.192, 0.327) ( 0.801, 0.193, 0.329) ( 0.91, 0.01, 0.06)
177: angle ( -1.535, -14.190, 12.056) ( -1.535, -14.188, 12.058) ( 0.03, 0.01, 0.02)
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177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
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177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
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177: torsion ( 0.311, -0.472, 0.325) ( 0.311, -0.472, 0.325) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 7.727, 10.056, 18.626) ( 7.727, 10.056, 18.626) ( 0.00, 0.00, 0.00)
177: electro ( 0.039, -0.151, 0.065) ( 0.039, -0.151, 0.065) ( 0.00, 0.00, 0.00)
177: 72 ( -2.716, 3.451, -11.879) ( -2.708, 3.454, -11.870) ( 0.29, 0.08, 0.07)
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61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3anq_ehb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3anr_hrm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ans_s38.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ant_s82.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ao2_avx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ao3_bmc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ao4_833.sdf
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw (-14.285, 2.813, 9.371) (-14.285, 2.813, 9.371) ( 0.00, 0.00, 0.00)
177: electro ( -0.017, -0.168, -0.111) ( -0.017, -0.168, -0.111) ( 0.00, 0.00, 0.00)
177: 73 ( -1.977, -8.183, -0.263) ( -1.974, -8.169, -0.260) ( 0.12, 0.17, 0.07)
177: bond ( 0.203, -1.906, 0.142) ( 0.203, -1.892, 0.142) ( 0.00, 0.73, 0.00)
177: angle ( 11.906, 0.081, -15.902) ( 11.908, 0.081, -15.899) ( 0.02, 0.00, 0.02)
177: torsion ( -0.518, -0.066, -0.135) ( -0.518, -0.066, -0.135) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw (-13.619, -6.139, 15.500) (-13.619, -6.139, 15.500) ( 0.00, 0.00, 0.00)
177: electro ( 0.052, -0.154, 0.131) ( 0.052, -0.154, 0.131) ( 0.00, 0.00, 0.00)
177: 74 ( -9.261, 1.471, -4.775) ( -9.256, 1.473, -4.764) ( 0.06, 0.14, 0.21)
177: bond ( -3.300, -2.275, -4.913) ( -3.296, -2.273, -4.904) ( 0.13, 0.09, 0.19)
177: angle ( -0.706, -0.289, 0.607) ( -0.705, -0.289, 0.608) ( 0.08, 0.01, 0.05)
177: torsion ( -2.796, 5.459, -0.652) ( -2.796, 5.459, -0.652) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: electro ( -2.459, -1.424, 0.183) ( -2.459, -1.424, 0.183) ( 0.00, 0.00, 0.00)
177: ok 22 # gradients
177: ok 23 # energy
177:
177: V A L I D A T E G R A D I E N T S
177:
177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
177: ----------------------------------------------------------------------------------------
177: 1 (243.435, -129.883, 97.853) (243.468, -129.847, 97.862) ( 0.01, 0.03, 0.01)
177: bond ( 13.714, -161.918, 57.015) ( 13.737, -161.892, 57.019) ( 0.16, 0.02, 0.01)
177: angle (241.825, 42.374, 40.057) (241.835, 42.383, 40.058) ( 0.00, 0.02, 0.00)
177: torsion ( 1.708, -1.592, 0.535) ( 1.708, -1.591, 0.539) ( 0.03, 0.05, 0.24)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw (-14.823, -7.893, -0.106) (-14.823, -7.893, -0.106) ( 0.00, 0.00, 0.00)
177: electro ( 1.012, -0.854, 0.352) ( 1.012, -0.854, 0.352) ( 0.00, 0.00, 0.00)
177: 2 (-213.165, 239.894, -122.837) (-213.131, 239.930, -122.828) ( 0.02, 0.01, 0.01)
177: bond ( 41.916, 143.345, -37.441) ( 41.937, 143.373, -37.437) ( 0.05, 0.02, 0.01)
177: angle (-253.888, 71.912, -100.043) (-253.878, 71.918, -100.043) ( 0.00, 0.01, 0.00)
177: torsion ( -6.134, 7.270, 24.251) ( -6.134, 7.271, 24.255) ( 0.01, 0.01, 0.02)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 5.565, 18.251, -9.760) ( 5.566, 18.252, -9.761) ( 0.02, 0.00, 0.00)
177: electro ( -0.624, -0.884, 0.157) ( -0.624, -0.884, 0.157) ( 0.00, 0.00, 0.00)
177: 3 (-150.025, 122.428, -24.536) (-149.990, 122.475, -24.531) ( 0.02, 0.04, 0.02)
177: bond (-100.738, 108.256, -17.186) (-100.713, 108.294, -17.185) ( 0.02, 0.04, 0.01)
177: angle (-47.166, 14.804, -4.640) (-47.156, 14.813, -4.640) ( 0.02, 0.06, 0.02)
177: torsion ( -1.343, 3.194, -3.831) ( -1.343, 3.194, -3.828) ( 0.00, 0.00, 0.07)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -6.737, 0.521, -2.281) ( -6.737, 0.521, -2.281) ( 0.00, 0.01, 0.00)
177: electro ( 5.959, -4.347, 3.403) ( 5.959, -4.347, 3.403) ( 0.00, 0.00, 0.00)
177: 4 ( 9.643, -88.299, 28.696) ( 9.675, -88.259, 28.708) ( 0.33, 0.05, 0.04)
177: bond ( 3.149, 11.268, -3.764) ( 3.171, 11.298, -3.757) ( 0.73, 0.27, 0.19)
177: angle ( 6.039, -82.872, 35.774) ( 6.047, -82.864, 35.776) ( 0.14, 0.01, 0.01)
177: torsion ( 2.826, -1.640, -8.348) ( 2.826, -1.640, -8.344) ( 0.01, 0.05, 0.04)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ao5_bby.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3aoc_ery.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3aox_emh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3apc_mmd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3apd_mmy.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3apf_bmw.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3apv_tp0.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3apw_dp0.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3apx_z80.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3aq0_isy.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3aqa_byh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3aqc_2de.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ar7_tg1.sdf
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 0.918, -17.675, 7.022) ( 0.919, -17.674, 7.022) ( 0.01, 0.00, 0.00)
177: electro ( -3.288, 2.621, -1.988) ( -3.288, 2.621, -1.988) ( 0.00, 0.00, 0.00)
177: 5 (-20.852, 34.625, -37.259) (-20.847, 34.648, -37.253) ( 0.02, 0.07, 0.01)
177: bond ( 1.606, 57.568, -25.196) ( 1.606, 57.591, -25.191) ( 0.02, 0.04, 0.02)
177: angle (-24.563, -1.326, -4.597) (-24.559, -1.326, -4.597) ( 0.02, 0.00, 0.01)
177: torsion ( 3.709, -8.418, -19.008) ( 3.709, -8.418, -19.008) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw (-12.625, -10.274, 7.171) (-12.624, -10.274, 7.171) ( 0.01, 0.00, 0.00)
177: electro ( 11.021, -2.925, 4.371) ( 11.021, -2.925, 4.371) ( 0.00, 0.00, 0.00)
177: 6 (-387.995, 95.745, -78.809) (-387.959, 95.780, -78.800) ( 0.01, 0.04, 0.01)
177: bond (-170.923, 156.286, -74.681) (-170.899, 156.312, -74.678) ( 0.01, 0.02, 0.00)
177: angle (-219.890, -40.280, -20.904) (-219.880, -40.272, -20.903) ( 0.00, 0.02, 0.00)
177: torsion ( -1.343, 3.083, 6.957) ( -1.343, 3.084, 6.962) ( 0.00, 0.02, 0.06)
177: oop ( -0.005, 0.013, 0.040) ( -0.005, 0.013, 0.040) ( 0.00, 0.00, 0.00)
177: vdw ( 3.646, -22.596, 9.528) ( 3.647, -22.596, 9.528) ( 0.03, 0.00, 0.00)
177: electro ( 0.521, -0.761, 0.251) ( 0.521, -0.761, 0.251) ( 0.00, 0.00, 0.00)
177: 7 (173.034, -205.670, 88.803) (173.075, -205.632, 88.813) ( 0.02, 0.02, 0.01)
177: bond (-30.994, 23.260, -12.018) (-30.963, 23.288, -12.014) ( 0.10, 0.12, 0.04)
177: angle (209.295, -246.958, 102.767) (209.304, -246.949, 102.766) ( 0.00, 0.00, 0.00)
177: torsion ( -0.848, 0.390, 3.384) ( -0.847, 0.391, 3.389) ( 0.01, 0.02, 0.16)
177: oop ( -0.064, 0.173, 0.491) ( -0.064, 0.173, 0.491) ( 0.00, 0.00, 0.00)
177: vdw ( -5.122, 18.379, -6.122) ( -5.121, 18.379, -6.122) ( 0.02, 0.00, 0.00)
177: electro ( 0.767, -0.914, 0.302) ( 0.767, -0.914, 0.302) ( 0.00, 0.00, 0.00)
177: 8 (176.395, 20.267, 22.152) (176.428, 20.297, 22.159) ( 0.02, 0.15, 0.03)
177: bond (126.293, -50.819, 33.089) (126.321, -50.798, 33.091) ( 0.02, 0.04, 0.01)
177: angle ( 34.480, 88.092, -24.751) ( 34.485, 88.100, -24.750) ( 0.01, 0.01, 0.00)
177: torsion ( -0.863, 2.056, 6.381) ( -0.863, 2.057, 6.384) ( 0.00, 0.02, 0.05)
177: oop ( 0.045, -0.120, -0.365) ( 0.045, -0.120, -0.364) ( 0.00, 0.00, 0.02)
177: vdw ( 16.167, -19.067, 7.814) ( 16.168, -19.066, 7.814) ( 0.00, 0.00, 0.00)
177: electro ( 0.272, 0.124, -0.016) ( 0.272, 0.124, -0.016) ( 0.00, 0.00, 0.00)
177: 9 (239.894, -72.401, -15.239) (239.924, -72.370, -15.231) ( 0.01, 0.04, 0.05)
177: bond (123.035, -74.312, 32.669) (123.062, -74.290, 32.673) ( 0.02, 0.03, 0.01)
177: angle (106.566, -15.151, -14.452) (106.568, -15.143, -14.450) ( 0.00, 0.05, 0.01)
177: torsion ( 4.251, -6.973, -25.732) ( 4.251, -6.973, -25.729) ( 0.00, 0.00, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.962, 16.449, -7.787) ( -0.962, 16.450, -7.787) ( 0.01, 0.00, 0.00)
177: electro ( 7.003, 7.586, 0.063) ( 7.003, 7.586, 0.063) ( 0.00, 0.00, 0.00)
177: 10 (-213.303, 251.697, -120.074) (-213.267, 251.729, -120.066) ( 0.02, 0.01, 0.01)
177: bond (-198.774, -33.489, -14.358) (-198.745, -33.469, -14.355) ( 0.01, 0.06, 0.02)
177: angle (-15.676, 272.089, -97.794) (-15.670, 272.098, -97.793) ( 0.04, 0.00, 0.00)
177: torsion ( -0.557, 1.730, 5.848) ( -0.557, 1.730, 5.851) ( 0.00, 0.03, 0.06)
177: oop ( 0.191, -0.578, -1.569) ( 0.191, -0.578, -1.569) ( 0.00, 0.00, 0.04)
177: vdw ( 1.608, 11.677, -12.164) ( 1.609, 11.678, -12.164) ( 0.03, 0.01, 0.00)
177: electro ( -0.095, 0.269, -0.036) ( -0.095, 0.269, -0.036) ( 0.00, 0.00, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ara_mkh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3arn_msj.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3asj_xym.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3asj_xyn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ask_m3l.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3asx_d99.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3at3_atk.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3at4_cck.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3au9_fom.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3aua_f98.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3aun_yr4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3aur_ca9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3avp_mv2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3avq_mv1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ax7_xax.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ax8_eim.sdf
177: 11 ( 91.395, -97.429, 11.923) ( 91.433, -97.396, 11.930) ( 0.04, 0.03, 0.06)
177: bond (205.126, -17.769, 30.132) (205.153, -17.743, 30.136) ( 0.01, 0.15, 0.01)
177: angle (-127.916, -87.978, -9.803) (-127.906, -87.973, -9.802) ( 0.01, 0.01, 0.01)
177: torsion ( -0.628, 0.279, -5.824) ( -0.628, 0.280, -5.821) ( 0.01, 0.01, 0.05)
177: oop ( -0.028, 0.097, 0.238) ( -0.028, 0.097, 0.238) ( 0.00, 0.00, 0.00)
177: vdw ( 14.867, 8.063, -2.849) ( 14.868, 8.063, -2.849) ( 0.00, 0.00, 0.00)
177: electro ( -0.027, -0.120, 0.028) ( -0.027, -0.120, 0.028) ( 0.00, 0.00, 0.00)
177: 12 ( -9.502, -5.347, 2.856) ( -9.497, -5.334, 2.859) ( 0.04, 0.24, 0.10)
177: bond ( -0.172, -3.228, 1.215) ( -0.171, -3.216, 1.217) ( 0.00, 0.39, 0.15)
177: angle (-17.373, 0.415, -1.350) (-17.370, 0.415, -1.350) ( 0.02, 0.00, 0.01)
177: torsion ( -0.986, 2.554, 6.610) ( -0.986, 2.555, 6.611) ( 0.00, 0.00, 0.01)
177: oop ( -0.068, 0.230, 0.598) ( -0.068, 0.230, 0.598) ( 0.00, 0.00, 0.01)
177: vdw ( 8.319, -3.681, -4.283) ( 8.320, -3.681, -4.283) ( 0.01, 0.00, 0.00)
177: electro ( 0.778, -1.637, 0.066) ( 0.778, -1.637, 0.066) ( 0.00, 0.00, 0.00)
177: 13 ( 35.280, -2.720, 5.343) ( 35.316, -2.686, 5.352) ( 0.10, 1.28, 0.16)
177: bond (-17.572, 68.840, -24.748) (-17.546, 68.867, -24.745) ( 0.15, 0.04, 0.01)
177: angle ( 53.028, -48.241, 22.126) ( 53.038, -48.234, 22.127) ( 0.02, 0.02, 0.00)
177: torsion ( 0.215, -1.026, -3.228) ( 0.215, -1.025, -3.224) ( 0.00, 0.04, 0.12)
177: oop ( -0.098, 0.247, 0.753) ( -0.098, 0.247, 0.754) ( 0.00, 0.00, 0.05)
177: vdw ( 4.357, -19.538, 9.903) ( 4.358, -19.538, 9.903) ( 0.02, 0.00, 0.00)
177: electro ( -4.650, -3.002, 0.537) ( -4.650, -3.002, 0.537) ( 0.00, 0.00, 0.00)
177: 14 ( 4.875, -2.048, 1.248) ( 4.878, -2.035, 1.250) ( 0.05, 0.64, 0.17)
177: bond ( -0.012, -0.862, 0.280) ( -0.012, -0.849, 0.281) ( 0.00, 1.12, 0.04)
177: angle ( -5.352, -0.132, -0.628) ( -5.350, -0.132, -0.628) ( 0.03, 0.00, 0.00)
177: torsion ( -0.024, 0.064, 0.192) ( -0.024, 0.064, 0.193) ( 0.00, 0.00, 0.01)
177: oop ( -0.006, 0.017, 0.051) ( -0.006, 0.017, 0.051) ( 0.00, 0.00, 0.00)
177: vdw ( 11.767, -1.427, 1.446) ( 11.768, -1.427, 1.446) ( 0.00, 0.00, 0.00)
177: electro ( -1.497, 0.293, -0.093) ( -1.497, 0.293, -0.093) ( 0.00, 0.00, 0.00)
177: 15 (-29.961, -53.287, 21.519) (-29.949, -53.279, 21.521) ( 0.04, 0.01, 0.01)
177: bond ( 5.687, -3.544, 1.953) ( 5.698, -3.540, 1.954) ( 0.18, 0.11, 0.06)
177: angle ( 17.524, 24.913, -5.968) ( 17.525, 24.915, -5.968) ( 0.01, 0.01, 0.00)
177: torsion ( 0.283, -0.691, -2.078) ( 0.283, -0.691, -2.077) ( 0.00, 0.01, 0.04)
177: oop ( 0.033, -0.079, -0.240) ( 0.033, -0.079, -0.240) ( 0.00, 0.00, 0.00)
177: vdw (-55.285, -74.520, 28.523) (-55.284, -74.518, 28.523) ( 0.00, 0.00, 0.00)
177: electro ( 1.796, 0.634, -0.671) ( 1.796, 0.634, -0.671) ( 0.00, 0.00, 0.00)
177: 16 (-93.458, -78.831, 108.133) (-93.427, -78.805, 108.145) ( 0.03, 0.03, 0.01)
177: bond (-86.251, -62.985, 59.792) (-86.227, -62.966, 59.798) ( 0.03, 0.03, 0.01)
177: angle ( -0.284, -9.354, 55.228) ( -0.278, -9.346, 55.233) ( 0.19, 0.08, 0.01)
177: torsion ( 4.732, -8.367, -0.701) ( 4.732, -8.367, -0.701) ( 0.00, 0.00, 0.04)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -9.001, -3.425, -2.168) ( -9.000, -3.425, -2.168) ( 0.00, 0.01, 0.00)
177: electro ( -2.654, 5.299, -4.017) ( -2.654, 5.299, -4.017) ( 0.00, 0.00, 0.00)
177: 17 (-59.217, 68.094, 99.158) (-59.200, 68.131, 99.189) ( 0.03, 0.05, 0.03)
177: bond (-14.572, 8.759, 35.421) (-14.563, 8.786, 35.442) ( 0.06, 0.31, 0.06)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3axw_tid.sdf
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61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3az3_ds6.sdf
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178: torsion ( -0.048, 0.040, 0.033) ( -0.046, 0.041, 0.034) ( 0.01, 0.00, 0.00)
178: vdw ( -1.064, -4.099, 2.230) ( -1.064, -4.099, 2.230) ( 0.00, 0.00, 0.01)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 40 (211.175, -129.938, 763.591) (211.256, -129.900, 763.686) ( 0.04, 0.03, 0.01)
178: bond (208.396, -131.774, 760.485) (208.466, -131.744, 760.571) ( 0.03, 0.02, 0.01)
178: angle ( 0.202, -0.114, -0.453) ( 0.212, -0.107, -0.445) ( 0.20, 0.07, 0.38)
178: torsion ( 0.042, 0.071, -0.043) ( 0.043, 0.072, -0.042) ( 0.00, 0.01, 0.00)
178: vdw ( 2.535, 1.878, 3.603) ( 2.535, 1.878, 3.603) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 41 (-476.173, -552.554, -341.903) (-476.081, -552.499, -341.837) ( 0.02, 0.01, 0.02)
178: bond (-473.399, -551.537, -337.801) (-473.318, -551.490, -337.743) ( 0.02, 0.01, 0.02)
178: angle ( -0.509, 0.094, -0.043) ( -0.499, 0.101, -0.035) ( 0.52, 0.06, 0.03)
178: torsion ( -0.034, -0.048, 0.040) ( -0.034, -0.046, 0.041) ( 0.00, 0.01, 0.00)
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177: torsion ( 0.561, -2.636, 2.948) ( 0.561, -2.636, 2.949) ( 0.02, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw (-14.500, 10.680, -5.146) (-14.499, 10.680, -5.146) ( 0.00, 0.00, 0.00)
177: electro ( -0.274, 0.538, -0.223) ( -0.274, 0.538, -0.223) ( 0.00, 0.00, 0.00)
177: 18 ( 18.743, 7.225, 1.367) ( 18.754, 7.232, 1.371) ( 0.06, 0.09, 0.24)
177: bond ( 9.683, -6.296, 4.710) ( 9.691, -6.292, 4.713) ( 0.09, 0.06, 0.05)
177: angle ( 5.877, 8.285, -1.025) ( 5.878, 8.287, -1.024) ( 0.02, 0.03, 0.02)
177: torsion ( -0.696, 0.896, 2.626) ( -0.696, 0.896, 2.627) ( 0.00, 0.01, 0.03)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 9.432, 9.448, -6.296) ( 9.433, 9.448, -6.296) ( 0.00, 0.01, 0.00)
177: electro ( -5.553, -5.108, 1.352) ( -5.553, -5.108, 1.352) ( 0.00, 0.00, 0.00)
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177: angle ( 28.813, 16.760, 6.269) ( 28.822, 16.768, 6.277) ( 0.03, 0.05, 0.12)
177: torsion ( -4.337, 6.828, -5.077) ( -4.337, 6.828, -5.077) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -9.694, 14.431, 15.138) ( -9.693, 14.431, 15.138) ( 0.01, 0.00, 0.00)
177: electro ( -0.179, -0.038, 0.379) ( -0.179, -0.038, 0.379) ( 0.00, 0.00, 0.00)
177: 20 ( 34.360, 72.561, -31.770) ( 34.388, 72.590, -31.743) ( 0.08, 0.04, 0.08)
177: bond (-32.639, 38.555, -3.353) (-32.621, 38.574, -3.334) ( 0.06, 0.05, 0.56)
177: angle ( 15.456, 2.881, -6.003) ( 15.465, 2.891, -5.996) ( 0.06, 0.32, 0.13)
177: torsion ( 1.494, -0.570, 7.900) ( 1.494, -0.570, 7.900) ( 0.01, 0.01, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 50.194, 32.876, -30.506) ( 50.194, 32.877, -30.505) ( 0.00, 0.00, 0.00)
177: electro ( -0.145, -1.181, 0.192) ( -0.145, -1.181, 0.192) ( 0.00, 0.00, 0.00)
177: 21 ( 1.450, -13.355, -5.871) ( 1.461, -13.349, -5.869) ( 0.73, 0.05, 0.04)
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177: torsion ( 0.092, 0.258, 0.924) ( 0.092, 0.258, 0.924) ( 0.00, 0.00, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 5.370, 8.090, 5.502) ( 5.371, 8.090, 5.502) ( 0.00, 0.00, 0.00)
177: electro ( 0.140, 0.723, 0.945) ( 0.140, 0.723, 0.945) ( 0.00, 0.00, 0.00)
177: 22 ( 5.351, 0.480, -12.277) ( 5.353, 0.484, -12.264) ( 0.04, 0.18, 0.11)
177: bond ( -1.188, 4.315, -13.803) ( -1.188, 4.316, -13.790) ( 0.01, 0.03, 0.09)
177: angle ( 6.627, -4.394, -1.946) ( 6.629, -4.392, -1.946) ( 0.03, 0.05, 0.01)
177: torsion ( 0.961, -1.516, -0.557) ( 0.961, -1.516, -0.557) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -1.463, 1.716, 3.044) ( -1.463, 1.716, 3.044) ( 0.00, 0.00, 0.00)
177: electro ( 0.414, 0.359, 0.986) ( 0.414, 0.359, 0.986) ( 0.00, 0.00, 0.00)
177: 23 ( -9.348, 66.052, 6.198) ( -9.321, 66.080, 6.225) ( 0.29, 0.04, 0.42)
177: bond (-15.976, -14.308, 0.725) (-15.958, -14.290, 0.743) ( 0.12, 0.12, 1.33)
177: angle ( 7.263, 52.187, 0.459) ( 7.272, 52.196, 0.467) ( 0.12, 0.02, 0.34)
177: torsion ( 1.357, 4.220, -1.018) ( 1.357, 4.220, -1.017) ( 0.01, 0.01, 0.04)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
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177: electro ( 0.060, 0.205, 0.089) ( 0.060, 0.205, 0.089) ( 0.00, 0.00, 0.00)
177: 24 ( -3.458, 6.379, 4.175) ( -3.455, 6.388, 4.182) ( 0.08, 0.14, 0.18)
177: bond ( 0.248, 7.426, 6.618) ( 0.248, 7.434, 6.624) ( 0.00, 0.11, 0.09)
177: angle (-12.472, -2.222, 2.957) (-12.469, -2.221, 2.959) ( 0.02, 0.04, 0.04)
177: torsion ( 0.579, -0.504, 0.544) ( 0.579, -0.504, 0.544) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 7.907, 3.337, -6.670) ( 7.908, 3.337, -6.670) ( 0.00, 0.00, 0.00)
177: electro ( 0.279, -1.658, 0.725) ( 0.279, -1.658, 0.725) ( 0.00, 0.00, 0.00)
177: 25 ( 47.600, -21.511, -33.250) ( 47.628, -21.483, -33.223) ( 0.06, 0.13, 0.08)
177: bond (-16.280, -4.390, 5.193) (-16.262, -4.372, 5.211) ( 0.11, 0.42, 0.35)
177: angle ( 40.624, -7.126, -26.096) ( 40.633, -7.117, -26.088) ( 0.02, 0.12, 0.03)
177: torsion ( 3.611, 0.746, -2.747) ( 3.611, 0.746, -2.747) ( 0.01, 0.01, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 19.431, -10.560, -9.544) ( 19.431, -10.560, -9.543) ( 0.00, 0.00, 0.00)
177: electro ( 0.215, -0.181, -0.055) ( 0.215, -0.181, -0.055) ( 0.00, 0.00, 0.00)
177: 26 ( 5.897, 17.008, -6.176) ( 5.900, 17.013, -6.164) ( 0.06, 0.03, 0.19)
177: bond ( -2.112, 4.629, -11.095) ( -2.112, 4.631, -11.083) ( 0.02, 0.04, 0.10)
177: angle (-11.054, -0.117, 2.057) (-11.051, -0.115, 2.058) ( 0.02, 0.02, 0.02)
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177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 19.610, 13.361, 1.940) ( 19.610, 13.361, 1.940) ( 0.00, 0.00, 0.00)
177: electro ( 0.171, -2.004, 0.309) ( 0.171, -2.004, 0.309) ( 0.00, 0.00, 0.00)
177: 27 (-46.185, -30.348, -10.099) (-46.161, -30.324, -10.085) ( 0.05, 0.08, 0.13)
177: bond ( -9.157, -5.246, -10.804) ( -9.139, -5.228, -10.797) ( 0.20, 0.34, 0.06)
177: angle (-45.617, -31.019, -1.758) (-45.611, -31.014, -1.751) ( 0.01, 0.02, 0.35)
177: torsion ( -5.884, -3.666, -0.502) ( -5.884, -3.666, -0.501) ( 0.00, 0.01, 0.03)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 12.543, 7.362, 1.613) ( 12.543, 7.362, 1.613) ( 0.00, 0.00, 0.00)
177: electro ( 1.930, 2.221, 1.352) ( 1.930, 2.221, 1.352) ( 0.00, 0.00, 0.00)
177: 28 ( -0.909, -12.252, 5.767) ( -0.906, -12.248, 5.779) ( 0.28, 0.03, 0.21)
177: bond ( 1.926, -4.995, 11.194) ( 1.926, -4.992, 11.206) ( 0.02, 0.05, 0.10)
177: angle ( -0.582, -7.258, -3.133) ( -0.579, -7.256, -3.133) ( 0.15, 0.02, 0.01)
177: torsion ( -0.574, -4.249, -1.795) ( -0.574, -4.249, -1.795) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.864, 3.876, -0.368) ( -0.864, 3.876, -0.368) ( 0.00, 0.00, 0.00)
177: electro ( -0.815, 0.373, -0.131) ( -0.815, 0.373, -0.131) ( 0.00, 0.00, 0.00)
177: 29 ( -1.215, -6.423, -1.688) ( -1.213, -6.414, -1.680) ( 0.23, 0.14, 0.43)
177: bond ( -0.358, -5.027, -4.340) ( -0.358, -5.019, -4.334) ( 0.00, 0.16, 0.14)
177: angle ( -0.867, -3.780, 4.445) ( -0.864, -3.779, 4.447) ( 0.23, 0.02, 0.03)
177: torsion ( 0.009, 1.724, -1.997) ( 0.009, 1.724, -1.997) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 0.354, 0.043, -0.205) ( 0.354, 0.043, -0.205) ( 0.00, 0.00, 0.00)
177: electro ( -0.353, 0.616, 0.409) ( -0.353, 0.616, 0.409) ( 0.00, 0.00, 0.00)
177: 30 ( -6.845, 0.913, 1.976) ( -6.834, 0.918, 1.978) ( 0.16, 0.52, 0.12)
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61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3b9j_290.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3b9m_azz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3b9x_nos.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ba8_3b8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ba9_3b9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3baa_3ba.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bab_3bd.sdf
177: bond ( -5.928, 3.515, -0.385) ( -5.918, 3.519, -0.385) ( 0.17, 0.10, 0.00)
177: angle ( -1.889, -2.662, 4.706) ( -1.888, -2.660, 4.708) ( 0.03, 0.07, 0.05)
177: torsion ( 0.545, 0.691, -2.056) ( 0.545, 0.691, -2.056) ( 0.00, 0.00, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 0.142, 0.376, -0.048) ( 0.142, 0.376, -0.048) ( 0.00, 0.00, 0.00)
177: electro ( 0.286, -1.007, -0.241) ( 0.286, -1.007, -0.241) ( 0.00, 0.00, 0.00)
177: 31 ( -8.087, -2.126, 10.829) ( -8.084, -2.122, 10.842) ( 0.03, 0.18, 0.12)
177: bond ( 1.295, -3.749, 11.836) ( 1.296, -3.748, 11.849) ( 0.02, 0.04, 0.11)
177: angle ( -7.992, 2.748, 1.743) ( -7.990, 2.750, 1.744) ( 0.03, 0.08, 0.01)
177: torsion ( -3.829, 1.331, 0.840) ( -3.829, 1.331, 0.840) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 2.640, -1.381, -2.928) ( 2.640, -1.381, -2.928) ( 0.00, 0.00, 0.00)
177: electro ( -0.202, -1.073, -0.663) ( -0.202, -1.073, -0.663) ( 0.00, 0.00, 0.00)
177: 32 ( 3.782, -2.362, 12.697) ( 3.792, -2.354, 12.701) ( 0.25, 0.34, 0.03)
177: bond ( -2.410, -2.075, 1.208) ( -2.402, -2.069, 1.210) ( 0.34, 0.30, 0.17)
177: angle ( 2.377, 0.318, 5.268) ( 2.378, 0.320, 5.269) ( 0.04, 0.06, 0.02)
177: torsion ( 3.459, -0.401, 6.184) ( 3.460, -0.401, 6.184) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.196, -0.114, -0.019) ( -0.196, -0.114, -0.019) ( 0.00, 0.00, 0.00)
177: electro ( 0.552, -0.089, 0.057) ( 0.552, -0.089, 0.057) ( 0.00, 0.00, 0.00)
177: 33 ( 14.707, 15.392, 24.561) ( 14.712, 15.418, 24.561) ( 0.03, 0.17, 0.00)
177: bond ( 2.460, 14.832, -0.289) ( 2.461, 14.859, -0.288) ( 0.03, 0.18, 0.00)
177: angle ( 44.102, -7.196, 5.657) ( 44.106, -7.196, 5.657) ( 0.01, 0.00, 0.00)
177: torsion ( -3.348, 1.119, 29.067) ( -3.348, 1.119, 29.067) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw (-13.195, -1.613, -5.003) (-13.195, -1.613, -5.003) ( 0.00, 0.00, 0.00)
177: electro (-15.312, 8.249, -4.872) (-15.312, 8.249, -4.872) ( 0.00, 0.00, 0.00)
177: 34 ( 90.156, -169.662, 6.911) ( 90.180, -169.641, 6.913) ( 0.03, 0.01, 0.03)
177: bond (113.119, -119.745, 19.428) (113.140, -119.731, 19.429) ( 0.02, 0.01, 0.01)
177: angle ( 20.434, -27.807, 4.485) ( 20.435, -27.801, 4.485) ( 0.01, 0.02, 0.01)
177: torsion ( 2.332, -0.887, -19.412) ( 2.332, -0.887, -19.411) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw (-42.736, -28.761, 6.436) (-42.735, -28.761, 6.436) ( 0.00, 0.00, 0.00)
177: electro ( -2.992, 7.539, -4.026) ( -2.992, 7.539, -4.026) ( 0.00, 0.00, 0.00)
177: 35 ( 2.054, 31.026, -2.404) ( 2.065, 31.033, -2.403) ( 0.51, 0.02, 0.03)
177: bond ( 17.628, 13.996, 1.112) ( 17.637, 14.002, 1.112) ( 0.05, 0.04, 0.01)
177: angle (-21.183, 26.990, -3.906) (-21.182, 26.991, -3.906) ( 0.00, 0.00, 0.00)
177: torsion ( 0.171, -0.091, -1.558) ( 0.171, -0.091, -1.558) ( 0.00, 0.00, 0.03)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: electro ( 5.438, -9.868, 1.948) ( 5.438, -9.868, 1.948) ( 0.00, 0.00, 0.00)
177: 36 ( 19.874, -0.962, -15.567) ( 19.910, -0.941, -15.541) ( 0.18, 2.01, 0.17)
177: bond ( 20.777, -25.063, -11.073) ( 20.805, -25.050, -11.056) ( 0.13, 0.05, 0.15)
177: angle ( 2.785, 15.055, -3.975) ( 2.794, 15.063, -3.965) ( 0.31, 0.06, 0.25)
177: torsion ( -5.968, 1.304, -1.007) ( -5.968, 1.303, -1.007) ( 0.00, 0.03, 0.02)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bbt_fmm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bc3_opt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bc5_zaa.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bdj_141.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bdk_dno.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3be2_raj.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3be9_p04.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bea_ixh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bej_muf.sdf
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 2.063, 8.544, 0.466) ( 2.063, 8.544, 0.466) ( 0.00, 0.00, 0.00)
177: electro ( 0.216, -0.802, 0.022) ( 0.216, -0.802, 0.022) ( 0.00, 0.00, 0.00)
177: 37 ( -5.930, -4.258, -25.737) ( -5.904, -4.232, -25.705) ( 0.43, 0.61, 0.13)
177: bond ( -2.461, -26.438, -16.460) ( -2.444, -26.421, -16.438) ( 0.72, 0.07, 0.13)
177: angle ( -1.129, 12.699, -13.147) ( -1.122, 12.708, -13.137) ( 0.68, 0.07, 0.08)
177: torsion ( 4.307, 3.398, 2.906) ( 4.307, 3.398, 2.906) ( 0.01, 0.01, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -6.798, 6.828, 1.015) ( -6.798, 6.828, 1.015) ( 0.00, 0.00, 0.00)
177: electro ( 0.152, -0.745, -0.051) ( 0.152, -0.745, -0.051) ( 0.00, 0.00, 0.00)
177: 38 ( 1.190, 5.045, -6.234) ( 1.194, 5.051, -6.225) ( 0.39, 0.12, 0.13)
177: bond ( -2.309, 4.051, -4.780) ( -2.307, 4.057, -4.773) ( 0.07, 0.13, 0.15)
177: angle ( 1.551, 1.029, 0.123) ( 1.554, 1.029, 0.124) ( 0.19, 0.07, 0.01)
177: torsion ( 3.107, -0.067, -1.559) ( 3.106, -0.067, -1.559) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.931, -0.156, 0.009) ( -0.931, -0.156, 0.009) ( 0.00, 0.00, 0.00)
177: electro ( -0.227, 0.189, -0.027) ( -0.227, 0.189, -0.027) ( 0.00, 0.00, 0.00)
177: 39 ( -2.417, -7.673, 6.179) ( -2.408, -7.670, 6.186) ( 0.35, 0.04, 0.13)
177: bond ( -4.552, -1.713, 4.541) ( -4.546, -1.712, 4.548) ( 0.15, 0.05, 0.15)
177: angle ( 1.497, -7.841, -1.454) ( 1.498, -7.839, -1.453) ( 0.12, 0.02, 0.08)
177: torsion ( 2.759, -1.370, 2.242) ( 2.759, -1.370, 2.242) ( 0.00, 0.01, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -2.001, 3.070, 0.732) ( -2.001, 3.070, 0.732) ( 0.00, 0.00, 0.00)
177: electro ( -0.119, 0.181, 0.117) ( -0.119, 0.181, 0.117) ( 0.00, 0.00, 0.00)
177: 40 ( 2.495, 5.396, -5.771) ( 2.500, 5.404, -5.765) ( 0.21, 0.15, 0.09)
177: bond ( 3.908, 5.356, -3.020) ( 3.913, 5.364, -3.017) ( 0.11, 0.15, 0.08)
177: angle ( -1.013, 0.507, -0.412) ( -1.012, 0.508, -0.409) ( 0.12, 0.03, 0.12)
177: torsion ( -1.277, -0.746, -2.982) ( -1.277, -0.746, -2.982) ( 0.01, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 0.905, 0.007, 0.589) ( 0.905, 0.007, 0.589) ( 0.00, 0.00, 0.00)
177: electro ( -0.029, 0.272, 0.054) ( -0.029, 0.272, 0.054) ( 0.00, 0.00, 0.00)
177: 41 ( -0.002, -4.405, 6.787) ( 0.000, -4.402, 6.801) ( 0.00, 0.06, 0.20)
177: bond ( 1.119, -0.900, 5.841) ( 1.120, -0.900, 5.855) ( 0.04, 0.03, 0.23)
177: angle ( 0.861, -2.684, -0.577) ( 0.863, -2.682, -0.577) ( 0.19, 0.09, 0.00)
177: torsion ( -2.950, -2.613, 0.162) ( -2.950, -2.613, 0.162) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 1.125, 1.757, 1.262) ( 1.125, 1.757, 1.262) ( 0.00, 0.00, 0.00)
177: electro ( -0.157, 0.035, 0.098) ( -0.157, 0.035, 0.098) ( 0.00, 0.00, 0.00)
177: 42 ( 8.231, -46.377, 3.047) ( 8.233, -46.373, 3.061) ( 0.03, 0.01, 0.43)
177: bond ( -1.187, -0.100, 3.673) ( -1.186, -0.100, 3.686) ( 0.12, 0.00, 0.36)
177: angle ( 9.928, -50.673, 1.815) ( 9.929, -50.669, 1.815) ( 0.01, 0.01, 0.00)
177: torsion ( -0.764, 3.743, -0.144) ( -0.764, 3.743, -0.144) ( 0.01, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 0.037, -0.220, -0.845) ( 0.037, -0.220, -0.844) ( 0.00, 0.00, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bel_pox.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ben_leh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bet_ctf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bfi_ndu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bg8_inh.sdf
178: vdw ( -2.230, -1.064, -4.099) ( -2.230, -1.064, -4.099) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 42 (-763.780, 211.175, 129.863) (-763.686, 211.256, 129.900) ( 0.01, 0.04, 0.03)
178: bond (-760.656, 208.396, 131.714) (-760.571, 208.466, 131.744) ( 0.01, 0.03, 0.02)
178: angle ( 0.436, 0.202, 0.101) ( 0.445, 0.212, 0.107) ( 0.37, 0.20, 0.06)
178: torsion ( 0.042, 0.042, -0.074) ( 0.042, 0.043, -0.072) ( 0.00, 0.00, 0.01)
178: vdw ( -3.603, 2.535, -1.879) ( -3.603, 2.535, -1.878) ( 0.00, 0.01, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 43 (475.989, -552.554, -341.903) (476.081, -552.499, -341.837) ( 0.02, 0.01, 0.02)
178: bond (473.237, -551.537, -337.801) (473.318, -551.490, -337.743) ( 0.02, 0.01, 0.02)
178: angle ( 0.489, 0.094, -0.043) ( 0.499, 0.101, -0.035) ( 0.50, 0.06, 0.03)
178: torsion ( 0.033, -0.048, 0.040) ( 0.034, -0.046, 0.041) ( 0.00, 0.01, 0.00)
178: vdw ( 2.230, -1.064, -4.099) ( 2.230, -1.064, -4.099) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 44 (129.863, 763.591, -211.337) (129.900, 763.686, -211.256) ( 0.03, 0.01, 0.04)
178: bond (131.714, 760.485, -208.536) (131.744, 760.571, -208.466) ( 0.02, 0.01, 0.03)
178: angle ( 0.101, -0.453, -0.222) ( 0.107, -0.445, -0.212) ( 0.06, 0.38, 0.22)
178: torsion ( -0.074, -0.043, -0.044) ( -0.072, -0.042, -0.043) ( 0.01, 0.00, 0.00)
178: vdw ( -1.879, 3.603, -2.535) ( -1.878, 3.603, -2.535) ( 0.00, 0.00, 0.01)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 45 (-129.938, 763.591, -211.337) (-129.900, 763.686, -211.256) ( 0.03, 0.01, 0.04)
178: bond (-131.774, 760.485, -208.536) (-131.744, 760.571, -208.466) ( 0.02, 0.01, 0.03)
178: angle ( -0.114, -0.453, -0.222) ( -0.107, -0.445, -0.212) ( 0.07, 0.38, 0.22)
178: torsion ( 0.071, -0.043, -0.044) ( 0.072, -0.042, -0.043) ( 0.01, 0.00, 0.00)
178: vdw ( 1.878, 3.603, -2.535) ( 1.878, 3.603, -2.535) ( 0.00, 0.00, 0.01)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 46 (129.863, -763.780, -211.337) (129.900, -763.686, -211.256) ( 0.03, 0.01, 0.04)
178: bond (131.714, -760.656, -208.536) (131.744, -760.571, -208.466) ( 0.02, 0.01, 0.03)
178: angle ( 0.101, 0.436, -0.222) ( 0.107, 0.445, -0.212) ( 0.06, 0.37, 0.22)
178: torsion ( -0.074, 0.042, -0.044) ( -0.072, 0.042, -0.043) ( 0.01, 0.00, 0.00)
178: vdw ( -1.879, -3.603, -2.535) ( -1.878, -3.603, -2.535) ( 0.00, 0.00, 0.01)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 47 (-341.903, -476.173, 552.444) (-341.837, -476.081, 552.499) ( 0.02, 0.02, 0.01)
178: bond (-337.801, -473.399, 551.443) (-337.743, -473.318, 551.490) ( 0.02, 0.02, 0.01)
178: angle ( -0.043, -0.509, -0.107) ( -0.035, -0.499, -0.101) ( 0.03, 0.52, 0.07)
178: torsion ( 0.040, -0.034, 0.045) ( 0.041, -0.034, 0.046) ( 0.00, 0.00, 0.01)
178: vdw ( -4.099, -2.230, 1.064) ( -4.099, -2.230, 1.064) ( 0.00, 0.01, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 48 (-423.091, -0.090, -682.022) (-423.070, -0.000, -681.921) ( 0.01, 0.82, 0.01)
178: bond (-423.243, -0.078, -677.189) (-423.228, 0.000, -677.098) ( 0.00, 0.61, 0.01)
178: angle ( -0.295, -0.011, -0.091) ( -0.291, 0.000, -0.082) ( 0.12, 0.01, 0.09)
178: torsion ( -0.052, -0.001, 0.015) ( -0.050, -0.000, 0.015) ( 0.01, 0.00, 0.00)
178: vdw ( 0.499, -0.000, -4.757) ( 0.499, 0.000, -4.757) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bgb_ljg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bgc_ljh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bgl_rid.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bgp_vx1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bgq_vx2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bgx_mef.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bgz_vx3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bhe_bzn.sdf
177: electro ( 0.217, 0.873, -1.452) ( 0.217, 0.873, -1.452) ( 0.00, 0.00, 0.00)
177: ok 24 # gradients
177: ok 25 # energy
177:
177: V A L I D A T E G R A D I E N T S
177:
177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
177: ----------------------------------------------------------------------------------------
177: 1 ( 15.644, 125.382, 8.490) ( 15.677, 125.410, 8.493) ( 0.22, 0.02, 0.04)
177: bond ( 17.373, 73.022, 6.267) ( 17.401, 73.042, 6.267) ( 0.16, 0.03, 0.01)
177: angle ( -2.709, 52.504, 2.697) ( -2.703, 52.513, 2.697) ( 0.24, 0.02, 0.00)
177: torsion ( 0.078, 0.026, -0.588) ( 0.078, 0.026, -0.585) ( 0.00, 0.00, 0.19)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 0.913, -0.143, 0.026) ( 0.913, -0.143, 0.026) ( 0.00, 0.00, 0.00)
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177: 5 (-65.626, 46.637, -7.647) (-65.598, 46.667, -7.621) ( 0.04, 0.06, 0.35)
177: bond ( 38.092, -28.282, -8.383) ( 38.111, -28.263, -8.364) ( 0.05, 0.07, 0.22)
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177: electro ( 0.721, 0.593, -0.712) ( 0.721, 0.593, -0.712) ( 0.00, 0.00, 0.00)
177: 6 (-84.995, -79.051, -15.103) (-84.981, -79.036, -15.103) ( 0.02, 0.02, 0.00)
177: bond (-74.810, -76.213, -12.570) (-74.799, -76.202, -12.571) ( 0.02, 0.01, 0.00)
177: angle ( -9.506, -4.523, -1.871) ( -9.504, -4.519, -1.871) ( 0.02, 0.07, 0.00)
177: torsion ( 0.115, 0.059, -0.989) ( 0.115, 0.059, -0.989) ( 0.00, 0.00, 0.05)
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177: vdw ( -0.736, 1.636, -0.101) ( -0.735, 1.636, -0.101) ( 0.00, 0.00, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bhh_5cp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bhm_ab3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bhm_ahe.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bhx_bhx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bi1_3bi.sdf
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177: bond ( 40.914, 20.980, 56.184) ( 40.932, 20.998, 56.189) ( 0.04, 0.09, 0.01)
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177: torsion ( 2.866, -3.976, -5.494) ( 2.866, -3.976, -5.493) ( 0.01, 0.00, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
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177: electro ( -5.103, -6.765, 1.515) ( -5.103, -6.765, 1.515) ( 0.00, 0.00, 0.00)
177: 8 ( 12.564, -6.466, 0.379) ( 12.567, -6.454, 0.384) ( 0.02, 0.18, 0.18)
177: bond ( -0.079, -3.442, 1.689) ( -0.079, -3.431, 1.692) ( 0.00, 0.33, 0.16)
177: angle ( 28.794, -4.274, -7.318) ( 28.796, -4.274, -7.316) ( 0.01, 0.01, 0.03)
177: torsion ( 0.796, 0.380, 0.808) ( 0.796, 0.380, 0.808) ( 0.00, 0.00, 0.00)
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177: 9 ( 11.619, -5.680, -13.501) ( 11.622, -5.677, -13.487) ( 0.03, 0.05, 0.10)
177: bond ( -2.283, -2.038, -14.456) ( -2.282, -2.038, -14.442) ( 0.02, 0.02, 0.09)
177: angle ( 19.832, -7.343, -2.099) ( 19.834, -7.341, -2.099) ( 0.01, 0.03, 0.00)
177: torsion ( -0.663, -0.886, 0.230) ( -0.663, -0.885, 0.230) ( 0.00, 0.01, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -4.080, 3.773, 2.609) ( -4.080, 3.773, 2.609) ( 0.00, 0.00, 0.00)
177: electro ( -1.186, 0.814, 0.214) ( -1.186, 0.814, 0.214) ( 0.00, 0.00, 0.00)
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177: angle ( 31.272, -66.499, 22.060) ( 31.282, -66.490, 22.068) ( 0.03, 0.01, 0.03)
177: torsion ( 1.847, -0.313, 1.869) ( 1.847, -0.313, 1.869) ( 0.02, 0.00, 0.02)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 10.372, -24.536, 3.728) ( 10.372, -24.536, 3.728) ( 0.01, 0.00, 0.00)
177: electro ( 0.025, 0.045, -0.052) ( 0.025, 0.045, -0.052) ( 0.00, 0.00, 0.00)
177: 11 ( 41.115, 31.887, -3.911) ( 41.142, 31.915, -3.885) ( 0.07, 0.09, 0.66)
177: bond ( 43.968, -11.102, 3.079) ( 43.986, -11.083, 3.097) ( 0.04, 0.17, 0.60)
177: angle ( -1.014, 54.715, -13.618) ( -1.005, 54.724, -13.611) ( 0.92, 0.02, 0.05)
177: torsion ( -1.031, -0.193, 8.022) ( -1.031, -0.193, 8.023) ( 0.00, 0.00, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.822, -11.659, -1.434) ( -0.822, -11.658, -1.434) ( 0.00, 0.00, 0.00)
177: electro ( 0.014, 0.126, 0.040) ( 0.014, 0.126, 0.040) ( 0.00, 0.00, 0.00)
177: 12 ( 3.568, 15.659, -4.221) ( 3.576, 15.666, -4.218) ( 0.25, 0.05, 0.08)
177: bond ( -4.418, 3.835, 1.873) ( -4.410, 3.841, 1.875) ( 0.16, 0.14, 0.07)
177: angle ( 15.924, 23.570, -10.828) ( 15.925, 23.571, -10.826) ( 0.01, 0.01, 0.02)
177: torsion ( -1.226, -2.564, 2.369) ( -1.226, -2.564, 2.369) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -6.828, -8.424, 2.591) ( -6.828, -8.423, 2.591) ( 0.00, 0.00, 0.00)
177: electro ( 0.116, -0.758, -0.227) ( 0.116, -0.758, -0.227) ( 0.00, 0.00, 0.00)
177: 13 ( -7.792, 7.327, -12.878) ( -7.790, 7.330, -12.864) ( 0.03, 0.04, 0.11)
177: bond ( -1.370, -1.218, -16.275) ( -1.370, -1.218, -16.261) ( 0.01, 0.01, 0.09)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bi2_297.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bi4_298.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bi5_dia.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bi6_396.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3biz_61e.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bjc_wan.sdf
177: angle ( -7.318, 10.209, -0.149) ( -7.316, 10.212, -0.149) ( 0.03, 0.02, 0.00)
177: torsion ( -1.000, 4.473, -0.251) ( -1.000, 4.473, -0.251) ( 0.01, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
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177: electro ( -0.261, -1.134, 0.390) ( -0.261, -1.134, 0.390) ( 0.00, 0.00, 0.00)
177: 14 ( 1.114, 2.225, 12.550) ( 1.117, 2.229, 12.563) ( 0.24, 0.19, 0.10)
177: bond ( -0.918, 5.582, 12.387) ( -0.918, 5.584, 12.399) ( 0.01, 0.04, 0.09)
177: angle ( 4.322, -6.752, 3.360) ( 4.325, -6.750, 3.361) ( 0.06, 0.03, 0.01)
177: torsion ( -1.605, 4.216, -2.018) ( -1.605, 4.216, -2.018) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.450, -1.094, -1.045) ( -0.449, -1.094, -1.045) ( 0.00, 0.00, 0.00)
177: electro ( -0.235, 0.273, -0.135) ( -0.235, 0.273, -0.135) ( 0.00, 0.00, 0.00)
177: 15 ( 0.602, 4.550, -10.731) ( 0.605, 4.559, -10.723) ( 0.18, 0.19, 0.07)
177: bond ( 2.067, 8.217, -7.378) ( 2.068, 8.225, -7.372) ( 0.03, 0.09, 0.08)
177: angle ( -3.740, 0.483, -0.510) ( -3.737, 0.484, -0.509) ( 0.06, 0.05, 0.06)
177: torsion ( 2.245, -3.016, -2.735) ( 2.245, -3.016, -2.735) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 0.402, -1.119, 0.139) ( 0.402, -1.119, 0.139) ( 0.00, 0.00, 0.00)
177: electro ( -0.373, -0.015, -0.247) ( -0.373, -0.015, -0.247) ( 0.00, 0.00, 0.00)
177: 16 (-12.334, -24.086, -1.982) (-12.320, -24.082, -1.981) ( 0.11, 0.02, 0.05)
177: bond ( -5.657, 1.477, -0.634) ( -5.643, 1.478, -0.634) ( 0.24, 0.06, 0.01)
177: angle ( -6.330, -25.114, -2.201) ( -6.330, -25.111, -2.201) ( 0.00, 0.01, 0.00)
177: torsion ( -0.132, -0.056, 1.045) ( -0.132, -0.056, 1.045) ( 0.00, 0.00, 0.09)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 0.071, -0.141, -0.005) ( 0.072, -0.141, -0.005) ( 0.00, 0.00, 0.00)
177: electro ( -0.286, -0.251, -0.186) ( -0.286, -0.251, -0.186) ( 0.00, 0.00, 0.00)
177: 17 ( 17.663, 7.046, 3.608) ( 17.667, 7.061, 3.610) ( 0.02, 0.21, 0.04)
177: bond ( -0.471, 5.579, 0.247) ( -0.471, 5.593, 0.247) ( 0.00, 0.26, 0.00)
177: angle ( 18.656, 1.475, 2.171) ( 18.659, 1.475, 2.171) ( 0.02, 0.00, 0.00)
177: torsion ( -0.179, -0.085, 1.574) ( -0.178, -0.085, 1.575) ( 0.00, 0.00, 0.10)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.455, 0.245, -0.061) ( -0.455, 0.245, -0.061) ( 0.00, 0.00, 0.00)
177: electro ( 0.112, -0.167, -0.323) ( 0.112, -0.167, -0.323) ( 0.00, 0.00, 0.00)
177: 18 (-13.242, 87.357, -29.874) (-13.213, 87.386, -29.846) ( 0.22, 0.03, 0.09)
177: bond (-34.100, 60.048, -72.323) (-34.081, 60.067, -72.305) ( 0.06, 0.03, 0.03)
177: angle ( 20.407, 22.661, 45.180) ( 20.415, 22.670, 45.189) ( 0.04, 0.04, 0.02)
177: torsion ( -1.100, -1.323, 1.620) ( -1.100, -1.322, 1.620) ( 0.03, 0.05, 0.02)
177: oop ( 0.091, 0.116, 0.000) ( 0.091, 0.116, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.333, 7.454, -6.595) ( -0.332, 7.454, -6.594) ( 0.01, 0.00, 0.00)
177: electro ( 1.794, -1.599, 2.243) ( 1.794, -1.599, 2.243) ( 0.00, 0.00, 0.00)
177: 19 ( 29.669, -31.984, -46.828) ( 29.694, -31.966, -46.791) ( 0.09, 0.06, 0.08)
177: bond ( 26.636, -22.059, -27.238) ( 26.652, -22.049, -27.209) ( 0.06, 0.05, 0.11)
177: angle ( 5.202, -28.237, -23.056) ( 5.209, -28.232, -23.047) ( 0.13, 0.02, 0.04)
177: torsion ( -1.939, -2.164, -0.218) ( -1.937, -2.161, -0.218) ( 0.09, 0.13, 0.00)
177: oop ( -0.059, -0.068, 0.005) ( -0.058, -0.068, 0.005) ( 0.00, 0.00, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bk0_cnu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bki_fqx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bkk_kaf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bkl_kaw.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bl1_bl1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bl7_dd1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bl9_dd2.sdf
177: vdw ( -0.171, 20.586, 3.668) ( -0.170, 20.586, 3.668) ( 0.01, 0.00, 0.00)
177: electro ( -0.001, -0.042, 0.010) ( -0.001, -0.042, 0.010) ( 0.00, 0.00, 0.00)
177: 20 ( -0.167, -60.187, 5.067) ( -0.150, -60.151, 5.095) ( 0.28, 0.06, 0.56)
177: bond (-13.335, -59.208, 11.009) (-13.323, -59.181, 11.030) ( 0.09, 0.05, 0.19)
177: angle (-17.127, -8.764, -10.876) (-17.123, -8.755, -10.870) ( 0.02, 0.10, 0.06)
177: torsion ( 0.375, -0.371, -0.858) ( 0.375, -0.371, -0.858) ( 0.02, 0.00, 0.02)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 22.586, 9.292, 2.173) ( 22.587, 9.293, 2.173) ( 0.00, 0.00, 0.01)
177: electro ( 7.334, -1.138, 3.619) ( 7.334, -1.138, 3.619) ( 0.00, 0.00, 0.00)
177: 21 ( 4.402, -4.198, -11.567) ( 4.405, -4.195, -11.553) ( 0.07, 0.07, 0.12)
177: bond ( -0.975, -1.277, -9.190) ( -0.975, -1.276, -9.176) ( 0.02, 0.02, 0.15)
177: angle ( 11.082, -14.956, 0.902) ( 11.085, -14.954, 0.903) ( 0.02, 0.02, 0.01)
177: torsion ( -0.864, -1.105, 0.245) ( -0.864, -1.104, 0.245) ( 0.00, 0.01, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -7.242, 11.589, -2.591) ( -7.242, 11.589, -2.591) ( 0.01, 0.00, 0.00)
177: electro ( 2.400, 1.551, -0.934) ( 2.400, 1.551, -0.934) ( 0.00, 0.00, 0.00)
177: 22 ( -5.881, 3.913, 18.792) ( -5.855, 3.931, 18.829) ( 0.44, 0.45, 0.20)
177: bond ( 14.134, -9.305, 74.126) ( 14.151, -9.296, 74.154) ( 0.12, 0.11, 0.04)
177: angle (-12.973, 9.627, -31.669) (-12.967, 9.631, -31.661) ( 0.05, 0.04, 0.03)
177: torsion ( 1.582, 1.882, 0.008) ( 1.584, 1.886, 0.008) ( 0.12, 0.20, 0.00)
177: oop ( 0.113, 0.142, 0.000) ( 0.113, 0.142, 0.000) ( 0.00, 0.01, 0.00)
177: vdw (-10.457, 3.861, -23.405) (-10.457, 3.861, -23.404) ( 0.00, 0.01, 0.00)
177: electro ( 1.720, -2.294, -0.268) ( 1.720, -2.294, -0.268) ( 0.00, 0.00, 0.00)
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177: bond (-21.743, 16.102, 21.542) (-21.724, 16.113, 21.567) ( 0.09, 0.07, 0.11)
177: angle ( 6.141, -4.220, 14.969) ( 6.146, -4.217, 14.978) ( 0.08, 0.07, 0.06)
177: torsion ( -0.978, -1.333, 0.050) ( -0.976, -1.329, 0.050) ( 0.20, 0.28, 0.00)
177: oop ( -0.037, -0.048, -0.000) ( -0.037, -0.048, -0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 2.075, -1.504, -26.495) ( 2.075, -1.504, -26.494) ( 0.00, 0.00, 0.00)
177: electro ( 0.673, -0.510, 0.273) ( 0.673, -0.510, 0.273) ( 0.00, 0.00, 0.00)
177: 24 ( -2.882, 2.485, 6.856) ( -2.857, 2.502, 6.893) ( 0.86, 0.69, 0.55)
177: bond ( -9.995, 7.266, 14.600) ( -9.979, 7.275, 14.630) ( 0.16, 0.13, 0.20)
177: angle ( -9.417, 7.281, 0.557) ( -9.411, 7.285, 0.565) ( 0.06, 0.05, 0.46)
177: torsion ( 0.613, 0.764, 0.016) ( 0.615, 0.768, 0.016) ( 0.13, 0.28, 0.00)
177: oop ( -0.209, -0.275, -0.005) ( -0.208, -0.274, -0.005) ( 0.01, 0.01, 0.00)
177: vdw ( 16.237, -12.583, -8.371) ( 16.237, -12.583, -8.371) ( 0.00, 0.00, 0.00)
177: electro ( -0.111, 0.031, 0.058) ( -0.111, 0.031, 0.058) ( 0.00, 0.00, 0.00)
177: 25 (-13.655, 11.112, -5.298) (-13.630, 11.129, -5.261) ( 0.18, 0.16, 0.70)
177: bond (-36.528, 28.512, 0.130) (-36.511, 28.523, 0.158) ( 0.05, 0.04, 0.36)
177: angle ( 5.526, -3.478, -23.723) ( 5.531, -3.475, -23.714) ( 0.10, 0.10, 0.04)
177: torsion ( -0.331, -0.396, 0.008) ( -0.329, -0.392, 0.008) ( 0.07, 0.14, 0.00)
177: oop ( 0.226, 0.291, 0.007) ( 0.227, 0.292, 0.007) ( 0.01, 0.01, 0.00)
177: vdw ( 17.509, -13.776, 18.233) ( 17.510, -13.776, 18.233) ( 0.00, 0.00, 0.00)
177: electro ( -0.058, -0.042, 0.047) ( -0.058, -0.042, 0.047) ( 0.00, 0.00, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bla_dd3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3blb_swa.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bll_bpq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3blq_atp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3blr_cpb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bmy_cxz.sdf
177: 26 ( 11.326, -10.841, -10.424) ( 11.351, -10.824, -10.389) ( 0.22, 0.16, 0.33)
177: bond (-10.517, 8.981, -69.682) (-10.498, 8.993, -69.658) ( 0.18, 0.13, 0.03)
177: angle ( 24.194, -18.411, 33.216) ( 24.197, -18.409, 33.227) ( 0.01, 0.01, 0.03)
177: torsion ( -2.207, -3.030, -0.271) ( -2.206, -3.027, -0.271) ( 0.08, 0.09, 0.00)
177: oop ( -0.486, -0.621, -0.019) ( -0.485, -0.620, -0.019) ( 0.01, 0.02, 0.00)
177: vdw ( 0.550, 1.323, 26.631) ( 0.550, 1.323, 26.631) ( 0.00, 0.00, 0.00)
177: electro ( -0.207, 0.917, -0.300) ( -0.207, 0.917, -0.300) ( 0.00, 0.00, 0.00)
177: 27 ( 2.749, 1.070, 9.025) ( 2.757, 1.075, 9.033) ( 0.26, 0.44, 0.09)
177: bond ( 3.982, -2.885, 4.072) ( 3.988, -2.882, 4.078) ( 0.14, 0.10, 0.14)
177: angle ( -7.527, 5.758, 11.429) ( -7.527, 5.758, 11.431) ( 0.01, 0.01, 0.02)
177: torsion ( 4.283, 5.791, -0.095) ( 4.284, 5.792, -0.095) ( 0.01, 0.02, 0.00)
177: oop ( 0.007, 0.010, -0.000) ( 0.007, 0.010, -0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 5.020, -10.163, -7.420) ( 5.020, -10.163, -7.420) ( 0.00, 0.00, 0.00)
177: electro ( -3.016, 2.559, 1.039) ( -3.016, 2.559, 1.039) ( 0.00, 0.00, 0.00)
177: 28 ( -1.597, 3.334, 2.891) ( -1.590, 3.339, 2.898) ( 0.44, 0.15, 0.26)
177: bond ( -1.478, 1.180, -1.445) ( -1.473, 1.184, -1.440) ( 0.38, 0.30, 0.37)
177: angle ( -3.422, 2.568, 5.608) ( -3.421, 2.569, 5.610) ( 0.02, 0.02, 0.04)
177: torsion ( 0.962, 1.225, 0.023) ( 0.962, 1.226, 0.023) ( 0.05, 0.07, 0.00)
177: oop ( 0.025, 0.031, 0.001) ( 0.025, 0.031, 0.001) ( 0.00, 0.00, 0.00)
177: vdw ( 2.500, -1.901, -1.857) ( 2.500, -1.901, -1.857) ( 0.00, 0.00, 0.00)
177: electro ( -0.183, 0.230, 0.561) ( -0.183, 0.230, 0.561) ( 0.00, 0.00, 0.00)
177: 29 ( -8.733, 10.082, 10.040) ( -8.731, 10.083, 10.053) ( 0.02, 0.01, 0.14)
177: bond ( 0.030, -0.009, -0.395) ( 0.030, -0.009, -0.381) ( 0.00, 0.00, 0.53)
177: angle (-24.364, 18.884, -2.337) (-24.363, 18.885, -2.337) ( 0.00, 0.00, 0.00)
177: torsion ( 2.811, 3.678, 0.138) ( 2.811, 3.678, 0.138) ( 0.01, 0.01, 0.00)
177: oop ( 0.174, 0.219, 0.009) ( 0.174, 0.219, 0.009) ( 0.00, 0.00, 0.00)
177: vdw ( 13.058, -12.723, 12.965) ( 13.058, -12.723, 12.965) ( 0.00, 0.00, 0.00)
177: electro ( -0.441, 0.033, -0.340) ( -0.441, 0.033, -0.340) ( 0.00, 0.00, 0.00)
177: 30 ( -0.964, -2.347, 0.145) ( -0.961, -2.344, 0.159) ( 0.28, 0.10, 0.21)
177: bond ( -0.121, 0.081, 1.060) ( -0.121, 0.082, 1.075) ( 0.00, 0.00, 1.33)
177: angle ( 0.934, -0.710, 0.159) ( 0.936, -0.709, 0.159) ( 0.20, 0.09, 0.00)
177: torsion ( -1.521, -2.022, -0.018) ( -1.520, -2.021, -0.018) ( 0.03, 0.04, 0.00)
177: oop ( 0.048, 0.063, 0.001) ( 0.048, 0.063, 0.001) ( 0.00, 0.00, 0.00)
177: vdw ( 0.034, -0.007, -0.386) ( 0.034, -0.007, -0.386) ( 0.00, 0.00, 0.00)
177: electro ( -0.338, 0.248, -0.671) ( -0.338, 0.248, -0.671) ( 0.00, 0.00, 0.00)
177: 31 ( -0.226, -0.578, -0.060) ( -0.218, -0.573, -0.055) ( 0.20, 0.33, 0.03)
177: bond ( -0.498, 0.367, 0.247) ( -0.491, 0.372, 0.249) ( 0.39, 0.17, 0.05)
177: angle ( 0.007, -0.017, 0.037) ( 0.008, -0.017, 0.040) ( 0.00, 0.00, 0.01)
177: torsion ( -0.479, -0.623, -0.015) ( -0.479, -0.622, -0.015) ( 0.02, 0.05, 0.00)
177: oop ( 0.104, 0.136, 0.002) ( 0.104, 0.136, 0.002) ( 0.00, 0.00, 0.00)
177: vdw ( 0.295, -0.221, -0.167) ( 0.295, -0.221, -0.167) ( 0.00, 0.00, 0.00)
177: electro ( 0.345, -0.221, -0.163) ( 0.345, -0.221, -0.163) ( 0.00, 0.00, 0.00)
177: 32 (-25.368, -58.445, -4.168) (-25.360, -58.428, -4.159) ( 0.03, 0.03, 0.21)
177: bond (-37.897, -54.343, -32.702) (-37.889, -54.328, -32.697) ( 0.02, 0.03, 0.02)
177: angle ( -0.340, 0.990, -1.257) ( -0.340, 0.992, -1.254) ( 0.01, 0.15, 0.18)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bnm_spj.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bnu_spz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bnz_c16.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bpr_olp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bqd_day.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bqf_ssm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bqm_bqm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bqn_bqn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bqr_4rb.sdf
177: torsion ( -0.962, 0.342, 0.547) ( -0.962, 0.342, 0.547) ( 0.01, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 19.496, -8.517, 36.588) ( 19.496, -8.517, 36.589) ( 0.00, 0.00, 0.00)
177: electro ( -5.665, 3.083, -7.343) ( -5.665, 3.083, -7.343) ( 0.00, 0.00, 0.00)
177: 33 ( 51.394, 5.706, 80.344) ( 51.402, 5.723, 80.362) ( 0.02, 0.30, 0.02)
177: bond ( 38.088, -37.097, 84.704) ( 38.092, -37.086, 84.720) ( 0.01, 0.03, 0.02)
177: angle ( 10.741, 8.517, 10.383) ( 10.744, 8.522, 10.385) ( 0.03, 0.06, 0.02)
177: torsion ( -4.202, 1.286, 2.601) ( -4.201, 1.286, 2.601) ( 0.02, 0.00, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 7.730, 29.919, -16.938) ( 7.730, 29.920, -16.938) ( 0.00, 0.00, 0.00)
177: electro ( -0.963, 3.081, -0.405) ( -0.963, 3.081, -0.405) ( 0.00, 0.00, 0.00)
177: 34 (-37.323, 42.276, -81.401) (-37.296, 42.302, -81.374) ( 0.07, 0.06, 0.03)
177: bond ( 0.211, 32.125, -12.515) ( 0.230, 32.142, -12.497) ( 0.40, 0.06, 0.14)
177: angle (-22.919, 5.660, -35.599) (-22.912, 5.669, -35.591) ( 0.03, 0.15, 0.02)
177: torsion ( 2.511, -1.101, -2.384) ( 2.511, -1.101, -2.384) ( 0.01, 0.00, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw (-17.970, 6.141, -32.380) (-17.970, 6.141, -32.379) ( 0.00, 0.00, 0.00)
177: electro ( 0.844, -0.549, 1.478) ( 0.844, -0.549, 1.478) ( 0.00, 0.00, 0.00)
177: 35 ( 1.767, 0.470, 1.804) ( 1.772, 0.473, 1.816) ( 0.28, 0.12, 0.62)
177: bond ( 1.023, 0.055, 1.841) ( 1.026, 0.055, 1.852) ( 0.32, 0.00, 0.58)
177: angle ( 0.771, 0.161, -0.434) ( 0.773, 0.164, -0.433) ( 0.12, 0.04, 0.02)
177: torsion ( -0.225, 0.060, 0.123) ( -0.225, 0.060, 0.123) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 0.081, -0.268, 0.349) ( 0.081, -0.268, 0.349) ( 0.00, 0.00, 0.00)
177: electro ( 0.117, 0.463, -0.075) ( 0.117, 0.463, -0.075) ( 0.00, 0.00, 0.00)
177: 36 ( 8.993, -2.785, 7.348) ( 8.998, -2.777, 7.354) ( 0.05, 0.27, 0.09)
177: bond ( 1.748, -2.436, -2.251) ( 1.751, -2.430, -2.246) ( 0.18, 0.24, 0.23)
177: angle ( 8.379, -4.308, 11.192) ( 8.381, -4.306, 11.194) ( 0.02, 0.03, 0.01)
177: torsion ( 0.616, 0.128, 0.342) ( 0.616, 0.128, 0.342) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -2.850, 3.192, -2.499) ( -2.850, 3.192, -2.499) ( 0.00, 0.00, 0.00)
177: electro ( 1.100, 0.638, 0.563) ( 1.100, 0.638, 0.563) ( 0.00, 0.00, 0.00)
177: 37 ( 3.026, -2.642, 10.074) ( 3.039, -2.638, 10.077) ( 0.42, 0.13, 0.03)
177: bond ( -2.126, -0.638, 0.376) ( -2.114, -0.637, 0.376) ( 0.59, 0.07, 0.02)
177: angle ( 4.279, -5.791, 14.230) ( 4.279, -5.789, 14.232) ( 0.01, 0.04, 0.01)
177: torsion ( 0.003, 0.027, 0.062) ( 0.003, 0.027, 0.062) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 0.227, 3.093, -5.770) ( 0.227, 3.093, -5.770) ( 0.00, 0.00, 0.00)
177: electro ( 0.644, 0.667, 1.176) ( 0.644, 0.667, 1.176) ( 0.00, 0.00, 0.00)
177: ok 26 # gradients
177: ok 27 # energy
177:
177: V A L I D A T E G R A D I E N T S
177:
177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
177: ----------------------------------------------------------------------------------------
177: 1 (102.152, -13.405, 11.295) (102.186, -13.368, 11.304) ( 0.03, 0.27, 0.08)
177: bond ( 65.430, 20.212, 18.860) ( 65.454, 20.239, 18.862) ( 0.04, 0.13, 0.01)
177: angle ( 64.222, -43.610, 6.621) ( 64.231, -43.601, 6.623) ( 0.01, 0.02, 0.03)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3br0_mgr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3br9_dey.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bsa_1pd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bsc_2pd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3btj_deq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bto_ssb.sdf
177: torsion ( 2.285, 1.864, -9.889) ( 2.285, 1.864, -9.885) ( 0.01, 0.01, 0.04)
177: oop ( 0.189, 0.204, -0.875) ( 0.189, 0.204, -0.875) ( 0.00, 0.00, 0.04)
177: vdw (-29.752, 8.101, -3.444) (-29.752, 8.101, -3.444) ( 0.00, 0.00, 0.00)
177: electro ( -0.221, -0.175, 0.022) ( -0.221, -0.175, 0.022) ( 0.00, 0.00, 0.00)
177: 2 (-25.215, 10.780, 89.099) (-25.178, 10.817, 89.109) ( 0.15, 0.34, 0.01)
177: bond ( 34.767, -49.738, 0.175) ( 34.796, -49.714, 0.179) ( 0.08, 0.05, 0.05)
177: angle (-51.090, 50.603, 44.964) (-51.083, 50.614, 44.966) ( 0.02, 0.02, 0.00)
177: torsion ( -1.548, -4.298, 27.297) ( -1.548, -4.297, 27.301) ( 0.01, 0.00, 0.02)
177: oop ( -0.242, -0.222, 0.947) ( -0.242, -0.222, 0.947) ( 0.00, 0.00, 0.01)
177: vdw ( -7.740, 18.047, 15.318) ( -7.740, 18.048, 15.318) ( 0.00, 0.01, 0.00)
177: electro ( 0.639, -3.612, 0.399) ( 0.639, -3.612, 0.399) ( 0.00, 0.00, 0.00)
177: 3 (-83.042, -36.318, -41.768) (-83.007, -36.282, -41.759) ( 0.04, 0.10, 0.02)
177: bond (-76.007, -41.054, -29.725) (-75.982, -41.028, -29.723) ( 0.03, 0.07, 0.01)
177: angle (-38.446, -15.726, -3.780) (-38.436, -15.717, -3.778) ( 0.02, 0.06, 0.06)
177: torsion ( 5.065, 4.006, -19.830) ( 5.065, 4.006, -19.826) ( 0.01, 0.00, 0.02)
177: oop ( 0.501, 0.462, -1.986) ( 0.501, 0.462, -1.986) ( 0.00, 0.00, 0.02)
177: vdw ( 25.385, 16.189, 13.419) ( 25.385, 16.190, 13.419) ( 0.00, 0.00, 0.00)
177: electro ( 0.460, -0.195, 0.134) ( 0.460, -0.195, 0.134) ( 0.00, 0.00, 0.00)
177: 4 (-42.844, -11.172, -19.259) (-42.811, -11.135, -19.250) ( 0.08, 0.33, 0.05)
177: bond (-90.014, 22.518, -18.593) (-89.992, 22.547, -18.589) ( 0.02, 0.13, 0.02)
177: angle ( 16.795, -23.416, -0.140) ( 16.805, -23.409, -0.139) ( 0.06, 0.03, 0.02)
177: torsion ( 2.668, 4.258, -3.869) ( 2.669, 4.258, -3.865) ( 0.01, 0.01, 0.10)
177: oop ( -0.169, -0.157, 0.678) ( -0.169, -0.157, 0.678) ( 0.00, 0.00, 0.00)
177: vdw ( 26.874, -14.207, 2.581) ( 26.875, -14.207, 2.581) ( 0.00, 0.00, 0.00)
177: electro ( 1.002, -0.167, 0.084) ( 1.002, -0.167, 0.084) ( 0.00, 0.00, 0.00)
177: 5 ( -1.994, 38.051, 22.985) ( -1.964, 38.071, 22.992) ( 1.50, 0.05, 0.03)
177: bond ( 11.228, 60.887, 19.043) ( 11.255, 60.898, 19.046) ( 0.25, 0.02, 0.02)
177: angle ( -4.676, 9.306, 0.092) ( -4.674, 9.314, 0.093) ( 0.04, 0.09, 0.00)
177: torsion ( -3.291, -3.459, 13.086) ( -3.290, -3.459, 13.089) ( 0.01, 0.01, 0.03)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -5.357, -25.900, -8.663) ( -5.357, -25.899, -8.663) ( 0.01, 0.00, 0.00)
177: electro ( 0.102, -2.783, -0.572) ( 0.102, -2.783, -0.572) ( 0.00, 0.00, 0.00)
177: 6 ( -4.575, -67.943, -17.081) ( -4.541, -67.907, -17.072) ( 0.76, 0.05, 0.05)
177: bond ( 45.081, -31.332, 3.011) ( 45.106, -31.304, 3.013) ( 0.05, 0.09, 0.08)
177: angle (-31.327, -14.947, -9.606) (-31.318, -14.939, -9.605) ( 0.03, 0.05, 0.01)
177: torsion ( 0.284, 0.309, -0.353) ( 0.285, 0.309, -0.348) ( 0.01, 0.01, 0.17)
177: oop ( -0.064, -0.069, 0.294) ( -0.064, -0.069, 0.294) ( 0.00, 0.00, 0.00)
177: vdw (-18.405, -22.065, -10.583) (-18.404, -22.064, -10.583) ( 0.00, 0.00, 0.00)
177: electro ( -0.145, 0.160, 0.156) ( -0.145, 0.160, 0.156) ( 0.00, 0.00, 0.00)
177: 7 ( 36.833, -39.537, 19.970) ( 36.859, -39.512, 19.992) ( 0.07, 0.06, 0.11)
177: bond ( 32.571, -25.330, -0.204) ( 32.588, -25.312, -0.188) ( 0.05, 0.07, 0.33)
177: angle ( 4.414, -0.479, 25.826) ( 4.421, -0.472, 25.832) ( 0.18, 0.32, 0.02)
177: torsion ( 0.416, 2.210, -1.047) ( 0.417, 2.211, -1.046) ( 0.00, 0.00, 0.05)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.704, -15.258, -4.685) ( -0.704, -15.258, -4.685) ( 0.00, 0.00, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bvt_wz1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bvu_wz2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bvv_wz3.sdf
177: electro ( 0.137, -0.680, 0.080) ( 0.137, -0.680, 0.080) ( 0.00, 0.00, 0.00)
177: 8 ( 21.971, -40.328, -61.277) ( 21.978, -40.307, -61.265) ( 0.03, 0.05, 0.02)
177: bond ( -5.929, -10.019, 18.365) ( -5.928, -10.000, 18.373) ( 0.02, 0.19, 0.05)
177: angle ( 46.107, -45.206, -72.265) ( 46.112, -45.204, -72.261) ( 0.01, 0.00, 0.00)
177: torsion ( -8.013, -0.359, -6.006) ( -8.014, -0.359, -6.005) ( 0.00, 0.00, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -8.589, 14.436, -2.931) ( -8.588, 14.436, -2.931) ( 0.01, 0.00, 0.00)
177: electro ( -1.604, 0.820, 1.559) ( -1.604, 0.820, 1.559) ( 0.00, 0.00, 0.00)
177: 9 ( -8.675, 118.199, -17.422) ( -8.650, 118.226, -17.396) ( 0.29, 0.02, 0.15)
177: bond ( 8.295, 10.899, -26.302) ( 8.313, 10.916, -26.283) ( 0.22, 0.16, 0.07)
177: angle (-17.304, 94.705, 14.018) (-17.297, 94.714, 14.026) ( 0.04, 0.01, 0.06)
177: torsion ( 3.994, -0.046, 1.165) ( 3.994, -0.046, 1.165) ( 0.01, 0.00, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -3.911, 12.378, -5.954) ( -3.910, 12.379, -5.954) ( 0.00, 0.00, 0.00)
177: electro ( 0.250, 0.263, -0.349) ( 0.250, 0.263, -0.349) ( 0.00, 0.00, 0.00)
177: 10 ( 58.847, 35.904, 35.967) ( 58.875, 35.931, 35.993) ( 0.05, 0.08, 0.07)
177: bond ( 21.967, 25.002, 8.944) ( 21.986, 25.020, 8.963) ( 0.08, 0.07, 0.21)
177: angle ( 24.422, 6.592, 14.649) ( 24.431, 6.601, 14.655) ( 0.03, 0.13, 0.04)
177: torsion ( -1.003, -0.914, 4.217) ( -1.003, -0.914, 4.217) ( 0.00, 0.00, 0.02)
177: oop ( -0.150, -0.150, 0.657) ( -0.150, -0.150, 0.657) ( 0.00, 0.00, 0.00)
177: vdw ( 13.392, 5.370, 7.463) ( 13.393, 5.371, 7.463) ( 0.00, 0.01, 0.00)
177: electro ( 0.218, 0.004, 0.037) ( 0.218, 0.004, 0.037) ( 0.00, 0.00, 0.00)
177: 11 (-73.816, 15.491, -8.358) (-73.788, 15.518, -8.332) ( 0.04, 0.18, 0.31)
177: bond (-49.401, 16.876, -5.239) (-49.382, 16.894, -5.220) ( 0.04, 0.11, 0.36)
177: angle (-11.770, 5.854, 2.961) (-11.762, 5.863, 2.968) ( 0.07, 0.15, 0.22)
177: torsion ( 0.420, 0.413, -1.922) ( 0.420, 0.413, -1.921) ( 0.00, 0.00, 0.04)
177: oop ( -0.065, -0.067, 0.286) ( -0.065, -0.067, 0.286) ( 0.00, 0.00, 0.00)
177: vdw (-12.585, -7.315, -3.895) (-12.585, -7.314, -3.895) ( 0.00, 0.00, 0.00)
177: electro ( -0.415, -0.270, -0.549) ( -0.415, -0.270, -0.549) ( 0.00, 0.00, 0.00)
177: 12 (-206.624, -89.261, -8.571) (-206.581, -89.223, -8.564) ( 0.02, 0.04, 0.08)
177: bond (-70.340, 34.087, -12.502) (-70.305, 34.112, -12.501) ( 0.05, 0.07, 0.01)
177: angle (-122.367, -156.953, 9.517) (-122.358, -156.940, 9.516) ( 0.01, 0.01, 0.00)
177: torsion ( -0.121, 0.153, 0.978) ( -0.121, 0.154, 0.984) ( 0.00, 0.00, 0.58)
177: oop ( 0.003, -0.005, -0.029) ( 0.003, -0.005, -0.029) ( 0.00, 0.00, 0.00)
177: vdw (-13.551, 32.310, -6.205) (-13.551, 32.310, -6.205) ( 0.00, 0.00, 0.00)
177: electro ( -0.249, 1.146, -0.329) ( -0.249, 1.146, -0.329) ( 0.00, 0.00, 0.00)
177: 13 (-31.232, -39.660, 2.568) (-31.196, -39.624, 2.575) ( 0.12, 0.09, 0.29)
177: bond ( 14.492, -68.239, 12.073) ( 14.520, -68.213, 12.074) ( 0.19, 0.04, 0.01)
177: angle (-55.628, 15.059, -8.063) (-55.620, 15.068, -8.063) ( 0.02, 0.06, 0.00)
177: torsion ( 0.060, -0.095, -0.580) ( 0.060, -0.095, -0.574) ( 0.00, 0.00, 0.34)
177: oop ( -0.011, 0.016, 0.103) ( -0.011, 0.016, 0.104) ( 0.00, 0.00, 0.01)
177: vdw ( 10.146, 13.486, -0.949) ( 10.146, 13.486, -0.949) ( 0.00, 0.00, 0.00)
177: electro ( -0.291, 0.114, -0.015) ( -0.291, 0.114, -0.015) ( 0.00, 0.00, 0.00)
177: 14 ( 16.764, -3.594, 1.930) ( 16.799, -3.556, 1.938) ( 0.21, 1.04, 0.42)
177: bond (-72.072, -22.005, -4.451) (-72.048, -21.975, -4.449) ( 0.03, 0.14, 0.04)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bvw_wz4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bvx_wz5.sdf
178: 49 (211.175, 129.863, 763.591) (211.256, 129.900, 763.686) ( 0.04, 0.03, 0.01)
178: bond (208.396, 131.714, 760.485) (208.466, 131.744, 760.571) ( 0.03, 0.02, 0.01)
178: angle ( 0.202, 0.101, -0.453) ( 0.212, 0.107, -0.445) ( 0.20, 0.06, 0.38)
178: torsion ( 0.042, -0.074, -0.043) ( 0.043, -0.072, -0.042) ( 0.00, 0.01, 0.00)
178: vdw ( 2.535, -1.879, 3.603) ( 2.535, -1.878, 3.603) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 50 (-476.173, 552.444, -341.903) (-476.081, 552.499, -341.837) ( 0.02, 0.01, 0.02)
178: bond (-473.399, 551.443, -337.801) (-473.318, 551.490, -337.743) ( 0.02, 0.01, 0.02)
178: angle ( -0.509, -0.107, -0.043) ( -0.499, -0.101, -0.035) ( 0.52, 0.07, 0.03)
178: torsion ( -0.034, 0.045, 0.040) ( -0.034, 0.046, 0.041) ( 0.00, 0.01, 0.00)
178: vdw ( -2.230, 1.064, -4.099) ( -2.230, 1.064, -4.099) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 51 (-129.938, -763.780, -211.337) (-129.900, -763.686, -211.256) ( 0.03, 0.01, 0.04)
178: bond (-131.774, -760.656, -208.536) (-131.744, -760.571, -208.466) ( 0.02, 0.01, 0.03)
178: angle ( -0.114, 0.436, -0.222) ( -0.107, 0.445, -0.212) ( 0.07, 0.37, 0.22)
178: torsion ( 0.071, 0.042, -0.044) ( 0.072, 0.042, -0.043) ( 0.01, 0.00, 0.00)
178: vdw ( 1.878, -3.603, -2.535) ( 1.878, -3.603, -2.535) ( 0.00, 0.00, 0.01)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 52 (341.770, -476.173, 552.444) (341.837, -476.081, 552.499) ( 0.02, 0.02, 0.01)
178: bond (337.686, -473.399, 551.443) (337.743, -473.318, 551.490) ( 0.02, 0.02, 0.01)
178: angle ( 0.027, -0.509, -0.107) ( 0.035, -0.499, -0.101) ( 0.02, 0.52, 0.07)
178: torsion ( -0.041, -0.034, 0.045) ( -0.041, -0.034, 0.046) ( 0.00, 0.00, 0.01)
178: vdw ( 4.099, -2.230, 1.064) ( 4.099, -2.230, 1.064) ( 0.00, 0.01, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 53 (763.591, 211.175, 129.863) (763.686, 211.256, 129.900) ( 0.01, 0.04, 0.03)
178: bond (760.485, 208.396, 131.714) (760.571, 208.466, 131.744) ( 0.01, 0.03, 0.02)
178: angle ( -0.453, 0.202, 0.101) ( -0.445, 0.212, 0.107) ( 0.38, 0.20, 0.06)
178: torsion ( -0.043, 0.042, -0.074) ( -0.042, 0.043, -0.072) ( 0.00, 0.00, 0.01)
178: vdw ( 3.603, 2.535, -1.879) ( 3.603, 2.535, -1.878) ( 0.00, 0.01, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 54 ( -0.090, 681.819, 423.048) ( -0.000, 681.921, 423.070) ( 0.82, 0.01, 0.01)
178: bond ( -0.078, 677.006, 423.212) ( 0.000, 677.098, 423.228) ( 0.61, 0.01, 0.00)
178: angle ( -0.011, 0.072, 0.287) ( -0.000, 0.082, 0.291) ( 0.01, 0.07, 0.11)
178: torsion ( -0.001, -0.016, 0.048) ( 0.000, -0.015, 0.050) ( 0.00, 0.00, 0.01)
178: vdw ( -0.000, 4.757, -0.499) ( -0.000, 4.757, -0.499) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 55 (341.770, 475.989, 552.444) (341.837, 476.081, 552.499) ( 0.02, 0.02, 0.01)
178: bond (337.686, 473.237, 551.443) (337.743, 473.318, 551.490) ( 0.02, 0.02, 0.01)
178: angle ( 0.027, 0.489, -0.107) ( 0.035, 0.499, -0.101) ( 0.02, 0.50, 0.07)
178: torsion ( -0.041, 0.033, 0.045) ( -0.041, 0.034, 0.046) ( 0.00, 0.00, 0.01)
178: vdw ( 4.099, 2.230, 1.064) ( 4.099, 2.230, 1.064) ( 0.00, 0.01, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 56 (-341.903, 475.989, 552.444) (-341.837, 476.081, 552.499) ( 0.02, 0.02, 0.01)
178: bond (-337.801, 473.237, 551.443) (-337.743, 473.318, 551.490) ( 0.02, 0.02, 0.01)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bxg_bg6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bym_am0.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3byo_am9.sdf
177: angle ( 55.376, 21.622, 2.672) ( 55.386, 21.630, 2.672) ( 0.02, 0.03, 0.01)
177: torsion ( 0.028, -0.040, -0.269) ( 0.028, -0.040, -0.263) ( 0.00, 0.00, 0.15)
177: oop ( 0.008, -0.012, -0.076) ( 0.008, -0.012, -0.075) ( 0.00, 0.00, 0.01)
177: vdw ( 33.453, -3.053, 4.002) ( 33.454, -3.053, 4.002) ( 0.00, 0.00, 0.00)
177: electro ( -0.029, -0.106, 0.051) ( -0.029, -0.106, 0.051) ( 0.00, 0.00, 0.00)
177: 15 ( 8.467, -15.615, 2.941) ( 8.505, -15.580, 2.949) ( 0.44, 0.22, 0.27)
177: bond ( -2.650, 74.579, -11.566) ( -2.621, 74.604, -11.565) ( 1.11, 0.03, 0.01)
177: angle ( -2.162, -58.460, 8.600) ( -2.154, -58.451, 8.601) ( 0.36, 0.02, 0.00)
177: torsion ( 0.050, -0.070, -0.477) ( 0.050, -0.070, -0.471) ( 0.00, 0.00, 0.26)
177: oop ( -0.005, 0.008, 0.050) ( -0.005, 0.008, 0.051) ( 0.00, 0.00, 0.00)
177: vdw ( 12.804, -31.465, 6.212) ( 12.805, -31.464, 6.211) ( 0.00, 0.00, 0.00)
177: electro ( 0.430, -0.207, 0.121) ( 0.430, -0.207, 0.121) ( 0.00, 0.00, 0.00)
177: 16 ( 63.763, 54.797, -0.993) ( 63.799, 54.833, -0.985) ( 0.06, 0.06, 0.79)
177: bond ( 71.764, 10.866, 5.920) ( 71.791, 10.892, 5.922) ( 0.04, 0.24, 0.02)
177: angle ( 1.899, 57.441, -7.724) ( 1.908, 57.450, -7.724) ( 0.47, 0.02, 0.00)
177: torsion ( 0.025, -0.072, -0.434) ( 0.025, -0.072, -0.428) ( 0.00, 0.00, 0.26)
177: oop ( -0.014, 0.020, 0.131) ( -0.014, 0.020, 0.131) ( 0.00, 0.00, 0.01)
177: vdw ( -9.891, -13.625, 1.091) ( -9.891, -13.625, 1.091) ( 0.00, 0.00, 0.00)
177: electro ( -0.021, 0.167, 0.022) ( -0.021, 0.167, 0.022) ( 0.00, 0.00, 0.00)
177: 17 (-104.398, 269.781, -48.554) (-104.358, 269.821, -48.545) ( 0.04, 0.01, 0.02)
177: bond (-121.876, 77.612, -22.958) (-121.848, 77.645, -22.956) ( 0.02, 0.04, 0.01)
177: angle ( 52.475, 188.373, -23.225) ( 52.487, 188.380, -23.225) ( 0.02, 0.00, 0.00)
177: torsion ( -0.147, 0.296, 1.932) ( -0.147, 0.296, 1.938) ( 0.00, 0.00, 0.34)
177: oop ( 0.005, -0.007, -0.048) ( 0.005, -0.007, -0.048) ( 0.00, 0.00, 0.00)
177: vdw (-34.504, 3.961, -4.024) (-34.504, 3.961, -4.024) ( 0.00, 0.00, 0.00)
177: electro ( -0.351, -0.454, -0.231) ( -0.351, -0.454, -0.231) ( 0.00, 0.00, 0.00)
177: 18 (266.899, 64.087, 16.746) (266.934, 64.124, 16.749) ( 0.01, 0.06, 0.02)
177: bond (132.317, -0.927, 13.697) (132.343, -0.898, 13.698) ( 0.02, 2.68, 0.01)
177: angle (102.842, 120.385, -6.104) (102.851, 120.393, -6.104) ( 0.01, 0.01, 0.01)
177: torsion ( -0.378, 0.601, 4.209) ( -0.378, 0.601, 4.211) ( 0.00, 0.00, 0.05)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 28.720, -49.200, 2.599) ( 28.720, -49.199, 2.599) ( 0.00, 0.00, 0.00)
177: electro ( 3.398, -6.773, 2.345) ( 3.398, -6.773, 2.345) ( 0.00, 0.00, 0.00)
177: 19 (-1538.742, 1188.788, -276.653) (-1538.710, 1188.828, -276.640) ( 0.00, 0.00, 0.00)
177: bond (-1545.879, 1191.431, -274.504) (-1545.847, 1191.469, -274.493) ( 0.00, 0.00, 0.00)
177: angle ( 1.487, -4.525, -0.024) ( 1.487, -4.523, -0.023) ( 0.01, 0.05, 0.00)
177: torsion ( 2.548, 2.036, 1.544) ( 2.548, 2.036, 1.545) ( 0.00, 0.00, 0.07)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 4.143, -0.004, -2.932) ( 4.144, -0.004, -2.932) ( 0.00, 0.00, 0.00)
177: electro ( -1.041, -0.150, -0.737) ( -1.041, -0.150, -0.737) ( 0.00, 0.00, 0.00)
177: 20 ( 86.436, 706.025, -101.088) ( 86.458, 706.051, -101.081) ( 0.03, 0.00, 0.01)
177: bond (151.196, 878.960, -118.276) (151.217, 878.983, -118.271) ( 0.01, 0.00, 0.00)
177: angle (-67.603, -173.081, 19.919) (-67.602, -173.079, 19.919) ( 0.00, 0.00, 0.00)
177: torsion ( 0.274, -0.460, -3.000) ( 0.274, -0.460, -2.998) ( 0.00, 0.00, 0.06)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bys_am5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3byu_am6.sdf
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 1.533, -0.331, -1.224) ( 1.533, -0.331, -1.224) ( 0.00, 0.00, 0.00)
177: electro ( 1.035, 0.938, 1.494) ( 1.035, 0.938, 1.494) ( 0.00, 0.00, 0.00)
177: 21 (1495.435, -2134.121, 408.407) (1495.458, -2134.091, 408.423) ( 0.00, 0.00, 0.00)
177: bond (1489.384, -2120.756, 422.184) (1489.406, -2120.728, 422.199) ( 0.00, 0.00, 0.00)
177: angle ( 4.342, -5.879, -12.450) ( 4.342, -5.877, -12.449) ( 0.01, 0.02, 0.01)
177: torsion ( 1.876, -6.333, 0.144) ( 1.876, -6.333, 0.145) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 2.735, -1.231, -1.506) ( 2.735, -1.231, -1.506) ( 0.00, 0.00, 0.00)
177: electro ( -2.902, 0.078, 0.035) ( -2.902, 0.078, 0.035) ( 0.00, 0.00, 0.00)
177: 22 (-51.923, 27.002, 1.657) (-51.916, 27.014, 1.659) ( 0.01, 0.05, 0.06)
177: bond (-20.900, -26.742, -4.766) (-20.893, -26.730, -4.766) ( 0.03, 0.04, 0.01)
177: angle ( -5.057, 1.912, 11.443) ( -5.057, 1.912, 11.444) ( 0.00, 0.00, 0.01)
177: torsion ( -3.586, 3.178, -2.103) ( -3.586, 3.178, -2.103) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw (-31.069, 49.001, -3.748) (-31.068, 49.002, -3.748) ( 0.00, 0.00, 0.00)
177: electro ( 8.688, -0.348, 0.831) ( 8.688, -0.348, 0.831) ( 0.00, 0.00, 0.00)
177: 23 ( -3.878, 2.588, -1.893) ( -3.870, 2.596, -1.891) ( 0.23, 0.31, 0.13)
177: bond ( -0.574, -0.525, -0.252) ( -0.566, -0.519, -0.250) ( 0.40, 0.31, 0.03)
177: angle ( -5.635, 6.083, 0.123) ( -5.633, 6.085, 0.123) ( 0.03, 0.03, 0.00)
177: torsion ( 0.329, 0.326, -1.421) ( 0.329, 0.326, -1.420) ( 0.00, 0.00, 0.07)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 2.425, -3.472, -0.465) ( 2.425, -3.472, -0.465) ( 0.00, 0.00, 0.00)
177: electro ( -0.424, 0.176, 0.122) ( -0.424, 0.176, 0.122) ( 0.00, 0.00, 0.00)
177: 24 ( 7.995, 5.188, -8.011) ( 7.998, 5.202, -8.008) ( 0.04, 0.26, 0.03)
177: bond ( 1.778, 9.862, -1.175) ( 1.779, 9.875, -1.175) ( 0.03, 0.14, 0.02)
177: angle ( 5.650, -2.229, -10.182) ( 5.652, -2.229, -10.180) ( 0.04, 0.01, 0.02)
177: torsion ( -3.745, 0.362, -2.628) ( -3.745, 0.362, -2.628) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 3.871, -2.924, 6.832) ( 3.871, -2.924, 6.832) ( 0.01, 0.00, 0.00)
177: electro ( 0.441, 0.118, -0.859) ( 0.441, 0.118, -0.859) ( 0.00, 0.00, 0.00)
177: 25 ( 3.805, 6.261, -9.494) ( 3.810, 6.265, -9.483) ( 0.15, 0.06, 0.11)
177: bond ( -0.049, -0.029, -0.085) ( -0.046, -0.027, -0.075) ( 0.02, 0.00, 0.08)
177: angle ( -0.551, 24.710, -8.633) ( -0.549, 24.712, -8.632) ( 0.12, 0.01, 0.01)
177: torsion ( 1.574, -4.084, 0.532) ( 1.574, -4.084, 0.532) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 2.456, -13.791, -0.063) ( 2.456, -13.791, -0.063) ( 0.00, 0.00, 0.00)
177: electro ( 0.375, -0.545, -1.244) ( 0.375, -0.545, -1.244) ( 0.00, 0.00, 0.00)
177: 26 ( -4.871, -15.773, 15.087) ( -4.869, -15.767, 15.097) ( 0.05, 0.04, 0.07)
177: bond ( -2.603, 5.540, 8.677) ( -2.602, 5.544, 8.687) ( 0.03, 0.07, 0.11)
177: angle ( -3.041, -32.251, 19.671) ( -3.039, -32.249, 19.672) ( 0.06, 0.01, 0.00)
177: torsion ( -1.919, 0.000, -0.575) ( -1.919, 0.000, -0.575) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 2.187, 10.150, -11.492) ( 2.187, 10.150, -11.491) ( 0.00, 0.00, 0.00)
177: electro ( 0.505, 0.787, -1.195) ( 0.505, 0.787, -1.195) ( 0.00, 0.00, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3byx_c00.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3byz_h11.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bz7_bl4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bz8_bl6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bz9_bl7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bzu_a21.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3c06_14c.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3c1k_t15.sdf
177: 27 ( 1.735, -0.888, 2.081) ( 1.744, -0.882, 2.084) ( 0.55, 0.54, 0.14)
177: bond ( 2.163, -1.595, 0.593) ( 2.172, -1.591, 0.594) ( 0.40, 0.29, 0.04)
177: angle ( -1.176, -1.400, 0.551) ( -1.175, -1.398, 0.553) ( 0.07, 0.10, 0.13)
177: torsion ( 0.730, 1.478, 1.289) ( 0.730, 1.478, 1.289) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.029, -0.328, 0.071) ( -0.029, -0.328, 0.071) ( 0.00, 0.00, 0.00)
177: electro ( 0.046, 0.956, -0.422) ( 0.046, 0.956, -0.422) ( 0.00, 0.00, 0.00)
177: 28 ( 0.954, -5.346, -0.633) ( 0.963, -5.340, -0.630) ( 0.87, 0.12, 0.21)
177: bond ( -2.542, -1.968, -0.836) ( -2.534, -1.963, -0.835) ( 0.32, 0.25, 0.08)
177: angle ( 2.418, -3.758, 1.489) ( 2.418, -3.757, 1.492) ( 0.04, 0.04, 0.16)
177: torsion ( 0.984, -1.067, -0.477) ( 0.984, -1.067, -0.477) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.212, 0.467, -0.324) ( -0.212, 0.467, -0.324) ( 0.00, 0.00, 0.00)
177: electro ( 0.307, 0.980, -0.486) ( 0.307, 0.980, -0.486) ( 0.00, 0.00, 0.00)
177: 29 ( -2.244, 1.339, -9.097) ( -2.236, 1.344, -9.091) ( 0.34, 0.43, 0.06)
177: bond ( -1.127, 0.796, -0.929) ( -1.120, 0.799, -0.925) ( 0.57, 0.26, 0.41)
177: angle ( -2.303, -19.066, -13.691) ( -2.302, -19.064, -13.690) ( 0.05, 0.01, 0.01)
177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 1.469, 18.917, 5.895) ( 1.469, 18.918, 5.895) ( 0.00, 0.00, 0.00)
177: electro ( -0.283, 0.691, -0.371) ( -0.283, 0.691, -0.371) ( 0.00, 0.00, 0.00)
177: 30 ( 0.093, -0.960, 8.322) ( 0.098, -0.956, 8.332) ( 0.05, 0.39, 0.12)
177: bond ( -3.132, -2.734, 5.362) ( -3.129, -2.732, 5.371) ( 0.10, 0.08, 0.17)
177: angle ( 3.096, 1.352, 2.493) ( 3.098, 1.354, 2.493) ( 0.06, 0.13, 0.04)
177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 0.323, 0.789, 0.324) ( 0.323, 0.789, 0.324) ( 0.00, 0.00, 0.00)
177: electro ( -0.194, -0.368, 0.143) ( -0.194, -0.368, 0.143) ( 0.00, 0.00, 0.00)
177: 31 ( 1.164, -3.174, -9.797) ( 1.168, -3.165, -9.791) ( 0.37, 0.27, 0.06)
177: bond ( 2.928, -6.193, -4.835) ( 2.929, -6.186, -4.831) ( 0.06, 0.12, 0.10)
177: angle (-14.636, 2.588, -12.191) (-14.634, 2.589, -12.190) ( 0.01, 0.04, 0.01)
177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 14.644, 0.498, 7.769) ( 14.645, 0.498, 7.769) ( 0.00, 0.00, 0.00)
177: electro ( -1.773, -0.066, -0.540) ( -1.773, -0.066, -0.540) ( 0.00, 0.00, 0.00)
177: 32 ( 8.966, 3.718, -1.249) ( 8.973, 3.727, -1.247) ( 0.08, 0.24, 0.18)
177: bond ( 5.952, 6.761, 1.241) ( 5.959, 6.769, 1.242) ( 0.10, 0.12, 0.02)
177: angle ( 9.189, -7.564, -2.877) ( 9.190, -7.563, -2.875) ( 0.01, 0.01, 0.07)
177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -6.465, 3.912, 0.042) ( -6.465, 3.912, 0.042) ( 0.00, 0.00, 0.00)
177: electro ( 0.289, 0.609, 0.344) ( 0.289, 0.609, 0.344) ( 0.00, 0.00, 0.00)
177: 33 ( 4.858, 2.418, -8.841) ( 4.862, 2.423, -8.831) ( 0.07, 0.22, 0.11)
177: bond ( 2.541, -4.385, -6.934) ( 2.542, -4.381, -6.924) ( 0.05, 0.08, 0.13)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3c1x_ckk.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3c2y_s60.sdf
177: angle ( 6.028, 7.272, -2.389) ( 6.030, 7.274, -2.388) ( 0.03, 0.02, 0.03)
177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -5.260, -1.149, 0.216) ( -5.260, -1.149, 0.216) ( 0.00, 0.00, 0.00)
177: electro ( 1.549, 0.680, 0.265) ( 1.549, 0.680, 0.265) ( 0.00, 0.00, 0.00)
177: 34 ( -0.628, 0.434, 8.528) ( -0.625, 0.440, 8.538) ( 0.16, 0.28, 0.11)
177: bond ( 0.251, -3.966, 5.301) ( 0.251, -3.961, 5.311) ( 0.00, 0.13, 0.17)
177: angle ( 0.170, 4.417, 3.287) ( 0.173, 4.419, 3.287) ( 0.04, 0.03, 0.02)
177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -1.706, -0.232, -1.036) ( -1.706, -0.232, -1.036) ( 0.00, 0.00, 0.00)
177: electro ( 0.657, 0.214, 0.976) ( 0.657, 0.214, 0.976) ( 0.00, 0.00, 0.00)
177: 35 ( 8.248, 6.901, -0.584) ( 8.255, 6.911, -0.583) ( 0.09, 0.15, 0.09)
177: bond ( 5.924, 8.036, -0.594) ( 5.929, 8.045, -0.594) ( 0.08, 0.12, 0.00)
177: angle ( 1.921, -1.386, 0.451) ( 1.924, -1.384, 0.451) ( 0.12, 0.08, 0.00)
177: torsion ( 0.038, -0.054, -0.357) ( 0.038, -0.054, -0.355) ( 0.00, 0.00, 0.05)
177: oop ( 0.004, -0.006, -0.040) ( 0.004, -0.006, -0.040) ( 0.00, 0.00, 0.00)
177: vdw ( 0.584, 0.227, 0.036) ( 0.584, 0.227, 0.036) ( 0.00, 0.00, 0.00)
177: electro ( -0.224, 0.084, -0.081) ( -0.224, 0.084, -0.081) ( 0.00, 0.00, 0.00)
177: 36 (-11.234, 3.388, -2.136) (-11.220, 3.392, -2.134) ( 0.13, 0.11, 0.08)
177: bond (-12.281, 1.560, -1.568) (-12.267, 1.560, -1.568) ( 0.11, 0.02, 0.02)
177: angle ( 0.218, 1.503, -0.206) ( 0.218, 1.506, -0.206) ( 0.00, 0.22, 0.00)
177: torsion ( 0.040, -0.057, -0.375) ( 0.040, -0.057, -0.373) ( 0.00, 0.00, 0.05)
177: oop ( -0.001, 0.001, 0.007) ( -0.001, 0.001, 0.007) ( 0.00, 0.00, 0.00)
177: vdw ( 0.374, 0.156, 0.019) ( 0.374, 0.156, 0.019) ( 0.00, 0.00, 0.00)
177: electro ( 0.414, 0.226, -0.013) ( 0.414, 0.226, -0.013) ( 0.00, 0.00, 0.00)
177: 37 ( -7.663, 9.470, -2.292) ( -7.657, 9.482, -2.290) ( 0.07, 0.13, 0.08)
177: bond ( -5.129, 11.363, -2.288) ( -5.126, 11.374, -2.287) ( 0.05, 0.10, 0.02)
177: angle ( -2.392, -1.097, -0.098) ( -2.389, -1.097, -0.098) ( 0.12, 0.05, 0.00)
177: torsion ( -0.006, 0.008, 0.049) ( -0.006, 0.008, 0.051) ( 0.00, 0.00, 0.01)
177: oop ( 0.004, -0.005, -0.036) ( 0.004, -0.005, -0.036) ( 0.00, 0.00, 0.00)
177: vdw ( -0.035, -0.400, 0.057) ( -0.035, -0.400, 0.057) ( 0.00, 0.00, 0.00)
177: electro ( -0.105, -0.398, 0.023) ( -0.105, -0.398, 0.023) ( 0.00, 0.00, 0.00)
177: 38 ( -7.103, -7.577, 1.149) ( -7.095, -7.567, 1.150) ( 0.10, 0.14, 0.13)
177: bond ( -6.172, -8.092, 0.595) ( -6.167, -8.083, 0.595) ( 0.09, 0.11, 0.00)
177: angle ( -0.200, 0.150, 0.009) ( -0.197, 0.151, 0.009) ( 0.04, 0.02, 0.00)
177: torsion ( -0.081, 0.120, 0.791) ( -0.081, 0.120, 0.793) ( 0.00, 0.00, 0.11)
177: oop ( 0.007, -0.010, -0.065) ( 0.007, -0.010, -0.065) ( 0.00, 0.00, 0.00)
177: vdw ( -0.021, -0.614, 0.092) ( -0.021, -0.614, 0.092) ( 0.00, 0.00, 0.00)
177: electro ( -0.636, 0.869, -0.272) ( -0.636, 0.869, -0.272) ( 0.00, 0.00, 0.00)
177: 39 ( 14.544, -46.771, 5.984) ( 14.549, -46.755, 5.985) ( 0.03, 0.03, 0.02)
177: bond (-11.935, -42.857, 4.341) (-11.933, -42.841, 4.341) ( 0.01, 0.04, 0.01)
177: angle ( 34.112, -9.074, 4.235) ( 34.116, -9.073, 4.235) ( 0.01, 0.00, 0.00)
177: torsion ( 0.147, -0.213, -1.697) ( 0.147, -0.213, -1.696) ( 0.00, 0.00, 0.03)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3c3u_c2u.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3c43_315.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3c45_317.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3c49_ku8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3c4e_c4e.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3c4f_c4f.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3c4h_drl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3c56_ph4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3c6n_2s8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3c6p_2s3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3c6t_m14.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3c6u_m22.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3c72_cx1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3c7i_tvn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3c7p_pof.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3c9t_tps.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cak_efs.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cav_ci2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cbf_n5f.sdf
177: vdw ( 2.255, -1.843, 0.086) ( 2.255, -1.843, 0.086) ( 0.00, 0.00, 0.00)
177: electro (-10.036, 7.216, -0.981) (-10.036, 7.216, -0.980) ( 0.00, 0.00, 0.00)
177: ok 28 # gradients
177: ok 29 # energy
177:
177: V A L I D A T E G R A D I E N T S
177:
177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
177: ----------------------------------------------------------------------------------------
177: 1 (-266.482, -479.694, -43.813) (-266.456, -479.664, -43.790) ( 0.01, 0.01, 0.05)
177: bond (-76.378, -83.328, 5.828) (-76.359, -83.306, 5.843) ( 0.03, 0.03, 0.27)
177: angle (-184.516, -391.126, -46.098) (-184.508, -391.119, -46.091) ( 0.00, 0.00, 0.02)
177: torsion ( 1.060, -0.726, 1.536) ( 1.060, -0.726, 1.536) ( 0.02, 0.01, 0.02)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -6.793, -4.720, -5.317) ( -6.793, -4.720, -5.317) ( 0.00, 0.00, 0.00)
177: electro ( 0.145, 0.206, 0.239) ( 0.145, 0.206, 0.239) ( 0.00, 0.00, 0.00)
177: 2 (-132.059, 49.062, 150.864) (-132.031, 49.085, 150.890) ( 0.02, 0.05, 0.02)
177: bond ( -1.376, 30.055, -80.272) ( -1.356, 30.069, -80.253) ( 1.43, 0.04, 0.02)
177: angle (-124.451, 16.569, 235.148) (-124.442, 16.579, 235.155) ( 0.01, 0.06, 0.00)
177: torsion ( -2.945, -0.838, -1.648) ( -2.945, -0.837, -1.648) ( 0.01, 0.03, 0.03)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -3.377, 3.420, -2.472) ( -3.377, 3.420, -2.472) ( 0.00, 0.00, 0.00)
177: electro ( 0.090, -0.145, 0.108) ( 0.090, -0.145, 0.108) ( 0.00, 0.00, 0.00)
177: 3 (110.160, 148.761, -292.810) (110.190, 148.785, -292.785) ( 0.03, 0.02, 0.01)
177: bond ( 8.731, 23.950, -81.012) ( 8.753, 23.968, -80.997) ( 0.25, 0.07, 0.02)
177: angle (101.841, 71.301, -240.322) (101.848, 71.307, -240.312) ( 0.01, 0.01, 0.00)
177: torsion ( 0.513, 51.059, 29.046) ( 0.513, 51.059, 29.046) ( 0.00, 0.00, 0.00)
177: oop ( -2.509, 2.630, 4.705) ( -2.509, 2.630, 4.704) ( 0.00, 0.00, 0.00)
177: vdw ( 1.594, -0.021, -5.411) ( 1.595, -0.021, -5.411) ( 0.01, 0.00, 0.00)
177: electro ( -0.011, -0.158, 0.186) ( -0.011, -0.158, 0.186) ( 0.00, 0.00, 0.00)
177: 4 (-30.625, 274.618, 409.412) (-30.601, 274.644, 409.441) ( 0.08, 0.01, 0.01)
177: bond (-18.678, 45.805, 103.924) (-18.662, 45.823, 103.946) ( 0.09, 0.04, 0.02)
177: angle ( -9.785, 221.954, 301.672) ( -9.776, 221.961, 301.679) ( 0.08, 0.00, 0.00)
177: torsion ( 0.405, 0.933, -0.441) ( 0.406, 0.934, -0.440) ( 0.01, 0.03, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -2.402, 6.262, 4.497) ( -2.402, 6.263, 4.497) ( 0.01, 0.00, 0.00)
177: electro ( -0.166, -0.336, -0.240) ( -0.166, -0.336, -0.240) ( 0.00, 0.00, 0.00)
177: 5 (-137.416, -531.065, -97.350) (-137.384, -531.040, -97.333) ( 0.02, 0.00, 0.02)
177: bond ( 88.506, -87.549, -9.444) ( 88.531, -87.530, -9.433) ( 0.03, 0.02, 0.12)
177: angle (-157.117, -341.106, 92.987) (-157.111, -341.100, 92.994) ( 0.00, 0.00, 0.01)
177: torsion (-51.264, -122.036, -154.726) (-51.263, -122.036, -154.727) ( 0.00, 0.00, 0.00)
177: oop ( -1.611, -11.797, -24.093) ( -1.610, -11.797, -24.093) ( 0.01, 0.00, 0.00)
177: vdw (-15.854, 31.751, -2.089) (-15.853, 31.752, -2.089) ( 0.00, 0.00, 0.00)
177: electro ( -0.077, -0.328, 0.014) ( -0.077, -0.328, 0.014) ( 0.00, 0.00, 0.00)
177: 6 (245.381, 296.830, 31.668) (245.414, 296.859, 31.682) ( 0.01, 0.01, 0.04)
177: bond (-29.392, -55.954, 71.590) (-29.364, -55.933, 71.598) ( 0.09, 0.04, 0.01)
177: angle (185.102, 258.572, -102.084) (185.107, 258.580, -102.079) ( 0.00, 0.00, 0.00)
177: torsion ( 62.393, 63.069, 66.961) ( 62.393, 63.070, 66.961) ( 0.00, 0.00, 0.00)
177: oop ( 8.791, 9.410, 14.566) ( 8.791, 9.411, 14.567) ( 0.00, 0.00, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cbl_stu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cbp_sfg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cbs_r12.sdf
177: vdw ( 18.952, 22.069, -19.310) ( 18.952, 22.070, -19.310) ( 0.00, 0.00, 0.00)
177: electro ( -0.465, -0.337, -0.055) ( -0.465, -0.337, -0.055) ( 0.00, 0.00, 0.00)
177: 7 (-401.813, -73.073, 28.170) (-401.780, -73.042, 28.179) ( 0.01, 0.04, 0.03)
177: bond (-149.923, -28.956, 2.127) (-149.897, -28.932, 2.133) ( 0.02, 0.08, 0.27)
177: angle (-208.356, -55.507, -2.256) (-208.351, -55.499, -2.251) ( 0.00, 0.01, 0.20)
177: torsion (-70.028, -4.287, 30.371) (-70.028, -4.286, 30.369) ( 0.00, 0.00, 0.01)
177: oop (-12.729, 8.838, 8.229) (-12.728, 8.838, 8.229) ( 0.00, 0.00, 0.00)
177: vdw ( 39.726, 6.305, -9.508) ( 39.727, 6.305, -9.508) ( 0.00, 0.00, 0.00)
177: electro ( -0.503, 0.533, -0.794) ( -0.503, 0.533, -0.794) ( 0.00, 0.00, 0.00)
177: 8 ( 89.558, -165.608, 378.995) ( 89.583, -165.575, 379.011) ( 0.03, 0.02, 0.00)
177: bond (-12.719, 127.733, 52.907) (-12.701, 127.758, 52.919) ( 0.14, 0.02, 0.02)
177: angle ( 59.540, -254.126, 333.740) ( 59.549, -254.119, 333.744) ( 0.01, 0.00, 0.00)
177: torsion ( 16.921, 0.360, -13.615) ( 16.921, 0.360, -13.616) ( 0.00, 0.01, 0.01)
177: oop ( 8.991, -8.957, 3.518) ( 8.992, -8.956, 3.518) ( 0.00, 0.00, 0.00)
177: vdw ( 17.205, -31.007, 3.025) ( 17.205, -31.006, 3.025) ( 0.00, 0.00, 0.00)
177: electro ( -0.381, 0.388, -0.579) ( -0.381, 0.388, -0.579) ( 0.00, 0.00, 0.00)
177: 9 (181.050, 212.936, -503.785) (181.074, 212.952, -503.754) ( 0.01, 0.01, 0.01)
177: bond ( 54.926, 21.639, -111.990) ( 54.943, 21.649, -111.962) ( 0.03, 0.05, 0.02)
177: angle (154.408, 215.364, -335.099) (154.416, 215.371, -335.095) ( 0.00, 0.00, 0.00)
177: torsion (-22.776, -29.287, -77.090) (-22.776, -29.288, -77.091) ( 0.00, 0.00, 0.00)
177: oop ( 14.301, 11.997, -6.900) ( 14.301, 11.997, -6.899) ( 0.00, 0.00, 0.00)
177: vdw (-19.011, -7.904, 28.441) (-19.010, -7.903, 28.441) ( 0.00, 0.01, 0.00)
177: electro ( -0.798, 1.127, -1.148) ( -0.798, 1.127, -1.148) ( 0.00, 0.00, 0.00)
177: 10 (-110.980, -89.621, 508.052) (-110.951, -89.590, 508.066) ( 0.03, 0.03, 0.00)
177: bond ( 59.114, 26.350, -5.703) ( 59.132, 26.376, -5.692) ( 0.03, 0.10, 0.19)
177: angle (-159.699, -148.196, 364.979) (-159.690, -148.191, 364.982) ( 0.01, 0.00, 0.00)
177: torsion ( 26.353, 29.164, 110.319) ( 26.353, 29.164, 110.319) ( 0.00, 0.00, 0.00)
177: oop ( -4.165, 8.811, 20.079) ( -4.165, 8.811, 20.079) ( 0.00, 0.00, 0.00)
177: vdw (-32.950, -5.653, 18.948) (-32.949, -5.652, 18.948) ( 0.00, 0.00, 0.00)
177: electro ( 0.368, -0.097, -0.570) ( 0.368, -0.097, -0.570) ( 0.00, 0.00, 0.00)
177: 11 ( 56.378, -4.697, -170.713) ( 56.403, -4.667, -170.689) ( 0.05, 0.64, 0.01)
177: bond (-90.846, -30.106, 8.396) (-90.828, -30.087, 8.413) ( 0.02, 0.07, 0.20)
177: angle (119.802, 13.861, -237.361) (119.810, 13.871, -237.353) ( 0.01, 0.07, 0.00)
177: torsion ( 29.207, 14.568, 65.225) ( 29.207, 14.568, 65.225) ( 0.00, 0.00, 0.00)
177: oop ( -3.616, -0.940, -3.440) ( -3.616, -0.940, -3.440) ( 0.00, 0.00, 0.00)
177: vdw ( 1.733, -2.762, -2.198) ( 1.733, -2.762, -2.198) ( 0.00, 0.00, 0.00)
177: electro ( 0.097, 0.683, -1.336) ( 0.097, 0.683, -1.336) ( 0.00, 0.00, 0.00)
177: 12 (180.244, -95.216, -388.464) (180.269, -95.191, -388.435) ( 0.01, 0.03, 0.01)
177: bond ( 50.891, -34.511, -102.084) ( 50.909, -34.494, -102.063) ( 0.04, 0.05, 0.02)
177: angle (129.592, -56.377, -281.676) (129.599, -56.369, -281.668) ( 0.01, 0.01, 0.00)
177: torsion ( -0.461, 0.236, -0.331) ( -0.461, 0.236, -0.331) ( 0.01, 0.01, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 0.263, -4.446, -3.428) ( 0.263, -4.446, -3.428) ( 0.00, 0.00, 0.00)
177: electro ( -0.041, -0.118, -0.945) ( -0.041, -0.118, -0.945) ( 0.00, 0.00, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ccb_b2y.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ccc_7ac.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ccn_lkg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cct_3hi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ccw_4hi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ccz_5hi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cd0_6hi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cd5_7hi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cd8_l5g.sdf
178: angle ( -0.043, 0.489, -0.107) ( -0.035, 0.499, -0.101) ( 0.03, 0.50, 0.07)
178: torsion ( 0.040, 0.033, 0.045) ( 0.041, 0.034, 0.046) ( 0.00, 0.00, 0.01)
178: vdw ( -4.099, 2.230, 1.064) ( -4.099, 2.230, 1.064) ( 0.00, 0.01, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 57 (475.989, 552.444, -341.903) (476.081, 552.499, -341.837) ( 0.02, 0.01, 0.02)
178: bond (473.237, 551.443, -337.801) (473.318, 551.490, -337.743) ( 0.02, 0.01, 0.02)
178: angle ( 0.489, -0.107, -0.043) ( 0.499, -0.101, -0.035) ( 0.50, 0.07, 0.03)
178: torsion ( 0.033, 0.045, 0.040) ( 0.034, 0.046, 0.041) ( 0.00, 0.01, 0.00)
178: vdw ( 2.230, 1.064, -4.099) ( 2.230, 1.064, -4.099) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 58 (-763.780, -211.337, 129.863) (-763.686, -211.256, 129.900) ( 0.01, 0.04, 0.03)
178: bond (-760.656, -208.536, 131.714) (-760.571, -208.466, 131.744) ( 0.01, 0.03, 0.02)
178: angle ( 0.436, -0.222, 0.101) ( 0.445, -0.212, 0.107) ( 0.37, 0.22, 0.06)
178: torsion ( 0.042, -0.044, -0.074) ( 0.042, -0.043, -0.072) ( 0.00, 0.00, 0.01)
178: vdw ( -3.603, -2.535, -1.879) ( -3.603, -2.535, -1.878) ( 0.00, 0.01, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 59 (763.591, -211.337, 129.863) (763.686, -211.256, 129.900) ( 0.01, 0.04, 0.03)
178: bond (760.485, -208.536, 131.714) (760.571, -208.466, 131.744) ( 0.01, 0.03, 0.02)
178: angle ( -0.453, -0.222, 0.101) ( -0.445, -0.212, 0.107) ( 0.38, 0.22, 0.06)
178: torsion ( -0.043, -0.044, -0.074) ( -0.042, -0.043, -0.072) ( 0.00, 0.00, 0.01)
178: vdw ( 3.603, -2.535, -1.879) ( 3.603, -2.535, -1.878) ( 0.00, 0.01, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 60 ( -0.090, -682.022, 423.048) ( 0.000, -681.921, 423.070) ( 0.82, 0.01, 0.01)
178: bond ( -0.078, -677.189, 423.212) ( 0.000, -677.098, 423.228) ( 0.61, 0.01, 0.00)
178: angle ( -0.011, -0.091, 0.287) ( 0.000, -0.082, 0.291) ( 0.01, 0.09, 0.11)
178: torsion ( -0.001, 0.015, 0.048) ( 0.000, 0.015, 0.050) ( 0.00, 0.00, 0.01)
178: vdw ( -0.000, -4.757, -0.499) ( 0.000, -4.757, -0.499) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: ok 18 # gradients
178: ok 19 # energy
178:
178: V A L I D A T E G R A D I E N T S
178:
178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
178: ----------------------------------------------------------------------------------------
178: 1 (-26.365, -6.735, -0.035) (-26.271, -6.630, -0.032) ( 0.36, 1.56, 0.01)
178: bond (-51.407, -21.524, -0.453) (-51.328, -21.431, -0.453) ( 0.15, 0.43, 0.00)
178: angle ( 28.516, 23.010, 2.629) ( 28.532, 23.022, 2.628) ( 0.05, 0.05, 0.02)
178: torsion ( 0.028, 0.027, -2.311) ( 0.028, 0.027, -2.306) ( 0.00, 0.00, 0.18)
178: vdw ( -3.503, -8.248, 0.099) ( -3.503, -8.248, 0.099) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 2 ( 42.577, 18.173, 0.053) ( 42.671, 18.274, 0.057) ( 0.22, 0.56, 0.02)
178: bond ( 79.259, -24.256, -0.982) ( 79.338, -24.166, -0.981) ( 0.10, 0.37, 0.03)
178: angle (-31.061, 47.195, 3.394) (-31.046, 47.207, 3.394) ( 0.05, 0.02, 0.01)
178: torsion ( -0.034, 0.018, -1.739) ( -0.034, 0.018, -1.736) ( 0.00, 0.00, 0.20)
178: vdw ( -5.588, -4.785, -0.620) ( -5.587, -4.784, -0.620) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 3 (1481.239, -10.907, -17.547) (1481.306, -10.812, -17.538) ( 0.00, 0.88, 0.05)
178: bond (1482.386, 49.293, -17.062) (1482.436, 49.379, -17.056) ( 0.00, 0.17, 0.03)
177: 13 (177.159, -749.884, 357.327) (177.174, -749.860, 357.355) ( 0.01, 0.00, 0.01)
177: bond (-44.902, -130.055, 126.312) (-44.885, -130.041, 126.343) ( 0.04, 0.01, 0.02)
177: angle (216.616, -602.738, 233.791) (216.618, -602.728, 233.790) ( 0.00, 0.00, 0.00)
177: torsion ( 1.742, -11.601, -8.917) ( 1.740, -11.601, -8.919) ( 0.13, 0.00, 0.02)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 3.733, -4.260, 5.522) ( 3.734, -4.260, 5.522) ( 0.00, 0.00, 0.00)
177: electro ( -0.031, -1.230, 0.619) ( -0.031, -1.230, 0.619) ( 0.00, 0.00, 0.00)
177: 14 (-556.433, 545.313, 144.224) (-556.456, 545.339, 144.202) ( 0.00, 0.00, 0.02)
177: bond ( 81.201, 143.057, -90.224) ( 81.207, 143.080, -90.217) ( 0.01, 0.02, 0.01)
177: angle (-649.254, 403.667, 216.950) (-649.268, 403.671, 216.934) ( 0.00, 0.00, 0.01)
177: torsion ( 7.273, 2.361, 10.183) ( 7.258, 2.361, 10.170) ( 0.20, 0.00, 0.13)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 4.736, -4.191, 9.144) ( 4.736, -4.190, 9.144) ( 0.00, 0.00, 0.00)
177: electro ( -0.389, 0.418, -1.830) ( -0.389, 0.418, -1.830) ( 0.00, 0.00, 0.00)
177: 15 ( 76.350, 389.501, -193.205) ( 76.358, 389.506, -193.187) ( 0.01, 0.00, 0.01)
177: bond (-16.374, -6.624, -25.478) (-16.366, -6.622, -25.460) ( 0.05, 0.02, 0.07)
177: angle (100.420, 396.337, -167.640) (100.420, 396.341, -167.641) ( 0.00, 0.00, 0.00)
177: torsion ( -2.927, 5.455, 0.463) ( -2.927, 5.455, 0.463) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.167, 0.434, -0.320) ( -0.167, 0.434, -0.319) ( 0.00, 0.00, 0.00)
177: electro ( -4.602, -6.102, -0.229) ( -4.602, -6.102, -0.229) ( 0.00, 0.00, 0.00)
177: 16 ( 78.937, 133.256, -20.896) ( 78.950, 133.259, -20.894) ( 0.02, 0.00, 0.01)
177: bond ( 57.660, -9.711, -1.294) ( 57.674, -9.710, -1.293) ( 0.02, 0.01, 0.02)
177: angle ( 24.213, 146.344, -19.060) ( 24.213, 146.346, -19.059) ( 0.00, 0.00, 0.01)
177: torsion ( 0.031, 0.059, 0.940) ( 0.031, 0.059, 0.940) ( 0.00, 0.00, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -2.860, -3.336, -1.462) ( -2.860, -3.336, -1.462) ( 0.00, 0.00, 0.00)
177: electro ( -0.107, -0.099, -0.020) ( -0.107, -0.099, -0.020) ( 0.00, 0.00, 0.00)
177: 17 ( 96.618, 110.889, -34.524) ( 96.621, 110.897, -34.515) ( 0.00, 0.01, 0.03)
177: bond ( 0.060, 35.420, 37.564) ( 0.060, 35.427, 37.571) ( 0.00, 0.02, 0.02)
177: angle ( 97.288, 76.300, -72.104) ( 97.290, 76.301, -72.103) ( 0.00, 0.00, 0.00)
177: torsion ( -0.377, 0.283, -0.266) ( -0.377, 0.283, -0.266) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.298, -0.992, 0.292) ( -0.298, -0.992, 0.292) ( 0.00, 0.00, 0.00)
177: electro ( -0.055, -0.122, -0.010) ( -0.055, -0.122, -0.010) ( 0.00, 0.00, 0.00)
177: 18 (152.532, 125.133, 49.263) (152.534, 125.140, 49.273) ( 0.00, 0.01, 0.02)
177: bond ( 1.891, 37.018, -40.293) ( 1.892, 37.025, -40.286) ( 0.01, 0.02, 0.02)
177: angle (152.656, 91.410, 91.178) (152.658, 91.411, 91.179) ( 0.00, 0.00, 0.00)
177: torsion ( 0.516, -0.455, -0.394) ( 0.516, -0.455, -0.394) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -2.445, -2.751, -1.170) ( -2.445, -2.751, -1.170) ( 0.00, 0.00, 0.00)
177: electro ( -0.086, -0.090, -0.057) ( -0.086, -0.090, -0.057) ( 0.00, 0.00, 0.00)
177: 19 ( 33.598, 47.349, 77.603) ( 33.602, 47.354, 77.613) ( 0.01, 0.01, 0.01)
177: bond ( 19.727, -25.506, 49.933) ( 19.729, -25.503, 49.943) ( 0.01, 0.01, 0.02)
177: angle ( 16.295, 69.516, 29.060) ( 16.297, 69.518, 29.061) ( 0.01, 0.00, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cda_8hi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cdb_9hi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cde_n3h.sdf
177: torsion ( 1.324, -0.032, -0.539) ( 1.324, -0.032, -0.539) ( 0.01, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -3.715, 3.219, -0.642) ( -3.715, 3.219, -0.642) ( 0.00, 0.00, 0.00)
177: electro ( -0.034, 0.151, -0.208) ( -0.034, 0.151, -0.208) ( 0.00, 0.00, 0.00)
177: 20 ( 90.303, 55.220, 37.006) ( 90.306, 55.226, 37.017) ( 0.00, 0.01, 0.03)
177: bond ( 0.943, 37.503, 57.728) ( 0.944, 37.507, 57.738) ( 0.03, 0.01, 0.02)
177: angle ( 87.895, 16.775, -12.335) ( 87.898, 16.776, -12.334) ( 0.00, 0.01, 0.01)
177: torsion ( 0.010, 0.212, -0.138) ( 0.010, 0.212, -0.138) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 1.240, 0.796, -8.184) ( 1.240, 0.796, -8.184) ( 0.02, 0.00, 0.00)
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177: 21 (-63.090, -43.510, -52.283) (-63.085, -43.498, -52.281) ( 0.01, 0.03, 0.00)
177: bond (-21.882, -53.796, 9.267) (-21.880, -53.784, 9.268) ( 0.01, 0.02, 0.01)
177: angle (-42.282, 6.801, -60.352) (-42.280, 6.801, -60.350) ( 0.01, 0.01, 0.00)
177: torsion ( 0.135, 0.242, 1.726) ( 0.135, 0.242, 1.726) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 0.898, 3.181, -2.868) ( 0.899, 3.181, -2.868) ( 0.02, 0.00, 0.00)
177: electro ( 0.041, 0.062, -0.056) ( 0.041, 0.062, -0.056) ( 0.00, 0.00, 0.00)
177: 22 (-26.831, -85.474, -162.750) (-26.818, -85.471, -162.747) ( 0.05, 0.00, 0.00)
177: bond ( 48.229, -13.904, -17.372) ( 48.241, -13.903, -17.370) ( 0.02, 0.01, 0.01)
177: angle (-75.013, -75.597, -147.824) (-75.012, -75.596, -147.822) ( 0.00, 0.00, 0.00)
177: torsion ( 0.039, 0.436, -0.240) ( 0.039, 0.436, -0.240) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.104, 3.478, 2.557) ( -0.104, 3.478, 2.557) ( 0.00, 0.00, 0.00)
177: electro ( 0.018, 0.113, 0.128) ( 0.018, 0.113, 0.128) ( 0.00, 0.00, 0.00)
177: 23 ( 33.747, -52.410, -106.699) ( 33.750, -52.404, -106.689) ( 0.01, 0.01, 0.01)
177: bond (-16.946, 27.100, -50.783) (-16.944, 27.103, -50.773) ( 0.01, 0.01, 0.02)
177: angle ( 51.568, -82.556, -61.278) ( 51.570, -82.553, -61.278) ( 0.00, 0.00, 0.00)
177: torsion ( -0.261, -0.133, 0.016) ( -0.261, -0.133, 0.016) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.764, 3.067, 5.256) ( -0.764, 3.067, 5.256) ( 0.00, 0.00, 0.00)
177: electro ( 0.149, 0.111, 0.090) ( 0.149, 0.111, 0.090) ( 0.00, 0.00, 0.00)
177: 24 ( 49.461, -53.866, -118.082) ( 49.465, -53.854, -118.079) ( 0.01, 0.02, 0.00)
177: bond (-19.199, -42.597, -7.004) (-19.197, -42.585, -7.004) ( 0.01, 0.03, 0.01)
177: angle ( 70.070, -12.969, -113.206) ( 70.072, -12.969, -113.204) ( 0.00, 0.00, 0.00)
177: torsion ( 0.095, -0.051, 0.051) ( 0.095, -0.051, 0.051) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -1.554, 1.700, 1.922) ( -1.554, 1.700, 1.922) ( 0.00, 0.00, 0.00)
177: electro ( 0.049, 0.051, 0.155) ( 0.049, 0.051, 0.155) ( 0.00, 0.00, 0.00)
177: 25 (-25.952, 20.240, -3.550) (-25.947, 20.250, -3.547) ( 0.02, 0.05, 0.09)
177: bond ( 1.906, 3.328, -1.859) ( 1.909, 3.337, -1.856) ( 0.15, 0.26, 0.15)
177: angle (-23.590, 6.922, -11.820) (-23.588, 6.923, -11.820) ( 0.01, 0.01, 0.00)
177: torsion ( -5.397, 12.560, 17.032) ( -5.397, 12.561, 17.032) ( 0.00, 0.00, 0.00)
177: oop ( -0.943, -3.058, -6.468) ( -0.943, -3.058, -6.468) ( 0.00, 0.00, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ce3_1fn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ceh_ave.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cej_avf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cem_avd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cen_fxa.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cf6_sp1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cf9_agi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cfl_5ch.sdf
178: angle ( -3.766, -60.057, -0.119) ( -3.750, -60.047, -0.117) ( 0.43, 0.02, 0.02)
178: torsion ( 0.015, -0.012, -0.359) ( 0.015, -0.012, -0.357) ( 0.00, 0.00, 0.09)
178: vdw ( 2.605, -0.132, -0.008) ( 2.605, -0.132, -0.008) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 4 (218.197, 351.442, -5.584) (218.285, 351.514, -5.579) ( 0.04, 0.02, 0.09)
178: bond (156.798, 315.167, -4.502) (156.875, 315.223, -4.500) ( 0.05, 0.02, 0.06)
178: angle ( 55.844, 32.080, -0.601) ( 55.856, 32.094, -0.601) ( 0.02, 0.05, 0.00)
178: torsion ( -0.002, -0.005, 0.943) ( -0.002, -0.005, 0.946) ( 0.00, 0.00, 0.24)
178: vdw ( 5.556, 4.201, -1.424) ( 5.556, 4.201, -1.424) ( 0.00, 0.01, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 5 (-203.363, -391.514, -1.242) (-203.352, -391.496, -1.239) ( 0.01, 0.00, 0.19)
178: bond (-224.009, -386.559, 5.182) (-224.002, -386.542, 5.184) ( 0.00, 0.00, 0.04)
178: angle ( -4.111, 2.380, 0.062) ( -4.107, 2.381, 0.062) ( 0.08, 0.05, 0.00)
178: torsion ( 0.004, 0.005, 0.542) ( 0.004, 0.005, 0.542) ( 0.00, 0.00, 0.03)
178: vdw ( 24.753, -7.340, -7.027) ( 24.754, -7.340, -7.027) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 6 (-745.376, 1325.888, -16.743) (-745.286, 1325.961, -16.734) ( 0.01, 0.01, 0.06)
178: bond (-680.841, 1288.888, -17.462) (-680.761, 1288.945, -17.456) ( 0.01, 0.00, 0.03)
178: angle (-62.286, 33.325, 2.422) (-62.276, 33.341, 2.424) ( 0.02, 0.05, 0.06)
178: torsion ( -0.001, -0.005, -1.701) ( -0.001, -0.005, -1.699) ( 0.00, 0.00, 0.14)
178: vdw ( -2.248, 3.679, -0.003) ( -2.248, 3.679, -0.003) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 7 (-379.576, -9.468, -4.080) (-379.510, -9.372, -4.075) ( 0.02, 1.02, 0.12)
178: bond (-388.385, 67.010, -2.879) (-388.333, 67.095, -2.877) ( 0.01, 0.13, 0.08)
178: angle ( 9.372, -71.185, -1.456) ( 9.385, -71.173, -1.456) ( 0.14, 0.02, 0.03)
178: torsion ( -0.012, -0.012, 1.120) ( -0.012, -0.012, 1.123) ( 0.00, 0.00, 0.27)
178: vdw ( -0.551, -5.281, -0.866) ( -0.550, -5.281, -0.866) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 8 (437.367, -12.590, 0.525) (437.388, -12.583, 0.527) ( 0.00, 0.06, 0.12)
178: bond (440.100, -5.846, 2.920) (440.121, -5.844, 2.922) ( 0.00, 0.03, 0.06)
178: angle ( 0.050, 3.730, -0.126) ( 0.050, 3.734, -0.126) ( 0.00, 0.12, 0.00)
178: torsion ( -0.001, 0.001, 0.156) ( -0.001, 0.001, 0.157) ( 0.00, 0.00, 0.01)
178: vdw ( -2.782, -10.475, -2.426) ( -2.782, -10.474, -2.426) ( 0.00, 0.01, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 9 (-1298.501, -414.353, -25.601) (-1298.426, -414.267, -25.591) ( 0.01, 0.02, 0.04)
178: bond (-1389.179, -512.381, -26.576) (-1389.117, -512.307, -26.570) ( 0.00, 0.01, 0.02)
178: angle ( 90.035, 97.583, 1.312) ( 90.048, 97.595, 1.314) ( 0.02, 0.01, 0.15)
178: torsion ( -0.002, 0.019, -0.340) ( -0.002, 0.019, -0.338) ( 0.00, 0.00, 0.08)
178: vdw ( 0.645, 0.427, 0.003) ( 0.645, 0.427, 0.003) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 10 (-172.645, 75.624, 0.228) (-172.591, 75.695, 0.232) ( 0.03, 0.09, 0.08)
178: bond (-98.169, 9.837, 0.225) (-98.126, 9.903, 0.225) ( 0.04, 0.68, 0.01)
178: angle (-68.504, 69.057, -0.619) (-68.494, 69.061, -0.617) ( 0.02, 0.01, 0.11)
178: torsion ( 0.018, -0.014, 1.257) ( 0.018, -0.014, 1.258) ( 0.00, 0.00, 0.09)
178: vdw ( -5.989, -3.255, -0.635) ( -5.989, -3.255, -0.635) ( 0.00, 0.00, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cgf_jnf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cgo_jno.sdf
177: vdw ( 1.851, 0.130, -0.420) ( 1.851, 0.130, -0.420) ( 0.00, 0.00, 0.00)
177: electro ( 0.220, 0.357, -0.016) ( 0.220, 0.357, -0.016) ( 0.00, 0.00, 0.00)
177: 26 ( 48.248, -41.655, -49.930) ( 48.259, -41.652, -49.928) ( 0.02, 0.01, 0.00)
177: bond ( 9.516, 2.414, 4.595) ( 9.527, 2.415, 4.598) ( 0.12, 0.03, 0.06)
177: angle ( -4.786, -23.109, 22.053) ( -4.786, -23.107, 22.054) ( 0.00, 0.01, 0.00)
177: torsion ( 38.058, -14.848, -71.060) ( 38.058, -14.848, -71.061) ( 0.00, 0.00, 0.00)
177: oop ( 4.587, -5.572, -6.578) ( 4.587, -5.572, -6.578) ( 0.00, 0.00, 0.00)
177: vdw ( 0.374, -0.651, 0.336) ( 0.374, -0.651, 0.336) ( 0.00, 0.00, 0.00)
177: electro ( 0.499, 0.111, 0.724) ( 0.499, 0.111, 0.724) ( 0.00, 0.00, 0.00)
177: 27 (-40.977, 7.509, 19.060) (-40.974, 7.509, 19.074) ( 0.01, 0.00, 0.07)
177: bond ( 1.028, -0.156, 4.309) ( 1.029, -0.156, 4.323) ( 0.07, 0.00, 0.32)
177: angle (-13.326, 32.552, 4.350) (-13.325, 32.553, 4.350) ( 0.01, 0.00, 0.00)
177: torsion (-20.425, -20.126, 4.133) (-20.425, -20.127, 4.133) ( 0.00, 0.00, 0.00)
177: oop ( -8.448, -5.700, 1.805) ( -8.448, -5.700, 1.805) ( 0.00, 0.00, 0.00)
177: vdw ( -0.589, 1.362, 3.138) ( -0.589, 1.362, 3.138) ( 0.00, 0.00, 0.00)
177: electro ( 0.783, -0.423, 1.325) ( 0.783, -0.423, 1.325) ( 0.00, 0.00, 0.00)
177: 28 (-97.293, 158.369, -77.769) (-97.282, 158.372, -77.764) ( 0.01, 0.00, 0.01)
177: bond ( -9.367, -1.702, 6.347) ( -9.357, -1.702, 6.352) ( 0.10, 0.02, 0.07)
177: angle (-80.364, 143.566, -79.911) (-80.363, 143.569, -79.911) ( 0.00, 0.00, 0.00)
177: torsion ( -6.084, 24.848, -2.304) ( -6.084, 24.848, -2.303) ( 0.00, 0.00, 0.01)
177: oop ( -2.651, -5.664, -5.423) ( -2.651, -5.664, -5.423) ( 0.00, 0.00, 0.00)
177: vdw ( 1.654, -3.117, 3.458) ( 1.654, -3.117, 3.458) ( 0.01, 0.00, 0.00)
177: electro ( -0.480, 0.438, 0.064) ( -0.480, 0.438, 0.064) ( 0.00, 0.00, 0.00)
177: 29 ( 46.424, 30.854, 66.418) ( 46.435, 30.860, 66.421) ( 0.02, 0.02, 0.00)
177: bond ( 61.542, 36.037, 8.889) ( 61.552, 36.041, 8.890) ( 0.02, 0.01, 0.01)
177: angle (-12.493, 3.768, 71.212) (-12.492, 3.770, 71.214) ( 0.01, 0.05, 0.00)
177: torsion ( 0.930, -1.144, -1.798) ( 0.930, -1.144, -1.798) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -4.446, -8.200, -12.840) ( -4.446, -8.199, -12.840) ( 0.00, 0.00, 0.00)
177: electro ( 0.892, 0.393, 0.955) ( 0.892, 0.393, 0.955) ( 0.00, 0.00, 0.00)
177: 30 (-48.239, 25.591, 117.949) (-48.237, 25.605, 117.952) ( 0.00, 0.05, 0.00)
177: bond ( -6.792, 53.013, 9.932) ( -6.792, 53.026, 9.933) ( 0.01, 0.03, 0.01)
177: angle (-43.464, -26.225, 110.281) (-43.462, -26.225, 110.283) ( 0.00, 0.00, 0.00)
177: torsion ( 1.154, 0.032, 0.620) ( 1.154, 0.032, 0.620) ( 0.01, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 0.846, -1.353, -3.547) ( 0.846, -1.353, -3.547) ( 0.00, 0.00, 0.00)
177: electro ( 0.017, 0.124, 0.662) ( 0.017, 0.124, 0.662) ( 0.00, 0.00, 0.00)
177: 31 (-56.565, 43.312, 101.137) (-56.560, 43.315, 101.148) ( 0.01, 0.01, 0.01)
177: bond ( 23.742, -12.645, 46.900) ( 23.745, -12.644, 46.910) ( 0.01, 0.01, 0.02)
177: angle (-81.124, 57.327, 56.513) (-81.122, 57.329, 56.514) ( 0.00, 0.00, 0.00)
177: torsion ( -0.177, -0.309, 0.007) ( -0.177, -0.309, 0.007) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 0.958, -1.189, -2.767) ( 0.958, -1.189, -2.767) ( 0.00, 0.00, 0.00)
177: electro ( 0.037, 0.127, 0.484) ( 0.037, 0.127, 0.484) ( 0.00, 0.00, 0.00)
177: 32 (-45.479, 41.742, 115.912) (-45.466, 41.746, 115.915) ( 0.03, 0.01, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ch6_311.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ch9_xrg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3chc_zrg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3chd_wrg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cho_4bg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3chp_4bo.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3chq_4bq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3chr_4bs.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3chs_4bu.sdf
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 11 ( -1.370, -112.984, -1.408) ( -1.281, -112.907, -1.405) ( 6.45, 0.07, 0.18)
178: bond ( 10.704, 61.334, 0.663) ( 10.779, 61.399, 0.664) ( 0.70, 0.10, 0.05)
178: angle (-16.150, -176.774, -2.413) (-16.137, -176.761, -2.413) ( 0.08, 0.01, 0.01)
178: torsion ( -0.004, -0.005, 0.241) ( -0.004, -0.005, 0.243) ( 0.00, 0.00, 0.05)
178: vdw ( 4.081, 2.460, 0.102) ( 4.081, 2.460, 0.102) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 12 (1511.671, 514.801, 32.839) (1511.714, 514.855, 32.892) ( 0.00, 0.01, 0.16)
178: bond (1515.153, 517.997, 31.429) (1515.184, 518.038, 31.470) ( 0.00, 0.01, 0.13)
178: angle ( -2.913, -1.712, 0.561) ( -2.901, -1.699, 0.572) ( 0.43, 0.76, 0.58)
178: torsion ( -0.009, -0.018, 0.871) ( -0.009, -0.018, 0.871) ( 0.00, 0.00, 0.03)
178: vdw ( -0.560, -1.465, -0.022) ( -0.560, -1.465, -0.022) ( 0.00, 0.01, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 13 (-1597.410, -19.629, 16.286) (-1597.368, -19.574, 16.339) ( 0.00, 0.28, 0.32)
178: bond (-1606.438, -16.395, 16.722) (-1606.408, -16.353, 16.764) ( 0.00, 0.25, 0.25)
178: angle ( 6.182, 1.035, -0.764) ( 6.194, 1.048, -0.753) ( 0.20, 1.27, 0.80)
178: torsion ( 0.004, 0.001, 0.323) ( 0.004, 0.001, 0.323) ( 0.00, 0.00, 0.01)
178: vdw ( 2.842, -4.270, 0.006) ( 2.843, -4.270, 0.006) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 14 (767.883, -1400.424, 14.698) (767.935, -1400.378, 14.751) ( 0.01, 0.00, 0.36)
178: bond (773.726, -1413.341, 15.101) (773.765, -1413.308, 15.143) ( 0.01, 0.00, 0.28)
178: angle ( -2.491, 8.410, -1.096) ( -2.478, 8.422, -1.085) ( 0.52, 0.15, 0.96)
178: torsion ( -0.003, 0.007, 0.696) ( -0.003, 0.007, 0.696) ( 0.00, 0.00, 0.02)
178: vdw ( -3.349, 4.500, -0.003) ( -3.348, 4.501, -0.003) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 15 ( 2.573, 35.827, 0.685) ( 2.579, 35.856, 0.685) ( 0.23, 0.08, 0.03)
178: bond ( -0.167, 36.326, 0.800) ( -0.167, 36.355, 0.800) ( 0.00, 0.08, 0.01)
178: angle ( -1.606, 0.002, -0.444) ( -1.600, 0.002, -0.444) ( 0.35, 0.00, 0.01)
178: torsion ( 0.001, -0.006, 0.275) ( 0.001, -0.006, 0.276) ( 0.00, 0.00, 0.01)
178: vdw ( 4.345, -0.496, 0.053) ( 4.345, -0.496, 0.053) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 16 ( -5.358, -55.102, -3.092) ( -5.354, -55.074, -3.088) ( 0.06, 0.05, 0.13)
178: bond ( -0.905, -54.774, -2.312) ( -0.905, -54.746, -2.313) ( 0.02, 0.05, 0.01)
178: angle ( 2.713, -0.017, -0.653) ( 2.717, -0.017, -0.649) ( 0.12, 0.00, 0.27)
178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: vdw ( -7.166, -0.310, -0.127) ( -7.166, -0.310, -0.127) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 17 (-23.805, 13.685, 42.227) (-23.797, 13.691, 42.247) ( 0.04, 0.04, 0.05)
178: bond (-23.472, 15.259, 41.413) (-23.466, 15.262, 41.432) ( 0.03, 0.02, 0.05)
178: angle ( 0.354, -0.124, 0.245) ( 0.356, -0.120, 0.246) ( 0.09, 0.04, 0.03)
178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: vdw ( -0.687, -1.450, 0.570) ( -0.687, -1.450, 0.570) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 18 (-26.013, 17.980, -45.828) (-26.004, 17.987, -45.809) ( 0.03, 0.04, 0.04)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cj0_sx2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cj2_sx3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cj3_sx4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cj4_sx5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cj5_sx6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cjf_sav.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cjg_kim.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cjo_k30.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cjt_2mm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cke_fdf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cld_gw6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cm2_x23.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cm7_x22.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cmp_dbh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cmp_eb4.sdf
177: bond (-49.033, -17.444, 10.722) (-49.021, -17.442, 10.722) ( 0.02, 0.01, 0.01)
177: angle ( 2.327, 59.493, 107.416) ( 2.327, 59.495, 107.418) ( 0.01, 0.00, 0.00)
177: torsion ( -0.160, 0.329, -0.198) ( -0.160, 0.329, -0.198) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 1.559, -0.627, -2.586) ( 1.559, -0.627, -2.586) ( 0.00, 0.00, 0.00)
177: electro ( -0.172, -0.008, 0.558) ( -0.172, -0.008, 0.558) ( 0.00, 0.00, 0.00)
177: 33 (293.648, -251.208, -276.812) (293.638, -251.194, -276.821) ( 0.00, 0.01, 0.00)
177: bond ( -6.169, -16.241, 7.214) ( -6.167, -16.229, 7.216) ( 0.03, 0.07, 0.03)
177: angle (299.894, -238.899, -280.972) (299.888, -238.896, -280.978) ( 0.00, 0.00, 0.00)
177: torsion ( -4.857, -0.334, -4.901) ( -4.862, -0.334, -4.905) ( 0.10, 0.00, 0.10)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: electro ( 4.779, 4.265, 1.847) ( 4.779, 4.265, 1.847) ( 0.00, 0.00, 0.00)
177: ok 30 # gradients
177: ok 31 # energy
177:
177: V A L I D A T E G R A D I E N T S
177:
177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
177: ----------------------------------------------------------------------------------------
177: 1 ( -3.442, -19.470, -1.727) ( -3.415, -19.442, -1.701) ( 0.78, 0.14, 1.49)
177: bond (-12.046, -1.217, -1.927) (-12.027, -1.199, -1.908) ( 0.16, 1.52, 0.97)
177: angle ( 7.238, -12.120, 0.945) ( 7.246, -12.112, 0.952) ( 0.11, 0.07, 0.66)
177: torsion ( 0.582, -6.068, -1.073) ( 0.582, -6.068, -1.073) ( 0.00, 0.00, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 0.998, 0.178, 0.421) ( 0.998, 0.178, 0.421) ( 0.00, 0.00, 0.00)
177: electro ( -0.214, -0.242, -0.093) ( -0.214, -0.242, -0.093) ( 0.00, 0.00, 0.00)
177: 2 (245.840, -11.757, 72.267) (245.875, -11.718, 72.276) ( 0.01, 0.33, 0.01)
177: bond ( 77.690, 69.207, 45.161) ( 77.715, 69.238, 45.167) ( 0.03, 0.04, 0.01)
177: angle (172.284, -82.905, 35.928) (172.294, -82.898, 35.930) ( 0.01, 0.01, 0.01)
177: torsion ( 2.384, 5.248, -10.001) ( 2.384, 5.248, -9.999) ( 0.00, 0.00, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -7.633, -2.172, -2.491) ( -7.633, -2.172, -2.491) ( 0.00, 0.00, 0.00)
177: electro ( 1.115, -1.134, 3.669) ( 1.115, -1.134, 3.669) ( 0.00, 0.00, 0.00)
177: 3 ( -5.078, 4.446, -6.954) ( -5.074, 4.459, -6.952) ( 0.07, 0.29, 0.03)
177: bond ( 1.459, 4.293, -0.351) ( 1.460, 4.305, -0.351) ( 0.10, 0.29, 0.00)
177: angle ( -2.925, 0.321, -8.216) ( -2.923, 0.322, -8.214) ( 0.07, 0.01, 0.03)
177: torsion ( -0.484, 0.301, 1.681) ( -0.484, 0.301, 1.681) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -3.960, -0.223, -0.119) ( -3.960, -0.223, -0.119) ( 0.00, 0.00, 0.00)
177: electro ( 0.833, -0.247, 0.052) ( 0.833, -0.247, 0.052) ( 0.00, 0.00, 0.00)
177: 4 ( 0.711, 2.002, -4.913) ( 0.717, 2.008, -4.907) ( 0.45, 0.30, 0.13)
177: bond ( 2.553, -2.568, -2.673) ( 2.558, -2.564, -2.668) ( 0.18, 0.18, 0.19)
177: angle ( 6.931, 6.816, 0.094) ( 6.933, 6.818, 0.096) ( 0.02, 0.02, 0.01)
177: torsion ( 0.207, 1.182, -0.937) ( 0.207, 1.182, -0.937) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -8.964, -2.417, -1.160) ( -8.963, -2.417, -1.160) ( 0.00, 0.00, 0.00)
177: electro ( -0.017, -1.011, -0.237) ( -0.017, -1.011, -0.237) ( 0.00, 0.00, 0.00)
177: 5 ( -9.656, -0.763, 3.225) ( -9.654, -0.760, 3.238) ( 0.03, 0.25, 0.40)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cn8_spd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cnp_sp7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cns_sp8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cnt_sp9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3co9_3ms.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3coh_83h.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cow_52h.sdf
177: bond ( 0.268, -0.904, 2.749) ( 0.268, -0.902, 2.762) ( 0.00, 0.12, 0.46)
177: angle ( -8.963, -2.205, 0.150) ( -8.960, -2.203, 0.150) ( 0.03, 0.08, 0.00)
177: torsion ( -0.431, 3.040, 1.035) ( -0.431, 3.040, 1.035) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.944, -0.045, -0.815) ( -0.944, -0.045, -0.815) ( 0.00, 0.00, 0.00)
177: electro ( 0.413, -0.650, 0.106) ( 0.413, -0.650, 0.106) ( 0.00, 0.00, 0.00)
177: 6 (-36.959, 41.759, 10.918) (-36.945, 41.776, 10.920) ( 0.04, 0.04, 0.02)
177: bond (-35.916, 42.475, 9.669) (-35.905, 42.491, 9.670) ( 0.03, 0.04, 0.01)
177: angle ( 17.939, 12.987, 9.543) ( 17.941, 12.988, 9.543) ( 0.01, 0.01, 0.01)
177: torsion ( -0.378, -0.725, 1.780) ( -0.378, -0.725, 1.781) ( 0.00, 0.00, 0.02)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw (-18.582, -23.931, -9.878) (-18.581, -23.931, -9.877) ( 0.00, 0.00, 0.00)
177: electro ( -0.021, 10.953, -0.197) ( -0.021, 10.953, -0.197) ( 0.00, 0.00, 0.00)
177: 7 (-199.429, 120.899, -77.246) (-199.398, 120.930, -77.238) ( 0.02, 0.03, 0.01)
177: bond ( 13.550, -89.413, -25.470) ( 13.572, -89.390, -25.463) ( 0.16, 0.03, 0.03)
177: angle (-210.716, 213.999, -68.344) (-210.707, 214.006, -68.343) ( 0.00, 0.00, 0.00)
177: torsion ( -4.940, -8.461, 21.084) ( -4.940, -8.461, 21.085) ( 0.00, 0.00, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 8.003, 3.819, 1.416) ( 8.003, 3.819, 1.416) ( 0.00, 0.00, 0.00)
177: electro ( -5.327, 0.956, -5.932) ( -5.327, 0.956, -5.932) ( 0.00, 0.00, 0.00)
177: 8 ( 17.829, -6.420, -8.233) ( 17.839, -6.411, -8.232) ( 0.06, 0.14, 0.02)
177: bond ( 11.126, -10.112, -2.792) ( 11.135, -10.104, -2.792) ( 0.08, 0.07, 0.02)
177: angle ( 2.321, 2.490, 0.248) ( 2.323, 2.491, 0.248) ( 0.07, 0.06, 0.02)
177: torsion ( 1.088, 3.350, -7.788) ( 1.088, 3.350, -7.788) ( 0.00, 0.00, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 0.125, -0.148, -0.002) ( 0.125, -0.148, -0.002) ( 0.00, 0.00, 0.00)
177: electro ( 3.169, -2.000, 2.101) ( 3.169, -2.000, 2.101) ( 0.00, 0.00, 0.00)
177: 9 (225.116, -321.223, 133.735) (225.145, -321.196, 133.756) ( 0.01, 0.01, 0.02)
177: bond ( -7.634, -53.638, -8.757) ( -7.613, -53.619, -8.744) ( 0.28, 0.04, 0.15)
177: angle (237.812, -267.792, 150.866) (237.821, -267.785, 150.875) ( 0.00, 0.00, 0.01)
177: torsion ( -4.970, -6.735, -10.679) ( -4.970, -6.735, -10.679) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 1.986, 8.543, 3.971) ( 1.986, 8.543, 3.971) ( 0.00, 0.00, 0.00)
177: electro ( -2.078, -1.601, -1.667) ( -2.078, -1.601, -1.667) ( 0.00, 0.00, 0.00)
177: 10 ( 18.528, 116.935, -222.952) ( 18.546, 116.955, -222.926) ( 0.10, 0.02, 0.01)
177: bond ( 2.883, 25.720, 65.467) ( 2.898, 25.734, 65.488) ( 0.52, 0.05, 0.03)
177: angle ( 6.976, 87.919, -281.200) ( 6.979, 87.924, -281.195) ( 0.04, 0.01, 0.00)
177: torsion ( -3.682, -6.591, -12.371) ( -3.682, -6.591, -12.372) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 13.215, 13.749, 3.629) ( 13.216, 13.749, 3.630) ( 0.00, 0.00, 0.00)
177: electro ( -0.864, -3.861, 1.523) ( -0.864, -3.861, 1.523) ( 0.00, 0.00, 0.00)
177: 11 (-263.679, 218.198, 51.373) (-263.650, 218.212, 51.399) ( 0.01, 0.01, 0.05)
177: bond (-86.760, 50.952, 24.119) (-86.735, 50.959, 24.136) ( 0.03, 0.01, 0.07)
177: angle (-183.958, 105.187, 32.275) (-183.954, 105.194, 32.283) ( 0.00, 0.01, 0.03)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3coy_53h.sdf
178: bond (-25.679, 20.707, -44.275) (-25.673, 20.711, -44.257) ( 0.02, 0.02, 0.04)
178: angle ( 0.650, -0.562, -0.642) ( 0.653, -0.559, -0.640) ( 0.17, 0.19, 0.09)
178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: vdw ( -0.984, -2.165, -0.912) ( -0.984, -2.165, -0.912) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 19 ( 18.649, 13.540, -51.805) ( 18.654, 13.545, -51.781) ( 0.03, 0.04, 0.05)
178: bond ( 17.904, 14.252, -51.223) ( 17.907, 14.254, -51.200) ( 0.01, 0.01, 0.05)
178: angle ( -0.297, 0.111, -0.072) ( -0.295, 0.115, -0.071) ( 0.09, 0.04, 0.00)
178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: vdw ( 1.042, -0.823, -0.511) ( 1.042, -0.823, -0.511) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 20 ( 26.856, -48.497, 14.020) ( 26.862, -48.474, 14.025) ( 0.02, 0.05, 0.04)
178: bond ( 19.705, -50.862, 13.120) ( 19.708, -50.840, 13.122) ( 0.02, 0.04, 0.01)
178: angle ( -4.217, -1.717, -0.326) ( -4.214, -1.717, -0.322) ( 0.07, 0.04, 0.13)
178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: vdw ( 11.368, 4.083, 1.226) ( 11.368, 4.083, 1.226) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 21 ( 26.291, 34.034, 41.064) ( 26.297, 34.049, 41.078) ( 0.02, 0.04, 0.04)
178: bond ( 19.193, 38.169, 38.169) ( 19.196, 38.181, 38.181) ( 0.01, 0.03, 0.03)
178: angle ( -1.707, 1.023, -0.171) ( -1.704, 1.026, -0.169) ( 0.17, 0.22, 0.04)
178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: vdw ( 8.805, -5.158, 3.066) ( 8.806, -5.158, 3.066) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 22 (-45.738, 8.622, 38.333) (-45.719, 8.625, 38.345) ( 0.04, 0.04, 0.03)
178: bond (-45.865, -2.697, 34.786) (-45.848, -2.697, 34.796) ( 0.04, 0.01, 0.03)
178: angle ( -0.123, -3.161, -0.408) ( -0.122, -3.158, -0.406) ( 0.02, 0.11, 0.11)
178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: vdw ( 0.251, 14.480, 3.955) ( 0.251, 14.480, 3.955) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 23 ( 7.676, 59.393, 23.469) ( 7.690, 59.410, 23.476) ( 0.17, 0.03, 0.03)
178: bond ( 35.496, 42.507, 18.313) ( 35.506, 42.521, 18.315) ( 0.03, 0.03, 0.01)
178: angle ( 5.136, -3.971, -0.748) ( 5.138, -3.970, -0.744) ( 0.04, 0.04, 0.28)
178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: vdw (-32.955, 20.858, 5.905) (-32.954, 20.858, 5.905) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 24 (-16.429, 12.100, -51.807) (-16.423, 12.105, -51.782) ( 0.04, 0.04, 0.05)
178: bond (-16.682, 10.967, -51.378) (-16.680, 10.968, -51.354) ( 0.01, 0.01, 0.05)
178: angle ( 0.190, 0.171, -0.026) ( 0.194, 0.174, -0.026) ( 0.07, 0.06, 0.00)
178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: vdw ( 0.063, 0.962, -0.403) ( 0.063, 0.962, -0.403) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: ok 20 # gradients
178: ok 21 # energy
178:
178: V A L I D A T E G R A D I E N T S
178:
178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
178: ----------------------------------------------------------------------------------------
178: 1 (-43.157, -57.858, -15.760) (-43.113, -57.813, -15.714) ( 0.10, 0.08, 0.29)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3coz_54h.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cp6_rsx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cp9_c19.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cpb_c92.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cpc_c52.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cpo_fp2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cqe_p91.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cqu_cqu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cqw_cqw.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cr0_809.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cr5_pnt.sdf
177: torsion ( 11.442, 45.536, -10.233) ( 11.442, 45.536, -10.232) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -4.258, 8.635, 3.973) ( -4.258, 8.635, 3.973) ( 0.01, 0.00, 0.00)
177: electro ( -0.145, 7.888, 1.239) ( -0.145, 7.888, 1.239) ( 0.00, 0.00, 0.00)
177: 12 ( 33.659, -29.203, -13.271) ( 33.660, -29.198, -13.260) ( 0.00, 0.02, 0.08)
177: bond ( -2.965, -10.550, -17.782) ( -2.964, -10.546, -17.773) ( 0.01, 0.03, 0.06)
177: angle ( 29.381, -16.906, 5.130) ( 29.382, -16.904, 5.130) ( 0.00, 0.01, 0.01)
177: torsion ( 2.468, -2.830, 1.267) ( 2.468, -2.830, 1.267) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 6.831, 3.273, -1.575) ( 6.831, 3.273, -1.575) ( 0.00, 0.00, 0.00)
177: electro ( -2.057, -2.191, -0.311) ( -2.057, -2.191, -0.311) ( 0.00, 0.00, 0.00)
177: 13 ( 34.183, -87.299, 25.278) ( 34.193, -87.289, 25.282) ( 0.03, 0.01, 0.02)
177: bond ( 19.364, -72.216, 32.658) ( 19.373, -72.208, 32.660) ( 0.05, 0.01, 0.01)
177: angle ( 19.573, -26.239, -15.673) ( 19.574, -26.237, -15.671) ( 0.01, 0.01, 0.01)
177: torsion ( -2.281, 5.380, 13.128) ( -2.280, 5.380, 13.128) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -2.612, 3.838, -4.037) ( -2.611, 3.839, -4.037) ( 0.01, 0.00, 0.00)
177: electro ( 0.138, 1.937, -0.798) ( 0.138, 1.937, -0.798) ( 0.00, 0.00, 0.00)
177: 14 (-146.962, -31.735, 70.658) (-146.940, -31.723, 70.705) ( 0.02, 0.04, 0.07)
177: bond ( 62.265, 2.720, -105.238) ( 62.280, 2.728, -105.200) ( 0.02, 0.27, 0.04)
177: angle (-199.845, -11.711, 169.340) (-199.837, -11.707, 169.347) ( 0.00, 0.04, 0.00)
177: torsion ( -3.423, -15.710, 3.976) ( -3.423, -15.710, 3.976) ( 0.01, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -9.752, -0.703, 4.859) ( -9.752, -0.703, 4.859) ( 0.00, 0.00, 0.00)
177: electro ( 3.792, -6.331, -2.278) ( 3.792, -6.331, -2.278) ( 0.00, 0.00, 0.00)
177: 15 ( 26.723, -0.726, -10.858) ( 26.726, -0.714, -10.856) ( 0.01, 0.94, 0.03)
177: bond ( -0.092, -2.399, -0.719) ( -0.092, -2.387, -0.718) ( 0.00, 0.53, 0.08)
177: angle ( 27.753, 2.469, -11.756) ( 27.757, 2.469, -11.754) ( 0.01, 0.01, 0.01)
177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -2.584, 0.797, 0.768) ( -2.584, 0.797, 0.768) ( 0.00, 0.00, 0.00)
177: electro ( 1.645, -1.594, 0.848) ( 1.645, -1.594, 0.848) ( 0.00, 0.00, 0.00)
177: 16 ( 62.434, -27.811, 26.947) ( 62.438, -27.810, 26.973) ( 0.01, 0.01, 0.10)
177: bond ( -3.261, -2.027, 15.582) ( -3.260, -2.027, 15.608) ( 0.03, 0.02, 0.16)
177: angle ( 64.819, -38.061, 8.596) ( 64.821, -38.059, 8.596) ( 0.00, 0.00, 0.00)
177: torsion ( 5.845, 10.205, 2.546) ( 5.845, 10.205, 2.546) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -9.040, -0.891, 3.300) ( -9.040, -0.891, 3.300) ( 0.00, 0.00, 0.00)
177: electro ( 4.070, 2.963, -3.077) ( 4.070, 2.963, -3.077) ( 0.00, 0.00, 0.00)
177: 17 (-111.712, 155.037, -72.705) (-111.687, 155.062, -72.679) ( 0.02, 0.02, 0.03)
177: bond (-61.202, 38.262, -28.857) (-61.186, 38.277, -28.840) ( 0.03, 0.04, 0.06)
177: angle (-47.834, 110.585, -38.924) (-47.825, 110.594, -38.915) ( 0.02, 0.01, 0.02)
177: torsion ( -2.088, 4.781, -3.597) ( -2.087, 4.781, -3.597) ( 0.01, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.438, 2.373, -2.058) ( -0.438, 2.373, -2.058) ( 0.00, 0.00, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3crb_cou.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cs4_cov.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cs6_0co.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3csj_cbl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cso_xni.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cth_319.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ctj_320.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ctt_3cu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cuf_9mr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cug_g3i.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cuh_g2i.sdf
177: electro ( -0.150, -0.964, 0.730) ( -0.150, -0.964, 0.730) ( 0.00, 0.00, 0.00)
177: 18 ( 13.365, -88.460, -15.407) ( 13.393, -88.432, -15.379) ( 0.21, 0.03, 0.18)
177: bond ( 23.033, -22.454, 19.510) ( 23.051, -22.435, 19.528) ( 0.08, 0.08, 0.10)
177: angle ( -6.494, -32.659, -49.288) ( -6.485, -32.649, -49.279) ( 0.14, 0.03, 0.02)
177: torsion ( -0.656, -30.683, 14.655) ( -0.656, -30.683, 14.655) ( 0.01, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 2.375, -3.297, -0.779) ( 2.376, -3.297, -0.779) ( 0.01, 0.00, 0.01)
177: electro ( -4.893, 0.633, 0.495) ( -4.893, 0.633, 0.495) ( 0.00, 0.00, 0.00)
177: 19 ( 47.130, -64.556, -23.523) ( 47.157, -64.529, -23.496) ( 0.06, 0.04, 0.11)
177: bond ( 6.702, -5.903, -10.312) ( 6.720, -5.885, -10.294) ( 0.28, 0.31, 0.18)
177: angle ( 35.929, -62.760, 8.488) ( 35.937, -62.752, 8.496) ( 0.02, 0.01, 0.09)
177: torsion ( -4.275, -1.779, -0.880) ( -4.275, -1.779, -0.880) ( 0.00, 0.01, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 8.580, 4.470, -19.699) ( 8.580, 4.470, -19.698) ( 0.00, 0.00, 0.00)
177: electro ( 0.194, 1.417, -1.119) ( 0.194, 1.417, -1.119) ( 0.00, 0.00, 0.00)
177: 20 ( 66.259, 1.063, 44.559) ( 66.286, 1.090, 44.586) ( 0.04, 2.51, 0.06)
177: bond ( 16.923, 12.912, 10.627) ( 16.941, 12.930, 10.646) ( 0.11, 0.14, 0.17)
177: angle ( 41.049, -17.605, 36.677) ( 41.058, -17.597, 36.685) ( 0.02, 0.04, 0.02)
177: torsion ( 4.433, -3.963, -2.662) ( 4.433, -3.963, -2.662) ( 0.00, 0.00, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 3.881, 8.342, 0.937) ( 3.882, 8.343, 0.937) ( 0.00, 0.00, 0.01)
177: electro ( -0.028, 1.377, -1.020) ( -0.028, 1.377, -1.020) ( 0.00, 0.00, 0.00)
177: 21 (161.649, -26.573, 179.307) (161.666, -26.533, 179.332) ( 0.01, 0.15, 0.01)
177: bond ( 94.358, 10.667, 108.046) ( 94.370, 10.699, 108.064) ( 0.01, 0.30, 0.02)
177: angle ( 77.084, -26.454, 48.484) ( 77.089, -26.445, 48.490) ( 0.01, 0.03, 0.01)
177: torsion ( 4.284, 1.677, -0.546) ( 4.284, 1.677, -0.545) ( 0.01, 0.00, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -9.887, -10.429, 18.556) ( -9.887, -10.429, 18.557) ( 0.00, 0.00, 0.00)
177: electro ( -4.190, -2.034, 4.766) ( -4.190, -2.034, 4.766) ( 0.00, 0.00, 0.00)
177: 22 ( 16.326, -2.093, -12.862) ( 16.329, -2.087, -12.851) ( 0.02, 0.27, 0.09)
177: bond ( 1.374, -9.398, -16.143) ( 1.374, -9.395, -16.132) ( 0.01, 0.04, 0.06)
177: angle ( 13.409, 3.381, -0.828) ( 13.411, 3.383, -0.828) ( 0.02, 0.06, 0.05)
177: torsion ( -2.701, 3.135, -2.055) ( -2.701, 3.135, -2.056) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 4.563, 3.317, 4.624) ( 4.564, 3.317, 4.624) ( 0.01, 0.00, 0.00)
177: electro ( -0.319, -2.527, 1.540) ( -0.319, -2.527, 1.540) ( 0.00, 0.00, 0.00)
177: 23 (-128.902, -31.257, -143.473) (-128.891, -31.236, -143.459) ( 0.01, 0.07, 0.01)
177: bond (-109.862, -24.952, -130.010) (-109.852, -24.937, -129.998) ( 0.01, 0.06, 0.01)
177: angle (-20.264, 1.010, -19.757) (-20.263, 1.015, -19.755) ( 0.00, 0.53, 0.01)
177: torsion ( -4.483, -0.658, 3.897) ( -4.482, -0.658, 3.897) ( 0.01, 0.00, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 1.898, -9.446, 3.735) ( 1.898, -9.445, 3.735) ( 0.00, 0.00, 0.00)
177: electro ( 3.808, 2.789, -1.338) ( 3.808, 2.789, -1.338) ( 0.00, 0.00, 0.00)
177: 24 ( -8.341, 2.414, -5.418) ( -8.334, 2.421, -5.413) ( 0.09, 0.30, 0.08)
177: bond ( -6.765, 6.691, -4.681) ( -6.759, 6.697, -4.679) ( 0.09, 0.08, 0.06)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cui_x4s.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cuj_x5s.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cuk_4p5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cuw_445.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cv5_m5s.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cv6_hxs.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cvk_n34.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cwd_lna.sdf
177: angle ( -5.987, -8.347, -3.300) ( -5.986, -8.345, -3.298) ( 0.02, 0.02, 0.05)
177: torsion ( -0.111, 0.005, 0.168) ( -0.111, 0.005, 0.168) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 4.529, 4.505, 1.876) ( 4.529, 4.505, 1.876) ( 0.00, 0.00, 0.00)
177: electro ( -0.007, -0.441, 0.519) ( -0.007, -0.441, 0.519) ( 0.00, 0.00, 0.00)
177: 25 (-13.180, -6.027, 0.187) (-13.174, -6.021, 0.194) ( 0.04, 0.10, 0.14)
177: bond ( -6.492, -6.842, 7.764) ( -6.488, -6.838, 7.769) ( 0.06, 0.07, 0.07)
177: angle (-10.193, -2.422, -10.642) (-10.192, -2.420, -10.641) ( 0.01, 0.06, 0.01)
177: torsion ( 0.015, -0.018, -0.004) ( 0.015, -0.018, -0.004) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 3.489, 3.271, 2.934) ( 3.489, 3.271, 2.934) ( 0.00, 0.00, 0.00)
177: electro ( 0.001, -0.016, 0.136) ( 0.001, -0.016, 0.136) ( 0.00, 0.00, 0.00)
177: 26 ( -6.072, -6.676, -11.912) ( -6.068, -6.669, -11.903) ( 0.07, 0.10, 0.07)
177: bond ( 4.340, -7.274, -8.578) ( 4.342, -7.268, -8.571) ( 0.04, 0.07, 0.08)
177: angle (-14.802, -2.793, -5.131) (-14.800, -2.791, -5.130) ( 0.01, 0.05, 0.02)
177: torsion ( -0.025, 0.231, -0.209) ( -0.025, 0.231, -0.209) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 4.175, 3.216, 1.878) ( 4.175, 3.216, 1.878) ( 0.00, 0.00, 0.00)
177: electro ( 0.239, -0.056, 0.129) ( 0.239, -0.056, 0.129) ( 0.00, 0.00, 0.00)
177: 27 ( -7.930, 6.898, 0.377) ( -7.923, 6.906, 0.381) ( 0.10, 0.11, 0.16)
177: bond ( -7.674, 7.398, -4.124) ( -7.668, 7.404, -4.122) ( 0.08, 0.08, 0.05)
177: angle ( -4.404, 2.474, 12.635) ( -4.403, 2.475, 12.637) ( 0.02, 0.05, 0.02)
177: torsion ( -0.939, -0.873, 0.177) ( -0.939, -0.873, 0.177) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 5.164, -1.720, -8.316) ( 5.164, -1.720, -8.316) ( 0.00, 0.00, 0.00)
177: electro ( -0.077, -0.380, 0.004) ( -0.077, -0.380, 0.004) ( 0.00, 0.00, 0.00)
177: 28 ( -1.673, 11.278, 8.469) ( -1.664, 11.283, 8.474) ( 0.50, 0.05, 0.06)
177: bond ( 7.443, 5.640, 5.085) ( 7.450, 5.644, 5.088) ( 0.09, 0.07, 0.06)
177: angle (-12.872, 8.560, 9.347) (-12.871, 8.561, 9.348) ( 0.01, 0.02, 0.02)
177: torsion ( -0.163, 0.947, -0.812) ( -0.163, 0.947, -0.812) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 4.057, -3.384, -5.345) ( 4.057, -3.384, -5.345) ( 0.00, 0.00, 0.00)
177: electro ( -0.138, -0.486, 0.195) ( -0.138, -0.486, 0.195) ( 0.00, 0.00, 0.00)
177: 29 (-11.864, 1.706, 10.277) (-11.860, 1.712, 10.285) ( 0.04, 0.36, 0.08)
177: bond ( -6.333, -7.421, 8.992) ( -6.330, -7.416, 8.999) ( 0.05, 0.06, 0.07)
177: angle ( -7.898, 12.822, 5.013) ( -7.897, 12.824, 5.014) ( 0.02, 0.01, 0.02)
177: torsion ( 0.783, -0.088, 0.479) ( 0.783, -0.088, 0.479) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 1.664, -3.431, -4.196) ( 1.664, -3.431, -4.196) ( 0.00, 0.00, 0.00)
177: electro ( -0.080, -0.176, -0.010) ( -0.080, -0.176, -0.010) ( 0.00, 0.00, 0.00)
177: 30 ( 7.091, 27.558, 8.407) ( 7.093, 27.573, 8.409) ( 0.03, 0.05, 0.02)
177: bond ( -5.489, 23.059, -2.986) ( -5.488, 23.073, -2.985) ( 0.02, 0.06, 0.01)
177: angle ( 17.936, 7.069, 21.658) ( 17.937, 7.069, 21.659) ( 0.01, 0.00, 0.01)
177: torsion ( 3.204, 0.402, -2.785) ( 3.204, 0.402, -2.785) ( 0.01, 0.00, 0.01)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cwe_825.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cwj_321.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cx9_lpx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cxo_1n5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cxo_3lr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cxw_7cp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cy2_mb9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cy3_jn5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cyl_vit.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3czh_d2v.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3czn_m5g.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3czr_3cz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3czy_ad8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d04_sak.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d0b_snx.sdf
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: electro ( -8.559, -2.971, -7.481) ( -8.559, -2.971, -7.481) ( 0.00, 0.00, 0.00)
177: 31 (-22.391, 51.361, -14.964) (-22.388, 51.382, -14.956) ( 0.01, 0.04, 0.05)
177: bond ( 6.860, 28.919, 15.644) ( 6.861, 28.939, 15.650) ( 0.02, 0.07, 0.04)
177: angle (-41.399, 32.772, -42.455) (-41.398, 32.773, -42.454) ( 0.00, 0.00, 0.00)
177: torsion ( -0.709, -0.239, 0.753) ( -0.709, -0.239, 0.753) ( 0.01, 0.00, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 3.115, -10.092, 3.590) ( 3.115, -10.092, 3.590) ( 0.00, 0.00, 0.00)
177: electro ( 9.743, 0.001, 7.505) ( 9.743, 0.001, 7.505) ( 0.00, 0.00, 0.00)
177: ok 32 # gradients
177: ok 33 # energy
177:
177: V A L I D A T E G R A D I E N T S
177:
177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
177: ----------------------------------------------------------------------------------------
177: 1 ( 9.939, -1.844, 0.003) ( 9.975, -1.828, 0.032) ( 0.36, 0.87, 0.01)
177: bond ( 3.343, -0.578, 0.071) ( 3.368, -0.569, 0.092) ( 0.74, 0.55, 0.15)
177: angle ( 31.094, -5.861, -0.074) ( 31.105, -5.859, -0.069) ( 0.03, 0.05, 0.04)
177: torsion ( 0.003, 0.006, -0.008) ( 0.003, 0.010, -0.007) ( 0.00, 0.00, 0.00)
177: oop ( 0.000, 0.002, -0.002) ( 0.001, 0.002, -0.002) ( 0.00, 0.00, 0.00)
177: vdw (-23.368, 4.375, 0.016) (-23.367, 4.375, 0.016) ( 0.00, 0.00, 0.00)
177: electro ( -1.134, 0.212, 0.001) ( -1.134, 0.212, 0.001) ( 0.00, 0.00, 0.00)
177: 2 ( 28.160, 0.299, 9.627) ( 28.197, 0.315, 9.655) ( 0.13, 0.47, 0.29)
177: bond ( 65.349, -12.154, 0.347) ( 65.377, -12.146, 0.365) ( 0.04, 0.07, 0.64)
177: angle (-20.964, 1.627, -3.468) (-20.956, 1.630, -3.461) ( 0.04, 0.21, 0.21)
177: torsion ( -0.099, -0.520, 0.342) ( -0.099, -0.517, 0.343) ( 0.00, 0.18, 0.05)
177: oop ( -0.006, -0.032, 0.021) ( -0.006, -0.031, 0.021) ( 0.00, 0.00, 0.00)
177: vdw (-14.566, 12.237, 14.094) (-14.566, 12.237, 14.095) ( 0.00, 0.00, 0.00)
177: electro ( -1.554, -0.858, -1.709) ( -1.554, -0.858, -1.709) ( 0.00, 0.00, 0.00)
177: 3 (-45.505, -25.091, -54.783) (-45.469, -25.075, -54.756) ( 0.08, 0.06, 0.05)
177: bond (-27.912, -50.685, -84.497) (-27.885, -50.676, -84.479) ( 0.10, 0.02, 0.02)
177: angle (-31.895, 12.396, 11.675) (-31.886, 12.399, 11.682) ( 0.03, 0.03, 0.06)
177: torsion ( 0.506, 2.702, -1.797) ( 0.507, 2.705, -1.796) ( 0.01, 0.12, 0.08)
177: oop ( 0.002, 0.010, -0.007) ( 0.002, 0.010, -0.007) ( 0.00, 0.00, 0.00)
177: vdw ( 13.729, 10.503, 19.852) ( 13.730, 10.503, 19.852) ( 0.00, 0.00, 0.00)
177: electro ( 0.064, -0.017, -0.009) ( 0.064, -0.017, -0.009) ( 0.00, 0.00, 0.00)
177: 4 (-100.866, 18.886, 0.220) (-100.831, 18.902, 0.248) ( 0.04, 0.09, 0.62)
177: bond (-146.522, 27.515, 0.261) (-146.497, 27.525, 0.282) ( 0.02, 0.03, 0.54)
177: angle ( 25.917, -4.877, -0.055) ( 25.927, -4.873, -0.049) ( 0.04, 0.08, 0.03)
177: torsion ( -0.011, -0.056, 0.029) ( -0.011, -0.053, 0.030) ( 0.00, 0.02, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 19.650, -3.678, -0.015) ( 19.651, -3.678, -0.015) ( 0.00, 0.00, 0.00)
177: electro ( 0.100, -0.019, -0.000) ( 0.100, -0.019, -0.000) ( 0.00, 0.00, 0.00)
177: 5 (-33.743, 39.837, 54.381) (-33.706, 39.853, 54.408) ( 0.11, 0.04, 0.05)
177: bond ( -7.951, 57.195, 84.198) ( -7.923, 57.203, 84.216) ( 0.35, 0.01, 0.02)
177: angle (-34.355, -0.042, -11.650) (-34.346, -0.038, -11.643) ( 0.02, 0.02, 0.06)
177: torsion ( -0.473, -2.543, 1.684) ( -0.473, -2.540, 1.686) ( 0.01, 0.12, 0.08)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d0e_g93.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d14_ak1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d15_ak2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d1g_322.sdf
177: oop ( -0.002, -0.010, 0.007) ( -0.002, -0.010, 0.007) ( 0.00, 0.00, 0.00)
177: vdw ( 8.972, -14.754, -19.867) ( 8.972, -14.754, -19.866) ( 0.00, 0.00, 0.00)
177: electro ( 0.066, -0.008, 0.009) ( 0.066, -0.008, 0.009) ( 0.00, 0.00, 0.00)
177: 6 ( 26.431, -10.762, -9.864) ( 26.468, -10.746, -9.836) ( 0.14, 0.15, 0.28)
177: bond ( 65.571, -12.525, -0.673) ( 65.598, -12.516, -0.654) ( 0.04, 0.07, 1.25)
177: angle (-20.069, 6.056, 3.500) (-20.061, 6.059, 3.507) ( 0.04, 0.05, 0.20)
177: torsion ( 0.082, 0.448, -0.301) ( 0.082, 0.451, -0.299) ( 0.00, 0.16, 0.05)
177: oop ( 0.006, 0.030, -0.021) ( 0.006, 0.031, -0.020) ( 0.00, 0.00, 0.00)
177: vdw (-18.022, -6.133, -14.081) (-18.022, -6.133, -14.080) ( 0.00, 0.00, 0.00)
177: electro ( -1.136, 1.362, 1.710) ( -1.136, 1.362, 1.710) ( 0.00, 0.00, 0.00)
177: 7 ( 43.541, -7.873, -0.219) ( 43.576, -7.844, -0.204) ( 0.08, 0.37, 0.33)
177: bond ( 62.966, -11.497, -0.240) ( 62.991, -11.476, -0.232) ( 0.04, 0.18, 0.18)
177: angle ( -8.473, 1.575, 0.022) ( -8.463, 1.581, 0.026) ( 0.12, 0.39, 0.01)
177: torsion ( -0.001, -0.004, 0.001) ( -0.001, -0.003, 0.004) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.001) ( -0.000, -0.000, -0.001) ( 0.00, 0.00, 0.00)
177: vdw (-10.662, 2.000, -0.002) (-10.661, 2.000, -0.001) ( 0.01, 0.01, 0.00)
177: electro ( -0.290, 0.054, 0.000) ( -0.290, 0.054, 0.000) ( 0.00, 0.00, 0.00)
177: 8 (-21.512, 8.533, -2.211) (-21.475, 8.561, -2.197) ( 0.17, 0.33, 0.64)
177: bond (-14.149, -11.677, 8.514) (-14.120, -11.658, 8.521) ( 0.20, 0.16, 0.08)
177: angle ( 3.182, -11.624, 6.552) ( 3.190, -11.617, 6.555) ( 0.26, 0.06, 0.04)
177: torsion ( 0.078, 0.413, 0.693) ( 0.078, 0.415, 0.697) ( 0.00, 0.06, 0.28)
177: oop ( -0.001, -0.006, -0.011) ( -0.001, -0.006, -0.010) ( 0.00, 0.00, 0.00)
177: vdw (-10.303, 31.921, -18.294) (-10.303, 31.922, -18.294) ( 0.00, 0.00, 0.00)
177: electro ( -0.319, -0.494, 0.334) ( -0.319, -0.494, 0.334) ( 0.00, 0.00, 0.00)
177: 9 ( 48.973, 3.976, -7.897) ( 49.009, 4.004, -7.883) ( 0.08, 0.71, 0.17)
177: bond ( 14.699, -28.406, 15.232) ( 14.727, -28.387, 15.238) ( 0.19, 0.07, 0.04)
177: angle ( 10.705, 7.865, -5.884) ( 10.713, 7.872, -5.882) ( 0.07, 0.09, 0.04)
177: torsion ( -0.002, -0.014, -0.025) ( -0.002, -0.012, -0.021) ( 0.00, 0.00, 0.01)
177: oop ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00)
177: vdw ( 23.330, 24.333, -17.077) ( 23.331, 24.334, -17.077) ( 0.00, 0.00, 0.00)
177: electro ( 0.241, 0.197, -0.145) ( 0.241, 0.197, -0.145) ( 0.00, 0.00, 0.00)
177: 10 (-17.572, 3.303, 0.003) (-17.551, 3.326, 0.014) ( 0.12, 0.71, 0.00)
177: bond (-30.271, 5.697, -0.018) (-30.260, 5.718, -0.010) ( 0.04, 0.37, 0.01)
177: angle ( -9.557, 1.759, 0.022) ( -9.549, 1.761, 0.022) ( 0.09, 0.08, 0.00)
177: torsion ( 0.002, 0.010, 0.016) ( 0.002, 0.011, 0.019) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 24.936, -4.665, -0.019) ( 24.936, -4.665, -0.019) ( 0.00, 0.00, 0.00)
177: electro ( -2.681, 0.502, 0.002) ( -2.681, 0.502, 0.002) ( 0.00, 0.00, 0.00)
177: 11 ( 43.607, -21.492, 7.803) ( 43.645, -21.465, 7.816) ( 0.09, 0.13, 0.17)
177: bond ( 23.408, 21.070, -15.181) ( 23.439, 21.088, -15.174) ( 0.13, 0.08, 0.04)
177: angle ( 7.071, -11.144, 5.829) ( 7.078, -11.137, 5.832) ( 0.11, 0.07, 0.04)
177: torsion ( -0.004, -0.020, -0.035) ( -0.004, -0.019, -0.031) ( 0.00, 0.00, 0.01)
177: oop ( -0.000, -0.002, -0.004) ( -0.000, -0.002, -0.004) ( 0.00, 0.00, 0.00)
177: vdw ( 12.978, -31.126, 17.049) ( 12.978, -31.125, 17.049) ( 0.00, 0.00, 0.00)
177: electro ( 0.154, -0.270, 0.145) ( 0.154, -0.270, 0.145) ( 0.00, 0.00, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d1v_d1v.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d27_w29.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d28_b34.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d2i_ak3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d2k_ak4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d3e_d3e.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d3p_20a.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d4b_dzd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d4l_605.sdf
177: 12 (-22.333, -0.735, 2.460) (-22.296, -0.706, 2.474) ( 0.16, 2.08, 0.57)
177: bond ( -8.286, 15.559, -8.353) ( -8.259, 15.579, -8.346) ( 0.33, 0.13, 0.08)
177: angle ( 7.262, 9.568, -6.515) ( 7.270, 9.575, -6.513) ( 0.12, 0.07, 0.04)
177: torsion ( -0.075, -0.398, -0.671) ( -0.075, -0.397, -0.667) ( 0.00, 0.06, 0.27)
177: oop ( 0.001, 0.007, 0.012) ( 0.001, 0.008, 0.013) ( 0.00, 0.00, 0.00)
177: vdw (-21.116, -26.047, 18.320) (-21.116, -26.047, 18.321) ( 0.00, 0.00, 0.00)
177: electro ( -0.119, 0.576, -0.333) ( -0.119, 0.576, -0.333) ( 0.00, 0.00, 0.00)
177: 13 ( -3.438, -4.662, 3.047) ( -3.431, -4.655, 3.051) ( 0.21, 0.17, 0.14)
177: bond ( -3.155, -3.471, 2.414) ( -3.150, -3.464, 2.417) ( 0.16, 0.18, 0.12)
177: angle ( -1.327, 0.924, -0.402) ( -1.325, 0.925, -0.401) ( 0.16, 0.10, 0.01)
177: torsion ( -0.010, -0.054, -0.092) ( -0.010, -0.054, -0.091) ( 0.00, 0.00, 0.01)
177: oop ( -0.001, -0.003, -0.005) ( -0.001, -0.003, -0.005) ( 0.00, 0.00, 0.00)
177: vdw ( 0.656, -1.568, 0.868) ( 0.656, -1.568, 0.868) ( 0.00, 0.00, 0.00)
177: electro ( 0.399, -0.490, 0.264) ( 0.399, -0.490, 0.264) ( 0.00, 0.00, 0.00)
177: 14 ( -1.038, -6.052, 3.764) ( -1.032, -6.042, 3.767) ( 0.51, 0.16, 0.10)
177: bond ( 1.964, -3.904, 2.094) ( 1.966, -3.895, 2.096) ( 0.12, 0.24, 0.13)
177: angle ( -4.094, -1.377, 1.278) ( -4.091, -1.377, 1.278) ( 0.07, 0.03, 0.02)
177: torsion ( 0.005, 0.024, 0.041) ( 0.005, 0.025, 0.041) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 0.289, 0.109, -0.100) ( 0.289, 0.109, -0.100) ( 0.00, 0.00, 0.00)
177: electro ( 0.800, -0.904, 0.451) ( 0.800, -0.904, 0.451) ( 0.00, 0.00, 0.00)
177: 15 ( 39.547, 17.387, 40.717) ( 39.575, 17.414, 40.744) ( 0.07, 0.15, 0.07)
177: bond ( 13.148, 10.036, 18.899) ( 13.166, 10.055, 18.918) ( 0.14, 0.19, 0.10)
177: angle ( 18.212, 2.244, 10.544) ( 18.220, 2.251, 10.551) ( 0.05, 0.30, 0.07)
177: torsion ( -0.087, -0.474, 0.315) ( -0.087, -0.473, 0.315) ( 0.00, 0.02, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 7.697, 5.765, 11.093) ( 7.697, 5.765, 11.094) ( 0.01, 0.00, 0.00)
177: electro ( 0.577, -0.184, -0.134) ( 0.577, -0.184, -0.134) ( 0.00, 0.00, 0.00)
177: 16 (-21.609, 4.057, 0.045) (-21.594, 4.059, 0.048) ( 0.07, 0.05, 0.01)
177: bond ( -9.567, 1.788, 0.006) ( -9.552, 1.789, 0.006) ( 0.15, 0.03, 0.00)
177: angle ( 0.003, 0.018, 0.026) ( 0.004, 0.019, 0.028) ( 0.00, 0.00, 0.01)
177: torsion ( -0.001, -0.005, 0.003) ( -0.001, -0.005, 0.003) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.001, 0.001) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00)
177: vdw ( -8.832, 1.655, 0.008) ( -8.832, 1.655, 0.008) ( 0.00, 0.01, 0.00)
177: electro ( -3.213, 0.602, 0.002) ( -3.213, 0.602, 0.002) ( 0.00, 0.00, 0.00)
177: 17 (-27.099, 9.944, 6.522) (-27.093, 9.949, 6.531) ( 0.02, 0.05, 0.14)
177: bond ( -2.971, 3.963, 5.094) ( -2.968, 3.968, 5.102) ( 0.09, 0.12, 0.15)
177: angle ( 5.464, 0.715, 2.624) ( 5.467, 0.715, 2.625) ( 0.05, 0.00, 0.02)
177: torsion ( -0.047, -0.247, 0.164) ( -0.047, -0.246, 0.164) ( 0.00, 0.01, 0.00)
177: oop ( 0.002, 0.010, -0.007) ( 0.002, 0.010, -0.007) ( 0.00, 0.00, 0.00)
177: vdw (-34.109, 3.803, -5.190) (-34.108, 3.803, -5.190) ( 0.00, 0.00, 0.00)
177: electro ( 4.561, 1.700, 3.837) ( 4.561, 1.700, 3.837) ( 0.00, 0.00, 0.00)
177: 18 ( 30.504, -30.620, -40.444) ( 30.531, -30.594, -40.417) ( 0.09, 0.09, 0.07)
177: bond ( 8.498, -14.006, -18.729) ( 8.516, -13.988, -18.710) ( 0.21, 0.13, 0.10)
177: angle ( 16.251, -8.841, -10.464) ( 16.259, -8.834, -10.457) ( 0.05, 0.08, 0.07)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d4n_d4n.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d4q_sm5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d4s_clr.sdf
177: torsion ( 0.079, 0.420, -0.281) ( 0.079, 0.420, -0.280) ( 0.00, 0.02, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 5.071, -8.155, -11.104) ( 5.072, -8.155, -11.103) ( 0.01, 0.00, 0.00)
177: electro ( 0.605, -0.037, 0.133) ( 0.605, -0.037, 0.133) ( 0.00, 0.00, 0.00)
177: 19 (-28.792, 0.611, -6.408) (-28.783, 0.615, -6.399) ( 0.03, 0.21, 0.14)
177: bond ( -4.128, -2.571, -5.000) ( -4.122, -2.569, -4.992) ( 0.13, 0.08, 0.16)
177: angle ( 4.816, -2.635, -2.623) ( 4.818, -2.635, -2.623) ( 0.04, 0.02, 0.02)
177: torsion ( 0.046, 0.249, -0.167) ( 0.046, 0.250, -0.167) ( 0.00, 0.01, 0.00)
177: oop ( -0.002, -0.011, 0.007) ( -0.002, -0.011, 0.007) ( 0.00, 0.00, 0.00)
177: vdw (-33.156, 8.814, 5.218) (-33.155, 8.814, 5.218) ( 0.00, 0.00, 0.00)
177: electro ( 3.632, -3.234, -3.843) ( 3.632, -3.234, -3.843) ( 0.00, 0.00, 0.00)
177: 20 ( -1.417, 5.561, -3.069) ( -1.412, 5.572, -3.065) ( 0.32, 0.19, 0.14)
177: bond ( -1.679, 4.331, -2.400) ( -1.677, 4.341, -2.397) ( 0.09, 0.23, 0.13)
177: angle ( -1.475, -0.360, 0.378) ( -1.472, -0.360, 0.379) ( 0.21, 0.01, 0.01)
177: torsion ( 0.009, 0.049, 0.083) ( 0.009, 0.050, 0.084) ( 0.00, 0.00, 0.01)
177: oop ( 0.000, 0.002, 0.004) ( 0.000, 0.002, 0.004) ( 0.00, 0.00, 0.00)
177: vdw ( 1.178, 1.225, -0.870) ( 1.178, 1.225, -0.870) ( 0.01, 0.00, 0.00)
177: electro ( 0.549, 0.313, -0.265) ( 0.549, 0.313, -0.265) ( 0.00, 0.00, 0.00)
177: 21 ( 1.256, 6.103, -3.821) ( 1.264, 6.110, -3.817) ( 0.66, 0.11, 0.10)
177: bond ( 3.309, 2.985, -2.153) ( 3.315, 2.991, -2.151) ( 0.19, 0.17, 0.12)
177: angle ( -3.351, 2.788, -1.285) ( -3.350, 2.790, -1.284) ( 0.06, 0.05, 0.02)
177: torsion ( -0.003, -0.018, -0.030) ( -0.003, -0.017, -0.029) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 0.230, -0.206, 0.099) ( 0.230, -0.206, 0.099) ( 0.00, 0.00, 0.00)
177: electro ( 1.072, 0.553, -0.452) ( 1.072, 0.553, -0.452) ( 0.00, 0.00, 0.00)
177: 22 ( 4.183, 6.263, -8.296) ( 4.188, 6.272, -8.290) ( 0.12, 0.14, 0.06)
177: bond ( -3.539, 5.280, -3.647) ( -3.536, 5.287, -3.644) ( 0.09, 0.14, 0.10)
177: angle ( 8.074, -0.673, -8.814) ( 8.075, -0.672, -8.812) ( 0.02, 0.08, 0.02)
177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.302, 1.409, 4.011) ( -0.302, 1.409, 4.011) ( 0.00, 0.00, 0.00)
177: electro ( -0.049, 0.248, 0.155) ( -0.049, 0.248, 0.155) ( 0.00, 0.00, 0.00)
177: 23 ( 1.760, -9.935, 3.608) ( 1.768, -9.928, 3.612) ( 0.42, 0.07, 0.11)
177: bond ( -4.804, -4.755, 2.671) ( -4.798, -4.749, 2.673) ( 0.13, 0.13, 0.07)
177: angle ( 6.694, -7.578, -1.445) ( 6.695, -7.577, -1.443) ( 0.02, 0.01, 0.14)
177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.003, 2.330, 2.074) ( -0.003, 2.330, 2.074) ( 0.00, 0.00, 0.00)
177: electro ( -0.127, 0.067, 0.308) ( -0.127, 0.067, 0.308) ( 0.00, 0.00, 0.00)
177: 24 ( 19.965, -2.748, 0.181) ( 19.972, -2.743, 0.189) ( 0.03, 0.18, 0.14)
177: bond ( 4.537, -3.942, -5.382) ( 4.541, -3.938, -5.375) ( 0.10, 0.09, 0.12)
177: angle (-13.992, -2.615, -9.907) (-13.990, -2.614, -9.906) ( 0.01, 0.06, 0.01)
177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 30.374, 3.599, 15.457) ( 30.375, 3.599, 15.457) ( 0.00, 0.00, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d4s_tim.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d4y_mvl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d50_oev.sdf
178: bond (-35.273, -59.048, -4.681) (-35.239, -59.012, -4.645) ( 0.10, 0.06, 0.77)
178: angle ( 2.958, -4.652, -6.413) ( 2.968, -4.643, -6.403) ( 0.35, 0.21, 0.15)
178: torsion (-10.119, 7.010, -5.676) (-10.119, 7.010, -5.676) ( 0.00, 0.00, 0.01)
178: vdw ( -0.723, -1.168, 1.011) ( -0.723, -1.168, 1.011) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 2 (-100.883, 87.937, 23.820) (-100.833, 87.984, 23.865) ( 0.05, 0.05, 0.19)
178: bond (-17.248, 54.348, -8.568) (-17.211, 54.384, -8.534) ( 0.21, 0.07, 0.40)
178: angle (-68.485, 29.034, 43.678) (-68.473, 29.044, 43.688) ( 0.02, 0.04, 0.02)
178: torsion (-12.304, 3.441, -6.010) (-12.304, 3.441, -6.009) ( 0.00, 0.01, 0.01)
178: vdw ( -2.845, 1.115, -5.280) ( -2.845, 1.115, -5.280) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 3 ( 83.272, 35.908, -40.149) ( 83.320, 35.955, -40.100) ( 0.06, 0.13, 0.12)
178: bond ( 87.746, -16.745, 66.765) ( 87.783, -16.709, 66.800) ( 0.04, 0.21, 0.05)
178: angle ( -1.809, 46.196, -96.218) ( -1.799, 46.206, -96.206) ( 0.56, 0.02, 0.01)
178: torsion ( 0.427, 6.068, -7.908) ( 0.427, 6.068, -7.908) ( 0.01, 0.01, 0.01)
178: vdw ( -3.092, 0.390, -2.787) ( -3.091, 0.390, -2.787) ( 0.00, 0.01, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 4 ( 89.504, -10.397, 77.576) ( 89.552, -10.348, 77.622) ( 0.05, 0.47, 0.06)
178: bond (123.465, 45.957, 9.509) (123.502, 45.993, 9.544) ( 0.03, 0.08, 0.38)
178: angle (-29.372, -47.675, 85.067) (-29.361, -47.662, 85.076) ( 0.04, 0.03, 0.01)
178: torsion ( -2.621, -5.704, -17.085) ( -2.620, -5.703, -17.083) ( 0.01, 0.01, 0.01)
178: vdw ( -1.968, -2.976, 0.085) ( -1.968, -2.976, 0.085) ( 0.01, 0.01, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 5 (-16.876, 120.283, -38.120) (-16.799, 120.339, -38.106) ( 0.46, 0.05, 0.03)
178: bond (-49.888, 112.320, -15.047) (-49.824, 112.364, -15.045) ( 0.13, 0.04, 0.02)
178: angle ( 29.879, 10.202, -44.047) ( 29.891, 10.213, -44.044) ( 0.04, 0.11, 0.01)
178: torsion ( 2.169, 4.373, 21.249) ( 2.169, 4.374, 21.256) ( 0.01, 0.01, 0.03)
178: vdw ( 0.964, -6.612, -0.274) ( 0.964, -6.612, -0.274) ( 0.02, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 6 (-12.755, -8.547, 19.128) (-12.683, -8.491, 19.140) ( 0.56, 0.65, 0.07)
178: bond (-33.935, 21.618, -4.334) (-33.870, 21.663, -4.332) ( 0.19, 0.21, 0.04)
178: angle ( 18.512, -26.882, 13.525) ( 18.518, -26.871, 13.527) ( 0.03, 0.04, 0.01)
178: torsion ( -1.569, -1.258, 8.280) ( -1.569, -1.258, 8.289) ( 0.00, 0.02, 0.11)
178: vdw ( 3.877, -1.998, 1.768) ( 3.877, -1.997, 1.768) ( 0.00, 0.01, 0.00)
178: electro ( 0.360, -0.027, -0.111) ( 0.360, -0.027, -0.111) ( 0.00, 0.00, 0.00)
178: 7 ( 16.723, -19.158, -22.610) ( 16.771, -19.109, -22.565) ( 0.29, 0.25, 0.20)
178: bond (-40.310, 17.683, 2.533) (-40.275, 17.720, 2.569) ( 0.09, 0.21, 1.42)
178: angle ( 56.487, -28.902, -14.426) ( 56.499, -28.891, -14.419) ( 0.02, 0.04, 0.05)
178: torsion ( 0.746, -4.538, -14.758) ( 0.747, -4.538, -14.757) ( 0.02, 0.00, 0.01)
178: vdw ( -0.200, -3.401, 4.042) ( -0.200, -3.401, 4.043) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 8 (-77.334, 40.329, 40.858) (-77.286, 40.377, 40.905) ( 0.06, 0.12, 0.12)
178: bond (-39.454, 13.633, -79.926) (-39.418, 13.669, -79.890) ( 0.09, 0.26, 0.05)
178: angle (-37.693, 29.316, 117.397) (-37.682, 29.327, 117.407) ( 0.03, 0.04, 0.01)
178: torsion ( -2.457, -0.129, 5.851) ( -2.457, -0.129, 5.852) ( 0.02, 0.01, 0.02)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d52_ghr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d5f_l41.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d5m_4ms.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d5q_t30.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d6o_u1s.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d6p_u2s.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d6q_u3s.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d6u_t11.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d6v_tfq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d6y_ber.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d7b_u4s.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d7d_fbd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d7f_yby.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d7g_mud.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d7h_yc2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d7z_gk5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d80_q22.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d8y_t3s.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d8z_txs.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d90_nog.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d91_rem.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d94_d94.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d9d_n6c.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3d9e_n8c.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3da2_4md.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3da6_bz9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3daj_fxg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dap_da3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dbm_ho2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dbp_nup.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dbs_gd9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dct_064.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dcu_o62.sdf
177: electro ( -0.954, 0.210, 0.013) ( -0.954, 0.210, 0.013) ( 0.00, 0.00, 0.00)
177: 25 ( 1.717, -7.297, 8.165) ( 1.725, -7.292, 8.170) ( 0.48, 0.07, 0.06)
177: bond ( -5.109, -3.600, 3.593) ( -5.102, -3.596, 3.596) ( 0.14, 0.10, 0.10)
177: angle ( 7.750, -2.293, 8.703) ( 7.751, -2.291, 8.705) ( 0.01, 0.08, 0.02)
177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.787, -1.191, -3.976) ( -0.787, -1.191, -3.976) ( 0.00, 0.00, 0.00)
177: electro ( -0.137, -0.213, -0.155) ( -0.137, -0.213, -0.155) ( 0.00, 0.00, 0.00)
177: 26 ( 19.499, -4.596, -0.325) ( 19.508, -4.593, -0.317) ( 0.05, 0.07, 0.25)
177: bond ( 5.574, 2.012, 5.268) ( 5.581, 2.013, 5.275) ( 0.13, 0.05, 0.12)
177: angle (-12.096, 7.610, 9.892) (-12.095, 7.612, 9.894) ( 0.01, 0.03, 0.01)
177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 26.986, -14.368, -15.473) ( 26.987, -14.368, -15.473) ( 0.00, 0.00, 0.00)
177: electro ( -0.965, 0.151, -0.012) ( -0.965, 0.151, -0.012) ( 0.00, 0.00, 0.00)
177: 27 ( 5.268, 8.549, -3.580) ( 5.272, 8.559, -3.576) ( 0.07, 0.13, 0.11)
177: bond ( -2.739, 6.061, -2.633) ( -2.737, 6.071, -2.631) ( 0.08, 0.17, 0.07)
177: angle ( 9.010, 4.695, 1.457) ( 9.012, 4.695, 1.459) ( 0.02, 0.01, 0.14)
177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.860, -2.190, -2.096) ( -0.860, -2.190, -2.096) ( 0.00, 0.00, 0.00)
177: electro ( -0.142, -0.017, -0.308) ( -0.142, -0.017, -0.308) ( 0.00, 0.00, 0.00)
177: ok 34 # gradients
177: ok 35 # energy
177:
177: V A L I D A T E G R A D I E N T S
177:
177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
177: ----------------------------------------------------------------------------------------
177: 1 (217.209, 187.514, 330.409) (217.234, 187.528, 330.435) ( 0.01, 0.01, 0.01)
177: bond (211.685, 155.105, 283.667) (211.703, 155.111, 283.687) ( 0.01, 0.00, 0.01)
177: angle ( -3.964, 51.185, 16.965) ( -3.958, 51.192, 16.972) ( 0.14, 0.01, 0.04)
177: torsion ( -2.356, -23.585, 13.663) ( -2.356, -23.584, 13.663) ( 0.01, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 8.690, 6.517, 14.239) ( 8.691, 6.517, 14.240) ( 0.00, 0.00, 0.00)
177: electro ( 3.155, -1.708, 1.874) ( 3.155, -1.708, 1.874) ( 0.00, 0.00, 0.00)
177: 2 (-126.283, 23.279, 78.476) (-126.255, 23.305, 78.505) ( 0.02, 0.11, 0.04)
177: bond (-83.933, 34.546, 58.541) (-83.914, 34.565, 58.559) ( 0.02, 0.05, 0.03)
177: angle (-25.194, -15.507, -5.861) (-25.186, -15.499, -5.852) ( 0.03, 0.05, 0.16)
177: torsion ( -0.848, 3.185, 0.882) ( -0.847, 3.186, 0.883) ( 0.01, 0.01, 0.03)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw (-16.236, 0.628, 23.904) (-16.236, 0.628, 23.905) ( 0.00, 0.00, 0.00)
177: electro ( -0.073, 0.426, 1.009) ( -0.073, 0.426, 1.009) ( 0.00, 0.00, 0.00)
177: 3 (-101.376, -91.619, 80.919) (-101.347, -91.592, 80.946) ( 0.03, 0.03, 0.03)
177: bond (-54.446, -68.193, 60.016) (-54.428, -68.175, 60.035) ( 0.03, 0.03, 0.03)
177: angle (-20.728, -10.594, 8.671) (-20.719, -10.586, 8.679) ( 0.04, 0.08, 0.10)
177: torsion ( -0.882, -2.521, -0.598) ( -0.882, -2.520, -0.598) ( 0.04, 0.02, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw (-25.166, -10.358, 12.532) (-25.165, -10.358, 12.532) ( 0.00, 0.00, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dcv_55e.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dd1_25d.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3dd8_2c7.sdf
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61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ddg_gb7.sdf
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177: vdw (-21.669, -18.406, -11.846) (-21.669, -18.406, -11.846) ( 0.00, 0.00, 0.00)
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177: bond (-82.770, 58.919, 18.111) (-82.743, 58.946, 18.113) ( 0.03, 0.05, 0.01)
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177: torsion ( -0.379, -11.956, 45.545) ( -0.379, -11.955, 45.551) ( 0.00, 0.00, 0.01)
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177: vdw (-23.572, 13.279, 7.220) (-23.571, 13.280, 7.220) ( 0.00, 0.01, 0.00)
177: electro ( 0.029, -0.261, -0.103) ( 0.029, -0.261, -0.103) ( 0.00, 0.00, 0.00)
177: 17 (-34.139, -6.910, -2.404) (-34.120, -6.891, -2.401) ( 0.06, 0.27, 0.15)
177: bond (-16.269, 56.492, 4.485) (-16.253, 56.504, 4.485) ( 0.10, 0.02, 0.00)
177: angle ( -8.391, -9.142, 8.465) ( -8.388, -9.137, 8.467) ( 0.04, 0.06, 0.02)
177: torsion ( -0.305, -1.435, 4.824) ( -0.305, -1.435, 4.825) ( 0.00, 0.00, 0.03)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -6.781, -48.880, -28.596) ( -6.781, -48.878, -28.596) ( 0.00, 0.00, 0.00)
177: electro ( -2.393, -3.945, 8.418) ( -2.393, -3.945, 8.418) ( 0.00, 0.00, 0.00)
177: 18 (146.126, -63.992, -117.741) (146.152, -63.966, -117.715) ( 0.02, 0.04, 0.02)
177: bond ( 60.804, -67.609, -76.802) ( 60.822, -67.592, -76.783) ( 0.03, 0.03, 0.02)
177: angle ( 50.538, 6.452, -38.791) ( 50.546, 6.461, -38.783) ( 0.02, 0.14, 0.02)
177: torsion ( 1.410, -0.020, -3.542) ( 1.410, -0.020, -3.541) ( 0.02, 0.00, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 31.773, -2.217, 1.567) ( 31.774, -2.217, 1.566) ( 0.00, 0.00, 0.00)
177: electro ( 1.601, -0.598, -0.174) ( 1.601, -0.598, -0.174) ( 0.00, 0.00, 0.00)
177: 19 (-12.259, -67.676, 112.616) (-12.232, -67.650, 112.643) ( 0.22, 0.04, 0.02)
177: bond ( -2.071, -43.907, 76.597) ( -2.053, -43.888, 76.616) ( 0.91, 0.04, 0.02)
177: angle (-16.897, -16.971, 31.218) (-16.889, -16.963, 31.226) ( 0.04, 0.04, 0.03)
177: torsion ( -1.851, -0.486, -0.491) ( -1.851, -0.485, -0.491) ( 0.01, 0.01, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 9.091, -6.867, 5.637) ( 9.091, -6.867, 5.637) ( 0.00, 0.00, 0.00)
177: electro ( -0.531, 0.554, -0.344) ( -0.531, 0.554, -0.344) ( 0.00, 0.00, 0.00)
177: 20 (-413.734, -385.279, -145.698) (-413.703, -385.240, -145.691) ( 0.01, 0.01, 0.01)
177: bond (-403.589, -414.547, -130.803) (-403.566, -414.518, -130.800) ( 0.01, 0.01, 0.00)
177: angle ( 12.719, 44.244, -14.018) ( 12.726, 44.252, -14.017) ( 0.05, 0.02, 0.01)
177: torsion ( -3.504, 1.828, 4.666) ( -3.503, 1.828, 4.670) ( 0.03, 0.01, 0.08)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw (-22.891, -15.051, -5.706) (-22.890, -15.050, -5.706) ( 0.00, 0.00, 0.00)
177: electro ( 3.530, -1.753, 0.162) ( 3.530, -1.753, 0.162) ( 0.00, 0.00, 0.00)
177: 21 ( 69.031, 439.916, 27.194) ( 69.050, 439.947, 27.199) ( 0.03, 0.01, 0.02)
177: bond (105.109, 354.969, 20.611) (105.119, 354.998, 20.612) ( 0.01, 0.01, 0.01)
177: angle (-38.753, 59.524, -20.345) (-38.746, 59.526, -20.344) ( 0.02, 0.00, 0.00)
177: torsion (-12.418, 1.804, 34.038) (-12.418, 1.804, 34.040) ( 0.00, 0.00, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 19.702, 24.237, -7.723) ( 19.703, 24.238, -7.723) ( 0.01, 0.00, 0.00)
177: electro ( -4.609, -0.619, 0.613) ( -4.609, -0.619, 0.613) ( 0.00, 0.00, 0.00)
177: 22 (-319.638, -256.278, -99.435) (-319.607, -256.241, -99.429) ( 0.01, 0.01, 0.01)
177: bond (-309.224, -196.267, -103.821) (-309.200, -196.240, -103.818) ( 0.01, 0.01, 0.00)
177: angle ( 0.878, -118.814, 10.313) ( 0.885, -118.806, 10.312) ( 0.62, 0.01, 0.01)
177: torsion ( 0.525, -0.158, -1.178) ( 0.526, -0.158, -1.175) ( 0.02, 0.00, 0.22)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw (-12.918, 62.748, -5.117) (-12.918, 62.750, -5.117) ( 0.00, 0.00, 0.00)
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177: electro ( 1.100, -3.786, 0.369) ( 1.100, -3.786, 0.369) ( 0.00, 0.00, 0.00)
177: 23 ( 60.304, 68.497, 13.003) ( 60.331, 68.534, 13.011) ( 0.05, 0.05, 0.06)
177: bond (141.796, -93.271, 59.722) (141.815, -93.242, 59.724) ( 0.01, 0.03, 0.00)
177: angle (-104.386, 137.818, -48.662) (-104.379, 137.825, -48.660) ( 0.01, 0.01, 0.00)
177: torsion ( 1.522, -0.256, -4.043) ( 1.522, -0.256, -4.039) ( 0.03, 0.00, 0.09)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 20.305, 23.042, 6.134) ( 20.305, 23.042, 6.134) ( 0.00, 0.00, 0.00)
177: electro ( 1.068, 1.164, -0.149) ( 1.068, 1.164, -0.149) ( 0.00, 0.00, 0.00)
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177: bond (-30.633, -25.999, -10.170) (-30.600, -25.974, -10.164) ( 0.11, 0.10, 0.06)
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177: torsion ( -0.394, 0.036, 1.094) ( -0.393, 0.036, 1.097) ( 0.02, 0.00, 0.30)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 13.081, -11.814, 5.483) ( 13.082, -11.814, 5.483) ( 0.00, 0.00, 0.00)
177: electro ( -8.482, -5.916, -4.988) ( -8.482, -5.916, -4.988) ( 0.00, 0.00, 0.00)
177: 25 (301.981, -105.140, 116.200) (302.013, -105.103, 116.207) ( 0.01, 0.04, 0.01)
177: bond (247.377, -1.415, 95.326) (247.401, -1.391, 95.329) ( 0.01, 1.69, 0.00)
177: angle ( 9.935, -102.399, 11.221) ( 9.941, -102.388, 11.222) ( 0.07, 0.01, 0.01)
177: torsion ( 13.540, -2.349, -35.450) ( 13.541, -2.349, -35.447) ( 0.00, 0.00, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 30.680, -16.006, 36.690) ( 30.680, -16.003, 36.690) ( 0.00, 0.02, 0.00)
177: electro ( 0.449, 17.028, 8.413) ( 0.449, 17.028, 8.413) ( 0.00, 0.00, 0.00)
177: 26 (-48.127, -45.901, -29.735) (-48.099, -45.868, -29.729) ( 0.06, 0.07, 0.02)
177: bond (-163.266, 6.242, -62.884) (-163.245, 6.266, -62.882) ( 0.01, 0.38, 0.00)
177: angle (113.983, -50.151, 14.930) (113.990, -50.142, 14.932) ( 0.01, 0.02, 0.01)
177: torsion ( -0.811, -0.077, 1.712) ( -0.811, -0.077, 1.714) ( 0.02, 0.00, 0.10)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 2.135, -1.084, 16.039) ( 2.135, -1.084, 16.039) ( 0.00, 0.00, 0.00)
177: electro ( -0.168, -0.831, 0.468) ( -0.168, -0.831, 0.468) ( 0.00, 0.00, 0.00)
177: 27 (215.505, 204.878, 65.902) (215.528, 204.903, 65.906) ( 0.01, 0.01, 0.01)
177: bond (178.269, 51.348, 64.154) (178.290, 51.364, 64.157) ( 0.01, 0.03, 0.00)
177: angle ( 32.662, 155.314, 0.163) ( 32.664, 155.322, 0.163) ( 0.01, 0.01, 0.00)
177: torsion ( 0.325, -0.050, -0.859) ( 0.325, -0.050, -0.857) ( 0.01, 0.00, 0.12)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 3.602, -4.752, 2.472) ( 3.602, -4.752, 2.472) ( 0.01, 0.00, 0.00)
177: electro ( 0.647, 3.018, -0.028) ( 0.647, 3.018, -0.028) ( 0.00, 0.00, 0.00)
177: 28 ( 79.090, -164.187, 43.019) ( 79.122, -164.151, 43.028) ( 0.04, 0.02, 0.02)
177: bond ( 29.223, 52.556, 7.122) ( 29.247, 52.583, 7.125) ( 0.08, 0.05, 0.05)
177: angle ( 52.488, -224.762, 35.854) ( 52.495, -224.753, 35.856) ( 0.01, 0.00, 0.01)
177: torsion ( -0.555, 0.089, 1.476) ( -0.554, 0.089, 1.479) ( 0.02, 0.00, 0.19)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -1.194, 1.911, -1.050) ( -1.194, 1.911, -1.050) ( 0.00, 0.00, 0.00)
177: electro ( -0.872, 6.019, -0.383) ( -0.872, 6.019, -0.383) ( 0.00, 0.00, 0.00)
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177: bond (-23.634, 9.974, -9.891) (-23.614, 9.978, -9.888) ( 0.08, 0.04, 0.04)
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178: angle ( 69.837, -141.903, 61.310) ( 69.849, -141.891, 61.318) ( 0.02, 0.01, 0.01)
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178: vdw ( -1.318, -0.247, -0.294) ( -1.318, -0.247, -0.294) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
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178: bond (-28.447, -159.003, 29.684) (-28.413, -158.965, 29.719) ( 0.12, 0.02, 0.12)
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178: torsion ( 3.356, 4.210, -5.951) ( 3.357, 4.210, -5.951) ( 0.01, 0.01, 0.01)
178: vdw ( 1.895, 0.533, 0.247) ( 1.895, 0.533, 0.247) ( 0.00, 0.00, 0.00)
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61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3eku_cy9.sdf
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61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3emg_685.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3emq_hah.sdf
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61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3en5_ks4.sdf
178: torsion ( -1.038, 13.634, -5.367) ( -1.037, 13.635, -5.367) ( 0.03, 0.01, 0.01)
178: vdw ( -4.571, 4.440, -2.554) ( -4.571, 4.441, -2.554) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 24 (-32.475, 31.345, 32.192) (-32.426, 31.394, 32.237) ( 0.15, 0.16, 0.14)
178: bond (102.715, -66.398, -21.758) (102.751, -66.360, -21.722) ( 0.03, 0.06, 0.16)
178: angle (-123.808, 88.959, 53.785) (-123.795, 88.970, 53.794) ( 0.01, 0.01, 0.02)
178: torsion (-10.267, 8.070, 8.876) (-10.266, 8.070, 8.877) ( 0.00, 0.00, 0.01)
178: vdw ( -1.115, 0.714, -8.712) ( -1.115, 0.714, -8.711) ( 0.02, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 25 (-103.569, -128.136, 25.148) (-103.521, -128.087, 25.195) ( 0.05, 0.04, 0.19)
178: bond (-211.119, -73.410, 130.098) (-211.083, -73.372, 130.134) ( 0.02, 0.05, 0.03)
178: angle (101.310, -53.221, -82.739) (101.321, -53.210, -82.729) ( 0.01, 0.02, 0.01)
178: torsion ( 5.623, -5.739, -21.891) ( 5.624, -5.739, -21.890) ( 0.01, 0.01, 0.00)
178: vdw ( 0.617, 4.234, -0.319) ( 0.617, 4.234, -0.319) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 26 (148.003, -52.584, -46.357) (148.054, -52.537, -46.309) ( 0.03, 0.09, 0.10)
178: bond (221.998, -39.244, -98.043) (222.035, -39.208, -98.006) ( 0.02, 0.09, 0.04)
178: angle (-70.313, -11.690, 49.482) (-70.300, -11.680, 49.490) ( 0.02, 0.09, 0.02)
178: torsion ( -2.951, -1.563, 3.076) ( -2.951, -1.562, 3.078) ( 0.01, 0.06, 0.06)
178: vdw ( -0.731, -0.087, -0.871) ( -0.731, -0.086, -0.871) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 27 (-28.670, 8.134, 59.350) (-28.622, 8.183, 59.400) ( 0.17, 0.60, 0.09)
178: bond ( 16.428, -45.067, -62.295) ( 16.463, -45.031, -62.257) ( 0.22, 0.08, 0.06)
178: angle (-41.522, 59.612, 114.960) (-41.510, 59.624, 114.973) ( 0.03, 0.02, 0.01)
178: torsion ( -2.101, -4.714, 1.575) ( -2.100, -4.713, 1.575) ( 0.02, 0.01, 0.01)
178: vdw ( -1.474, -1.697, 5.109) ( -1.474, -1.697, 5.109) ( 0.02, 0.01, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 28 (-65.776, -116.444, -168.849) (-65.743, -116.432, -168.814) ( 0.05, 0.01, 0.02)
178: bond (-91.400, -64.178, -145.605) (-91.369, -64.168, -145.576) ( 0.03, 0.02, 0.02)
178: angle ( 5.291, 5.909, -19.982) ( 5.292, 5.911, -19.975) ( 0.03, 0.03, 0.03)
178: torsion ( 24.755, -54.327, -0.890) ( 24.755, -54.327, -0.890) ( 0.00, 0.00, 0.01)
178: vdw ( -4.356, -3.531, -2.419) ( -4.356, -3.531, -2.419) ( 0.00, 0.00, 0.00)
178: electro ( -0.065, -0.317, 0.047) ( -0.065, -0.317, 0.047) ( 0.00, 0.00, 0.00)
178: 29 ( 13.541, -1.375, 14.413) ( 13.545, -1.368, 14.436) ( 0.03, 0.57, 0.16)
178: bond ( -2.527, 6.305, 13.258) ( -2.526, 6.310, 13.280) ( 0.03, 0.08, 0.17)
178: angle ( -1.790, -7.991, 3.455) ( -1.787, -7.989, 3.456) ( 0.15, 0.03, 0.02)
178: torsion ( 11.156, 1.862, 1.237) ( 11.156, 1.862, 1.237) ( 0.00, 0.01, 0.00)
178: vdw ( 6.701, -1.551, -3.538) ( 6.702, -1.551, -3.538) ( 0.01, 0.02, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 30 ( 13.658, 3.967, 4.154) ( 13.663, 3.973, 4.179) ( 0.04, 0.14, 0.60)
178: bond ( -4.385, 6.385, 21.147) ( -4.384, 6.387, 21.172) ( 0.02, 0.03, 0.12)
178: angle ( -5.782, 6.470, -3.150) ( -5.779, 6.473, -3.149) ( 0.05, 0.04, 0.01)
178: torsion ( -7.214, 3.986, -2.696) ( -7.214, 3.986, -2.696) ( 0.00, 0.01, 0.00)
178: vdw ( 31.039, -12.874, -11.148) ( 31.040, -12.874, -11.148) ( 0.00, 0.01, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
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177: 42 ( -9.460, 56.170, 5.244) ( -9.457, 56.183, 5.247) ( 0.04, 0.02, 0.05)
177: bond (-16.292, 56.900, -2.500) (-16.291, 56.913, -2.500) ( 0.01, 0.02, 0.01)
177: angle ( 9.866, 3.363, 12.263) ( 9.868, 3.363, 12.266) ( 0.02, 0.00, 0.02)
177: torsion ( -0.024, -0.006, 0.020) ( -0.023, -0.006, 0.020) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -2.417, -3.477, -3.780) ( -2.417, -3.477, -3.780) ( 0.00, 0.00, 0.00)
177: electro ( -0.594, -0.611, -0.759) ( -0.594, -0.611, -0.759) ( 0.00, 0.00, 0.00)
177: 43 ( 58.073, -1.976, 2.889) ( 58.087, -1.973, 2.891) ( 0.02, 0.13, 0.10)
177: bond ( 58.666, -3.179, -7.229) ( 58.680, -3.178, -7.228) ( 0.02, 0.01, 0.01)
177: angle ( 1.855, 1.963, 14.192) ( 1.855, 1.965, 14.195) ( 0.00, 0.11, 0.02)
177: torsion ( 0.010, -0.247, 0.188) ( 0.010, -0.247, 0.188) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -1.755, -0.423, -3.552) ( -1.755, -0.423, -3.552) ( 0.00, 0.00, 0.00)
177: electro ( -0.703, -0.090, -0.712) ( -0.703, -0.090, -0.712) ( 0.00, 0.00, 0.00)
177: 44 ( -2.553, -17.136, 55.620) ( -2.550, -17.132, 55.633) ( 0.12, 0.02, 0.02)
177: bond (-11.943, -20.711, 54.183) (-11.942, -20.709, 54.195) ( 0.01, 0.01, 0.02)
177: angle ( 12.833, 4.621, 4.594) ( 12.835, 4.623, 4.595) ( 0.02, 0.04, 0.01)
177: torsion ( 0.297, -0.227, -0.021) ( 0.297, -0.227, -0.021) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -3.070, -0.743, -2.352) ( -3.070, -0.743, -2.352) ( 0.00, 0.00, 0.00)
177: electro ( -0.671, -0.076, -0.784) ( -0.671, -0.076, -0.784) ( 0.00, 0.00, 0.00)
177: 45 ( 27.102, 34.168, 8.332) ( 27.110, 34.177, 8.334) ( 0.03, 0.03, 0.02)
177: bond ( 31.075, 30.987, 6.962) ( 31.082, 30.994, 6.962) ( 0.02, 0.02, 0.01)
177: angle ( -4.082, 3.876, 0.958) ( -4.081, 3.877, 0.958) ( 0.04, 0.04, 0.01)
177: torsion ( -0.015, 0.166, -0.674) ( -0.015, 0.166, -0.673) ( 0.00, 0.00, 0.09)
177: oop ( 0.003, -0.054, 0.224) ( 0.003, -0.054, 0.224) ( 0.00, 0.00, 0.00)
177: vdw ( 1.670, -2.499, 0.018) ( 1.670, -2.499, 0.018) ( 0.01, 0.00, 0.00)
177: electro ( -1.550, 1.693, 0.844) ( -1.550, 1.693, 0.844) ( 0.00, 0.00, 0.00)
177: 46 ( 1.997, 42.527, 11.125) ( 2.002, 42.540, 11.127) ( 0.24, 0.03, 0.02)
177: bond ( -7.218, 36.059, 9.415) ( -7.217, 36.072, 9.416) ( 0.01, 0.04, 0.01)
177: angle ( 33.747, 6.444, 1.182) ( 33.751, 6.444, 1.182) ( 0.01, 0.00, 0.00)
177: torsion ( 0.021, -0.670, 2.582) ( 0.021, -0.670, 2.583) ( 0.00, 0.01, 0.05)
177: oop ( 0.010, -0.092, 0.361) ( 0.010, -0.092, 0.361) ( 0.00, 0.00, 0.00)
177: vdw (-23.961, -0.589, -2.766) (-23.960, -0.589, -2.766) ( 0.00, 0.00, 0.00)
177: electro ( -0.603, 1.374, 0.352) ( -0.603, 1.374, 0.352) ( 0.00, 0.00, 0.00)
177: 47 ( 9.288, -38.945, -13.120) ( 9.293, -38.932, -13.118) ( 0.05, 0.03, 0.02)
177: bond ( 11.188, -38.851, -10.799) ( 11.189, -38.839, -10.798) ( 0.01, 0.03, 0.01)
177: angle ( 14.206, 3.896, 0.711) ( 14.210, 3.896, 0.711) ( 0.02, 0.01, 0.00)
177: torsion ( -0.076, 1.280, -4.685) ( -0.076, 1.281, -4.684) ( 0.00, 0.01, 0.03)
177: oop ( 0.019, 0.262, -0.924) ( 0.019, 0.262, -0.924) ( 0.00, 0.00, 0.01)
177: vdw (-16.315, -5.485, 2.850) (-16.314, -5.485, 2.850) ( 0.00, 0.00, 0.00)
177: electro ( 0.265, -0.047, -0.273) ( 0.265, -0.047, -0.273) ( 0.00, 0.00, 0.00)
177: 48 (-60.403, -5.035, 21.722) (-60.390, -5.032, 21.726) ( 0.02, 0.06, 0.01)
177: bond (-64.105, -1.676, 15.103) (-64.092, -1.676, 15.104) ( 0.02, 0.02, 0.01)
177: angle ( 1.444, -3.785, 5.707) ( 1.444, -3.783, 5.710) ( 0.01, 0.06, 0.04)
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61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ens_ens.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3env_abf.sdf
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61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3eq9_x97.sdf
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177: torsion ( 0.505, 0.134, 2.158) ( 0.505, 0.134, 2.158) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.001, 0.692, -0.603) ( -0.001, 0.692, -0.603) ( 0.00, 0.00, 0.00)
177: electro ( 1.754, -0.400, -0.643) ( 1.754, -0.400, -0.643) ( 0.00, 0.00, 0.00)
177: 49 ( 6.656, 15.165, 51.683) ( 6.661, 15.170, 51.692) ( 0.08, 0.03, 0.02)
177: bond ( 22.852, 22.698, 38.776) ( 22.855, 22.701, 38.784) ( 0.01, 0.01, 0.02)
177: angle (-29.656, -3.057, 19.263) (-29.655, -3.055, 19.263) ( 0.01, 0.07, 0.00)
177: torsion ( 0.273, 0.567, -0.493) ( 0.274, 0.567, -0.493) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 11.331, -3.920, -4.538) ( 11.332, -3.920, -4.538) ( 0.00, 0.00, 0.00)
177: electro ( 1.856, -1.123, -1.324) ( 1.856, -1.123, -1.324) ( 0.00, 0.00, 0.00)
177: 50 (-19.312, 60.730, -2.431) (-19.308, 60.742, -2.429) ( 0.02, 0.02, 0.11)
177: bond (-22.985, 58.803, 4.459) (-22.983, 58.816, 4.459) ( 0.01, 0.02, 0.01)
177: angle ( 3.694, 2.016, -7.548) ( 3.695, 2.016, -7.546) ( 0.05, 0.01, 0.03)
177: torsion ( 0.076, 0.028, 0.025) ( 0.076, 0.028, 0.025) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.302, -0.163, 0.422) ( -0.302, -0.163, 0.422) ( 0.00, 0.00, 0.00)
177: electro ( 0.205, 0.045, 0.211) ( 0.205, 0.045, 0.211) ( 0.00, 0.00, 0.00)
177: 51 ( 53.698, 9.523, -25.687) ( 53.711, 9.525, -25.684) ( 0.02, 0.03, 0.01)
177: bond ( 54.442, 4.355, -16.447) ( 54.455, 4.355, -16.445) ( 0.02, 0.01, 0.01)
177: angle ( -6.098, 11.773, -17.075) ( -6.098, 11.775, -17.073) ( 0.00, 0.02, 0.01)
177: torsion ( -0.007, -0.072, -0.041) ( -0.007, -0.072, -0.041) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 4.822, -6.594, 7.573) ( 4.822, -6.594, 7.573) ( 0.00, 0.00, 0.00)
177: electro ( 0.538, 0.061, 0.303) ( 0.538, 0.061, 0.303) ( 0.00, 0.00, 0.00)
177: 52 (-27.923, -23.350, -51.173) (-27.918, -23.345, -51.164) ( 0.02, 0.02, 0.02)
177: bond (-31.596, -29.504, -46.330) (-31.592, -29.500, -46.323) ( 0.01, 0.01, 0.02)
177: angle ( 3.410, 6.639, -6.557) ( 3.412, 6.641, -6.556) ( 0.04, 0.03, 0.02)
177: torsion ( -0.166, 0.111, 0.042) ( -0.166, 0.111, 0.042) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 0.262, -0.833, 1.812) ( 0.262, -0.833, 1.812) ( 0.00, 0.00, 0.00)
177: electro ( 0.167, 0.237, -0.139) ( 0.167, 0.237, -0.139) ( 0.00, 0.00, 0.00)
177: 53 ( 12.631, -21.243, -9.249) ( 12.635, -21.226, -9.248) ( 0.03, 0.08, 0.01)
177: bond ( 1.828, -15.373, 2.162) ( 1.828, -15.357, 2.162) ( 0.01, 0.11, 0.01)
177: angle ( 8.565, 1.417, 2.819) ( 8.568, 1.417, 2.819) ( 0.04, 0.01, 0.02)
177: torsion ( 1.344, -0.306, -3.313) ( 1.344, -0.306, -3.312) ( 0.01, 0.00, 0.02)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 0.500, 1.282, 1.201) ( 0.500, 1.282, 1.201) ( 0.00, 0.00, 0.00)
177: electro ( 0.394, -8.262, -12.118) ( 0.394, -8.262, -12.118) ( 0.00, 0.00, 0.00)
177: 54 (-14.784, -53.918, -1.022) (-14.780, -53.905, -1.020) ( 0.03, 0.02, 0.23)
177: bond (-18.551, -53.271, -2.633) (-18.549, -53.258, -2.632) ( 0.01, 0.02, 0.01)
177: angle ( 1.160, -0.437, 0.650) ( 1.162, -0.437, 0.652) ( 0.18, 0.01, 0.13)
177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 2.402, -0.248, 0.900) ( 2.402, -0.248, 0.900) ( 0.00, 0.00, 0.00)
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61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3etr_luz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3eu5_gbo.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3euf_bau.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ewh_k11.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ewj_642.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ex8_aif.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ey4_352.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3eyk_eyk.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3eyl_smk.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ezr_ezr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f07_age.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f0b_53r.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f0q_52v.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f0t_ncv.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f0x_53t.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f15_hs1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f16_hs3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f17_hs4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f18_hs5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f19_hs6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f1a_hs7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f1o_2xy.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f1q_bce.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f28_s7b.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f2n_izz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f2p_s3b.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f3t_1au.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f3u_1aw.sdf
177: electro ( 0.204, 0.038, 0.061) ( 0.204, 0.038, 0.061) ( 0.00, 0.00, 0.00)
177: 55 (-30.552, 23.822, 40.548) (-30.546, 23.827, 40.555) ( 0.02, 0.02, 0.02)
177: bond (-33.370, 29.535, 35.300) (-33.365, 29.539, 35.305) ( 0.02, 0.01, 0.02)
177: angle ( -0.150, -6.357, 5.176) ( -0.149, -6.355, 5.177) ( 0.02, 0.02, 0.03)
177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 2.225, 1.329, -0.281) ( 2.225, 1.329, -0.281) ( 0.00, 0.00, 0.00)
177: electro ( 0.743, -0.686, 0.354) ( 0.743, -0.686, 0.354) ( 0.00, 0.00, 0.00)
177: 56 ( 4.719, 16.441, -53.633) ( 4.722, 16.445, -53.621) ( 0.06, 0.03, 0.02)
177: bond ( -0.778, 22.587, -52.280) ( -0.778, 22.589, -52.268) ( 0.02, 0.01, 0.02)
177: angle ( 3.260, -6.806, -2.990) ( 3.263, -6.805, -2.989) ( 0.07, 0.02, 0.01)
177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 1.444, 1.315, 1.369) ( 1.444, 1.315, 1.369) ( 0.00, 0.00, 0.00)
177: electro ( 0.792, -0.655, 0.268) ( 0.792, -0.655, 0.268) ( 0.00, 0.00, 0.00)
177: 57 ( -1.732, -47.778, -45.510) ( -1.730, -47.767, -45.503) ( 0.15, 0.02, 0.01)
177: bond ( 3.795, -54.841, -38.148) ( 3.796, -54.832, -38.144) ( 0.01, 0.02, 0.01)
177: angle ( -2.631, 5.826, -8.640) ( -2.629, 5.827, -8.638) ( 0.08, 0.01, 0.02)
177: torsion ( 0.589, -0.017, 0.083) ( 0.589, -0.017, 0.083) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -4.066, 1.758, 0.897) ( -4.066, 1.758, 0.897) ( 0.00, 0.00, 0.00)
177: electro ( 0.581, -0.504, 0.299) ( 0.581, -0.504, 0.299) ( 0.00, 0.00, 0.00)
177: 58 ( 50.420, 36.227, -10.971) ( 50.432, 36.232, -10.968) ( 0.02, 0.01, 0.03)
177: bond ( 55.952, 31.133, -6.287) ( 55.963, 31.136, -6.286) ( 0.02, 0.01, 0.01)
177: angle ( -2.282, 2.522, -7.819) ( -2.282, 2.523, -7.817) ( 0.02, 0.07, 0.03)
177: torsion ( 0.052, -0.097, -0.018) ( 0.052, -0.097, -0.018) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -3.740, 3.140, 2.809) ( -3.740, 3.140, 2.809) ( 0.00, 0.00, 0.00)
177: electro ( 0.439, -0.470, 0.344) ( 0.439, -0.470, 0.344) ( 0.00, 0.00, 0.00)
177: 59 (-56.455, -35.574, 6.114) (-56.444, -35.569, 6.117) ( 0.02, 0.02, 0.05)
177: bond (-59.090, -35.589, 6.014) (-59.080, -35.585, 6.015) ( 0.02, 0.01, 0.01)
177: angle ( 1.971, -2.844, 2.547) ( 1.971, -2.842, 2.550) ( 0.03, 0.05, 0.09)
177: torsion ( -0.002, -0.041, -0.260) ( -0.002, -0.041, -0.260) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 0.254, 2.953, -2.641) ( 0.254, 2.953, -2.641) ( 0.00, 0.00, 0.00)
177: electro ( 0.412, -0.053, 0.454) ( 0.412, -0.053, 0.454) ( 0.00, 0.00, 0.00)
177: 60 ( 50.380, -43.074, 21.150) ( 50.389, -43.067, 21.153) ( 0.02, 0.02, 0.02)
177: bond ( 52.215, -43.110, 20.266) ( 52.222, -43.104, 20.268) ( 0.02, 0.01, 0.01)
177: angle ( -0.583, -0.346, 0.764) ( -0.582, -0.345, 0.766) ( 0.05, 0.05, 0.17)
177: torsion ( -1.138, -1.119, 0.554) ( -1.138, -1.119, 0.554) ( 0.01, 0.01, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.230, 1.391, -0.524) ( -0.230, 1.391, -0.524) ( 0.00, 0.00, 0.00)
177: electro ( 0.117, 0.110, 0.090) ( 0.117, 0.110, 0.090) ( 0.00, 0.00, 0.00)
177: 61 ( -6.760, -9.653, 62.290) ( -6.757, -9.649, 62.303) ( 0.04, 0.04, 0.02)
177: bond ( -5.707, -18.261, 60.173) ( -5.707, -18.260, 60.185) ( 0.01, 0.01, 0.02)
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61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f46_i2c.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f5l_lb2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f5p_741.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f66_gbl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f66_ihx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f69_xdr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f6b_8pa.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f6x_ihh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f78_icf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f7b_ag5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f7d_p42.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f7h_419.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f7i_g13.sdf
177: angle ( -2.134, 9.751, 2.757) ( -2.132, 9.754, 2.757) ( 0.09, 0.02, 0.01)
177: torsion ( 0.825, -0.029, 0.070) ( 0.825, -0.029, 0.070) ( 0.01, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 0.163, -1.019, -0.626) ( 0.163, -1.019, -0.626) ( 0.00, 0.00, 0.00)
177: electro ( 0.093, -0.096, -0.083) ( 0.093, -0.096, -0.083) ( 0.00, 0.00, 0.00)
177: 62 ( 48.800, 36.802, -0.913) ( 48.811, 36.808, -0.910) ( 0.02, 0.02, 0.23)
177: bond ( 52.179, 33.691, -4.765) ( 52.189, 33.695, -4.765) ( 0.02, 0.01, 0.01)
177: angle ( -2.735, 5.228, 7.025) ( -2.734, 5.229, 7.028) ( 0.02, 0.03, 0.03)
177: torsion ( -0.332, 0.433, -0.571) ( -0.332, 0.433, -0.571) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.358, -2.314, -2.542) ( -0.358, -2.314, -2.542) ( 0.00, 0.00, 0.00)
177: electro ( 0.045, -0.235, -0.060) ( 0.045, -0.235, -0.060) ( 0.00, 0.00, 0.00)
177: 63 (-44.626, 39.990, -8.474) (-44.617, 39.997, -8.471) ( 0.02, 0.02, 0.04)
177: bond (-46.989, 36.366, -12.293) (-46.980, 36.371, -12.293) ( 0.02, 0.01, 0.01)
177: angle ( 1.890, 6.515, 12.055) ( 1.890, 6.517, 12.057) ( 0.04, 0.02, 0.02)
177: torsion ( -0.548, -0.498, 0.621) ( -0.548, -0.498, 0.621) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 0.844, -2.227, -8.803) ( 0.844, -2.227, -8.803) ( 0.00, 0.00, 0.00)
177: electro ( 0.176, -0.165, -0.054) ( 0.176, -0.165, -0.054) ( 0.00, 0.00, 0.00)
177: ok 36 # gradients
177: ok 37 # energy
177:
177: V A L I D A T E G R A D I E N T S
177:
177: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
177: ----------------------------------------------------------------------------------------
177: 1 (217.044, -41.967, 0.965) (217.081, -41.921, 0.968) ( 0.02, 0.11, 0.32)
177: bond ( 98.283, -136.446, 0.429) ( 98.310, -136.411, 0.430) ( 0.03, 0.03, 0.03)
177: angle (108.109, 94.020, -0.224) (108.119, 94.030, -0.224) ( 0.01, 0.01, 0.00)
177: torsion ( -0.000, 0.002, 0.769) ( -0.000, 0.002, 0.772) ( 0.00, 0.00, 0.21)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 6.972, 1.025, -0.006) ( 6.972, 1.026, -0.006) ( 0.00, 0.02, 0.00)
177: electro ( 3.680, -0.569, -0.004) ( 3.680, -0.569, -0.004) ( 0.00, 0.00, 0.00)
177: 2 (-47.166, -62.201, 0.047) (-47.133, -62.163, 0.053) ( 0.07, 0.06, 0.03)
177: bond ( 2.183, -37.674, -0.047) ( 2.207, -37.646, -0.047) ( 1.12, 0.07, 0.00)
177: angle (-48.885, -24.699, 0.210) (-48.876, -24.689, 0.211) ( 0.02, 0.04, 0.03)
177: torsion ( -0.000, -0.001, -0.116) ( -0.000, -0.001, -0.111) ( 0.00, 0.00, 0.06)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: electro ( -0.464, 0.172, -0.000) ( -0.464, 0.172, -0.000) ( 0.00, 0.00, 0.00)
177: 3 ( -0.007, -0.199, -0.169) ( 0.025, -0.163, -0.163) ( 0.02, 0.71, 0.09)
177: bond ( -8.735, 15.518, 0.028) ( -8.712, 15.547, 0.027) ( 0.27, 0.18, 0.00)
177: angle ( 32.220, -21.912, -0.057) ( 32.229, -21.905, -0.057) ( 0.03, 0.03, 0.00)
177: torsion ( -0.000, 0.000, -0.167) ( -0.000, 0.000, -0.162) ( 0.00, 0.00, 0.10)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw (-21.286, 6.216, 0.027) (-21.286, 6.216, 0.027) ( 0.00, 0.00, 0.00)
177: electro ( -2.206, -0.021, 0.001) ( -2.206, -0.021, 0.001) ( 0.00, 0.00, 0.00)
177: 4 ( 48.113, 21.924, -0.078) ( 48.140, 21.952, -0.052) ( 0.06, 0.12, 0.21)
177: bond ( 5.579, 9.409, -0.160) ( 5.598, 9.427, -0.141) ( 0.34, 0.20, 0.30)
177: angle ( 55.601, 17.739, -0.020) ( 55.610, 17.748, -0.014) ( 0.02, 0.05, 0.01)
177: torsion ( 0.000, -0.000, 0.125) ( 0.000, -0.000, 0.125) ( 0.00, 0.00, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw (-12.294, -5.214, -0.022) (-12.294, -5.214, -0.022) ( 0.00, 0.00, 0.00)
177: electro ( -0.773, -0.009, -0.001) ( -0.773, -0.009, -0.001) ( 0.00, 0.00, 0.00)
177: 5 ( 32.755, -22.139, -0.348) ( 32.766, -22.118, -0.348) ( 0.03, 0.10, 0.02)
177: bond ( -4.057, -6.858, -0.005) ( -4.050, -6.838, -0.005) ( 0.17, 0.29, 0.00)
177: angle ( -2.186, 1.292, -0.127) ( -2.183, 1.293, -0.127) ( 0.14, 0.08, 0.00)
177: torsion ( 0.001, -0.000, -0.181) ( 0.001, -0.000, -0.180) ( 0.00, 0.00, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 38.247, -9.107, -0.046) ( 38.248, -9.107, -0.046) ( 0.00, 0.00, 0.00)
177: electro ( 0.751, -7.466, 0.010) ( 0.751, -7.466, 0.010) ( 0.00, 0.00, 0.00)
177: 6 (-165.539, 22.277, -0.538) (-165.515, 22.298, -0.537) ( 0.01, 0.09, 0.04)
177: bond (-102.426, 142.178, -0.414) (-102.405, 142.193, -0.414) ( 0.02, 0.01, 0.02)
177: angle (-102.464, -133.859, 0.470) (-102.461, -133.854, 0.469) ( 0.00, 0.00, 0.05)
177: torsion ( -0.000, -0.002, -0.668) ( -0.000, -0.002, -0.667) ( 0.00, 0.00, 0.08)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( 44.794, 13.953, 0.080) ( 44.796, 13.953, 0.080) ( 0.00, 0.00, 0.00)
177: electro ( -5.443, 0.007, -0.005) ( -5.443, 0.007, -0.005) ( 0.00, 0.00, 0.00)
177: 7 (-20.820, 26.022, 0.060) (-20.805, 26.025, 0.061) ( 0.07, 0.01, 0.01)
177: bond (-20.292, 0.224, 0.019) (-20.278, 0.223, 0.019) ( 0.07, 0.00, 0.00)
177: angle ( 0.222, 20.146, 0.024) ( 0.222, 20.149, 0.024) ( 0.00, 0.02, 0.00)
177: torsion ( 0.000, -0.000, 0.009) ( 0.000, -0.000, 0.010) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -1.726, 5.394, 0.008) ( -1.726, 5.394, 0.008) ( 0.00, 0.00, 0.00)
177: electro ( 0.976, 0.259, 0.001) ( 0.976, 0.259, 0.001) ( 0.00, 0.00, 0.00)
177: 8 (-23.697, 38.579, 0.065) (-23.690, 38.590, 0.066) ( 0.03, 0.03, 0.01)
177: bond ( 10.313, 17.407, 0.011) ( 10.317, 17.417, 0.011) ( 0.04, 0.06, 0.00)
177: angle (-17.330, 10.263, 0.028) (-17.328, 10.264, 0.028) ( 0.01, 0.01, 0.00)
177: torsion ( -0.000, 0.000, -0.005) ( -0.000, 0.000, -0.004) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw (-19.009, 11.655, 0.032) (-19.008, 11.656, 0.032) ( 0.00, 0.00, 0.00)
177: electro ( 2.329, -0.747, -0.001) ( 2.329, -0.747, -0.001) ( 0.00, 0.00, 0.00)
177: 9 (-41.100, -31.821, -0.090) (-41.092, -31.812, -0.088) ( 0.02, 0.03, 0.02)
177: bond ( 3.583, -4.301, -0.008) ( 3.589, -4.293, -0.008) ( 0.16, 0.19, 0.00)
177: angle (-11.835, -9.893, -0.020) (-11.834, -9.892, -0.018) ( 0.01, 0.01, 0.00)
177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw (-34.686, -18.266, -0.067) (-34.685, -18.266, -0.067) ( 0.00, 0.00, 0.00)
177: electro ( 1.838, 0.640, 0.005) ( 1.838, 0.640, 0.005) ( 0.00, 0.00, 0.00)
177: 10 ( -8.246, -17.014, 1.017) ( -8.240, -17.012, 1.027) ( 0.07, 0.01, 0.99)
177: bond ( -3.280, -0.271, 4.647) ( -3.275, -0.271, 4.656) ( 0.14, 0.00, 0.20)
177: angle ( -5.220, -13.791, -4.475) ( -5.218, -13.789, -4.474) ( 0.03, 0.02, 0.02)
177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.507, -2.830, 0.968) ( -0.507, -2.830, 0.968) ( 0.00, 0.00, 0.00)
177: electro ( 0.762, -0.121, -0.123) ( 0.762, -0.121, -0.123) ( 0.00, 0.00, 0.00)
177: 11 ( -8.139, -17.024, -0.916) ( -8.133, -17.022, -0.906) ( 0.08, 0.01, 0.92)
177: bond ( -3.185, -0.252, -4.513) ( -3.180, -0.252, -4.504) ( 0.15, 0.00, 0.21)
177: angle ( -5.204, -13.823, 4.447) ( -5.203, -13.821, 4.447) ( 0.03, 0.02, 0.02)
177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.510, -2.828, -0.973) ( -0.510, -2.827, -0.973) ( 0.00, 0.00, 0.00)
177: electro ( 0.759, -0.122, 0.123) ( 0.759, -0.122, 0.123) ( 0.00, 0.00, 0.00)
177: 12 ( 16.579, 83.343, -0.081) ( 16.595, 83.346, -0.081) ( 0.09, 0.00, 0.00)
177: bond ( 21.865, 0.904, -0.025) ( 21.880, 0.904, -0.025) ( 0.07, 0.01, 0.00)
177: angle ( -3.076, 74.463, -0.266) ( -3.076, 74.465, -0.267) ( 0.00, 0.00, 0.01)
177: torsion ( 0.000, 0.001, 0.216) ( 0.000, 0.001, 0.216) ( 0.00, 0.00, 0.01)
177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
177: electro ( -2.210, 7.976, -0.006) ( -2.210, 7.976, -0.006) ( 0.00, 0.00, 0.00)
177: ok 38 # gradients
177: 1..38
178: 31 ( 1.990, 9.393, 5.876) ( 1.994, 9.399, 5.901) ( 0.22, 0.06, 0.42)
178: bond ( -2.566, 4.555, 13.872) ( -2.565, 4.558, 13.897) ( 0.03, 0.06, 0.18)
178: angle ( -2.429, 9.198, -3.466) ( -2.426, 9.201, -3.466) ( 0.12, 0.03, 0.01)
178: torsion ( 6.879, 9.288, -1.777) ( 6.879, 9.289, -1.777) ( 0.00, 0.00, 0.00)
178: vdw ( 0.105, -13.649, -2.753) ( 0.106, -13.648, -2.753) ( 0.01, 0.01, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 32 ( 57.837, 1.786, -27.115) ( 57.842, 1.793, -27.093) ( 0.01, 0.42, 0.08)
178: bond ( 3.506, -7.742, -15.918) ( 3.507, -7.737, -15.897) ( 0.03, 0.07, 0.14)
178: angle ( 9.605, 7.418, -1.493) ( 9.608, 7.421, -1.492) ( 0.03, 0.03, 0.04)
178: torsion ( 18.659, -1.057, 4.631) ( 18.659, -1.057, 4.631) ( 0.00, 0.00, 0.00)
178: vdw ( 26.067, 3.167, -14.335) ( 26.068, 3.167, -14.335) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 33 ( 14.364, -13.743, -37.821) ( 14.377, -13.739, -37.804) ( 0.10, 0.03, 0.05)
178: bond ( -7.727, 1.849, -8.864) ( -7.715, 1.850, -8.848) ( 0.15, 0.03, 0.17)
178: angle ( 33.140, -19.453, -32.965) ( 33.142, -19.450, -32.963) ( 0.01, 0.01, 0.01)
178: torsion ( -4.366, 1.112, 4.039) ( -4.366, 1.112, 4.039) ( 0.00, 0.01, 0.00)
178: vdw ( -6.683, 2.749, -0.032) ( -6.683, 2.750, -0.032) ( 0.00, 0.01, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 34 ( 23.884, -10.167, 29.657) ( 23.892, -10.160, 29.677) ( 0.04, 0.07, 0.07)
178: bond ( -7.250, 6.500, 13.231) ( -7.245, 6.504, 13.249) ( 0.07, 0.07, 0.14)
178: angle ( 47.238, -12.047, 31.744) ( 47.240, -12.044, 31.746) ( 0.01, 0.02, 0.00)
178: torsion ( 9.341, -1.519, 5.853) ( 9.341, -1.519, 5.854) ( 0.00, 0.00, 0.00)
178: vdw (-25.444, -3.102, -21.171) (-25.444, -3.102, -21.171) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 35 ( 10.332, -31.970, 1.348) ( 10.338, -31.963, 1.370) ( 0.06, 0.02, 1.69)
178: bond ( 3.124, -3.066, -8.742) ( 3.127, -3.063, -8.719) ( 0.09, 0.09, 0.25)
178: angle ( 12.608, -22.166, 12.308) ( 12.611, -22.163, 12.308) ( 0.02, 0.01, 0.00)
178: torsion ( 0.153, -7.870, 2.819) ( 0.153, -7.869, 2.819) ( 0.00, 0.00, 0.00)
178: vdw ( -5.553, 1.132, -5.038) ( -5.553, 1.132, -5.038) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 36 ( -6.466, 20.884, 20.761) ( -6.462, 20.911, 20.765) ( 0.07, 0.13, 0.02)
178: bond ( -3.810, 19.131, -1.834) ( -3.809, 19.158, -1.834) ( 0.03, 0.14, 0.01)
178: angle ( 4.504, 3.776, 30.076) ( 4.507, 3.776, 30.079) ( 0.06, 0.00, 0.01)
178: torsion ( 2.297, 0.110, -3.623) ( 2.297, 0.110, -3.623) ( 0.00, 0.00, 0.01)
178: vdw ( -9.457, -2.132, -3.858) ( -9.456, -2.132, -3.858) ( 0.00, 0.01, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 37 (-12.946, 50.711, 2.547) (-12.941, 50.715, 2.571) ( 0.05, 0.01, 0.96)
178: bond ( -4.292, 1.550, 11.849) ( -4.289, 1.550, 11.873) ( 0.07, 0.02, 0.20)
178: angle (-11.613, 41.830, -9.657) (-11.611, 41.833, -9.657) ( 0.02, 0.01, 0.00)
178: torsion ( -0.350, 14.090, -1.966) ( -0.350, 14.090, -1.966) ( 0.00, 0.00, 0.00)
178: vdw ( 3.310, -6.758, 2.322) ( 3.310, -6.758, 2.322) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 38 ( 12.162, -2.679, -25.125) ( 12.166, -2.652, -25.121) ( 0.04, 0.99, 0.01)
178: bond ( 0.872, -4.448, -0.345) ( 0.873, -4.421, -0.345) ( 0.09, 0.60, 0.00)
178: angle ( 29.617, 8.776, -37.482) ( 29.620, 8.776, -37.478) ( 0.01, 0.00, 0.01)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f7u_ag4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f7z_34o.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f80_6hn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f81_stt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f82_353.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f88_2ht.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f88_3ht.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f8s_pf2.sdf
173/229 Test #177: test_ffgaff_1 .................... Passed 5.48 sec
test 181
Start 181: test_ffmmff94_3
181: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "3"
181: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
181: Environment variables:
181: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
181: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
181: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f8z_dh1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f9b_pdv.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3f9n_38m.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3faa_55f.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fal_lo2.sdf
181: # Testing MMFF94 Force Field...
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fat_amq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fc2_ibi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fc6_lx2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fc8_ifa.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fcb_ifb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fcf_fcf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fci_3fi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fcj_nie.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fck_fck.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fcl_3fl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fco_iig.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fcq_m3s.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fdc_btf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fdn_mmh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fdz_dg2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fed_bix.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fei_ctm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ffi_3ob.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fgd_bya.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fgo_cza.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fh5_24p.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fh7_25p.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fh8_27p.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fhe_28p.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fhx_pxl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fi2_jk1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fi3_jk2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fi4_fi4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fj6_cih.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fjl_cjh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fjz_gpf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fk7_4dm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fkb_tnm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fkb_tnv.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fkl_fkl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fkn_fkn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fl1_cgp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fl5_txq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3flf_ub3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fli_33y.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fln_3fn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3flw_flw.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3flz_flz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fmz_2t1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fne_8pc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fnf_jpm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fng_jpl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fnh_jpj.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3foo_pxx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3for_znp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fp0_fp0.sdf
178: torsion ( -3.954, -1.555, 9.923) ( -3.954, -1.555, 9.923) ( 0.00, 0.00, 0.00)
178: vdw (-14.374, -5.451, 2.779) (-14.373, -5.451, 2.779) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 39 (-11.317, 11.623, 1.301) (-11.314, 11.651, 1.304) ( 0.03, 0.24, 0.26)
178: bond ( -0.745, 13.908, -2.464) ( -0.745, 13.936, -2.463) ( 0.01, 0.20, 0.04)
178: angle (-23.223, -1.528, -1.621) (-23.220, -1.528, -1.621) ( 0.01, 0.00, 0.00)
178: torsion ( 0.064, 0.711, 4.004) ( 0.064, 0.712, 4.006) ( 0.00, 0.00, 0.06)
178: vdw ( 12.897, -1.590, 1.285) ( 12.898, -1.590, 1.285) ( 0.00, 0.00, 0.00)
178: electro ( -0.311, 0.122, 0.097) ( -0.311, 0.122, 0.097) ( 0.00, 0.00, 0.00)
178: 40 ( 9.143, 6.478, 24.537) ( 9.153, 6.483, 24.556) ( 0.11, 0.08, 0.08)
178: bond ( 10.107, -5.604, 15.334) ( 10.114, -5.601, 15.351) ( 0.08, 0.04, 0.12)
178: angle ( -9.548, 13.884, 11.355) ( -9.546, 13.887, 11.357) ( 0.02, 0.02, 0.01)
178: torsion ( 6.178, 3.402, -2.829) ( 6.179, 3.402, -2.829) ( 0.00, 0.00, 0.00)
178: vdw ( 2.406, -5.205, 0.678) ( 2.406, -5.205, 0.678) ( 0.01, 0.01, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 41 ( -4.650, 7.844, -34.403) ( -4.641, 7.850, -34.384) ( 0.20, 0.07, 0.06)
178: bond ( 10.859, -6.746, -17.542) ( 10.866, -6.743, -17.524) ( 0.06, 0.04, 0.10)
178: angle ( -5.836, 27.046, -14.027) ( -5.834, 27.049, -14.026) ( 0.04, 0.01, 0.01)
178: torsion ( -7.800, -2.305, -3.950) ( -7.800, -2.304, -3.950) ( 0.00, 0.00, 0.00)
178: vdw ( -1.873, -10.151, 1.116) ( -1.873, -10.151, 1.116) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 42 (-18.227, 16.574, 22.437) (-18.223, 16.579, 22.464) ( 0.02, 0.03, 0.12)
178: bond ( -4.536, -1.204, 23.491) ( -4.535, -1.204, 23.517) ( 0.02, 0.00, 0.11)
178: angle (-18.756, 29.534, -2.104) (-18.754, 29.538, -2.104) ( 0.01, 0.01, 0.00)
178: torsion ( -0.359, 12.650, 0.578) ( -0.359, 12.650, 0.578) ( 0.00, 0.00, 0.00)
178: vdw ( 5.424, -24.406, 0.473) ( 5.425, -24.406, 0.473) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 43 ( 9.439, -23.152, -26.152) ( 9.445, -23.130, -26.147) ( 0.07, 0.10, 0.02)
178: bond ( 10.127, -23.154, -7.124) ( 10.131, -23.133, -7.122) ( 0.04, 0.09, 0.03)
178: angle ( 3.098, 12.480, -36.129) ( 3.100, 12.481, -36.126) ( 0.07, 0.00, 0.01)
178: torsion ( -4.414, -5.361, 11.133) ( -4.414, -5.361, 11.133) ( 0.00, 0.00, 0.00)
178: vdw ( 0.628, -7.117, 5.968) ( 0.628, -7.117, 5.968) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 44 (-18.308, 21.708, 37.195) (-18.302, 21.715, 37.216) ( 0.03, 0.03, 0.06)
178: bond ( 12.023, 14.421, 31.723) ( 12.026, 14.425, 31.744) ( 0.02, 0.03, 0.06)
178: angle (-25.967, 22.741, -0.499) (-25.964, 22.743, -0.498) ( 0.01, 0.01, 0.04)
178: torsion ( -6.470, -5.757, 5.067) ( -6.470, -5.757, 5.067) ( 0.00, 0.00, 0.00)
178: vdw ( 2.106, -9.696, 0.903) ( 2.106, -9.695, 0.903) ( 0.01, 0.01, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 45 ( 17.466, -4.350, -19.478) ( 17.485, -4.344, -19.468) ( 0.11, 0.14, 0.05)
178: bond ( 15.328, -6.631, -9.661) ( 15.346, -6.628, -9.654) ( 0.11, 0.05, 0.07)
178: angle (-12.774, -6.804, -15.635) (-12.772, -6.801, -15.633) ( 0.01, 0.04, 0.02)
178: torsion ( 4.665, 8.801, 1.373) ( 4.665, 8.801, 1.373) ( 0.00, 0.00, 0.01)
178: vdw ( 10.247, 0.284, 4.446) ( 10.247, 0.284, 4.446) ( 0.00, 0.01, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fpd_q4a.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fpm_793.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fqe_p5c.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fqh_057.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fqk_79z.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fqo_n22.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fqs_585.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fqv_11f.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fr0_ajb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fr2_8ca.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fr3_gds.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fr4_f8a.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fr5_i4a.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fra_i2h.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3frb_top.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3frc_0hg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3frg_sk4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3frj_a49.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3frz_ag0.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fsf_fss.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fsk_ro6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fst_mry.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ft8_moj.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ftu_re2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ftv_11x.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fty_3ip.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ftz_848.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fu0_22f.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fu3_92g.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fu5_492.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fu6_80g.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fu7_d2m.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fu8_3dm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fu9_kib.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fue_11s.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fue_bes.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fuf_14o.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fug_2e3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fuh_5h1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fui_812.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fuj_00g.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fuk_58z.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ful_52d.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fum_80a.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fun_798.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fur_z12.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fv1_dyh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fv2_ndz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fv4_1u4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fv5_1eu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fv8_jk3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fvf_1jz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fvg_ms8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fvi_osf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fvk_8dx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fvl_bhk.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fvn_9dx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fvo_8ep.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fvp_ub2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fw0_hh3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fw3_ets.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fw9_slx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fwa_ren.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fx4_fx4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fx6_bpx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fxp_d38.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fxv_643.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fxw_f10.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fxz_fll.sdf
61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 5 N
61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 6 N
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fy1_na1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fy9_xcf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fyk_b98.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fzh_3bh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fzk_3bk.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fzl_3fd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fzm_3go.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fzn_d7k.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fzr_3jz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3fzt_4jz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g0b_t22.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g0c_ruf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g0e_b49.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g0g_rum.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g0u_mdy.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g0w_lgb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g0x_md7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g0y_p9a.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g11_p9c.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g15_hc6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g1f_2om.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g1h_h2u.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g1l_rf2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g1m_rf3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g1o_rf1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g1r_fit.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g1v_5fu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g3e_g3e.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g3n_tc8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g42_792.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g49_3g4.sdf
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 46 ( 5.443, -10.453, 10.349) ( 5.446, -10.446, 10.374) ( 0.06, 0.07, 0.24)
178: bond ( -1.383, 3.610, 10.485) ( -1.382, 3.613, 10.510) ( 0.03, 0.08, 0.23)
178: angle ( -3.762, 9.525, -3.770) ( -3.759, 9.528, -3.769) ( 0.07, 0.03, 0.01)
178: torsion ( 2.060, -14.244, 5.167) ( 2.060, -14.244, 5.167) ( 0.00, 0.00, 0.00)
178: vdw ( 8.527, -9.343, -1.534) ( 8.528, -9.342, -1.534) ( 0.01, 0.01, 0.01)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 47 ( 14.909, 24.069, -0.998) ( 14.921, 24.080, -0.985) ( 0.08, 0.04, 1.22)
178: bond (-19.186, 18.209, 19.946) (-19.177, 18.217, 19.955) ( 0.05, 0.05, 0.05)
178: angle (-10.140, -12.273, 1.458) (-10.138, -12.271, 1.460) ( 0.02, 0.02, 0.11)
178: torsion ( 1.713, -3.616, 4.947) ( 1.713, -3.616, 4.947) ( 0.00, 0.00, 0.00)
178: vdw ( 42.522, 21.749, -27.348) ( 42.523, 21.749, -27.347) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 48 ( 0.271, -6.369, -45.452) ( 0.284, -6.356, -45.443) ( 0.33, 0.21, 0.02)
178: bond ( 15.320, -16.319, -12.372) ( 15.330, -16.308, -12.365) ( 0.06, 0.07, 0.05)
178: angle ( -6.821, 10.229, -21.950) ( -6.819, 10.231, -21.947) ( 0.03, 0.02, 0.01)
178: torsion ( -4.990, 5.362, -13.259) ( -4.990, 5.362, -13.259) ( 0.00, 0.00, 0.00)
178: vdw ( -3.237, -5.641, 2.128) ( -3.237, -5.641, 2.128) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 49 ( 1.829, 5.218, 10.089) ( 1.832, 5.223, 10.115) ( 0.19, 0.10, 0.26)
178: bond ( 0.604, -2.066, 9.001) ( 0.604, -2.065, 9.027) ( 0.00, 0.06, 0.29)
178: angle (-16.609, 6.716, 2.648) (-16.606, 6.719, 2.648) ( 0.02, 0.05, 0.01)
178: torsion ( 8.906, -7.026, -2.203) ( 8.906, -7.026, -2.203) ( 0.00, 0.00, 0.00)
178: vdw ( 8.928, 7.594, 0.643) ( 8.928, 7.595, 0.643) ( 0.00, 0.01, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 50 (-11.640, 3.698, 15.971) (-11.634, 3.710, 15.987) ( 0.06, 0.32, 0.10)
178: bond ( -5.694, 8.448, 10.662) ( -5.690, 8.457, 10.677) ( 0.07, 0.11, 0.14)
178: angle ( 7.408, -8.795, 10.912) ( 7.411, -8.792, 10.914) ( 0.03, 0.02, 0.02)
178: torsion ( -7.136, 5.355, -8.045) ( -7.136, 5.355, -8.045) ( 0.00, 0.00, 0.00)
178: vdw ( -6.219, -1.310, 2.441) ( -6.218, -1.310, 2.441) ( 0.00, 0.03, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 51 ( 66.926, 4.468, -23.568) ( 66.934, 4.475, -23.545) ( 0.01, 0.16, 0.10)
178: bond (-15.111, 19.836, -44.913) (-15.108, 19.840, -44.892) ( 0.01, 0.02, 0.05)
178: angle (-11.684, -27.275, -8.122) (-11.681, -27.272, -8.122) ( 0.02, 0.01, 0.01)
178: torsion ( 8.855, -9.794, -7.309) ( 8.855, -9.794, -7.309) ( 0.00, 0.00, 0.00)
178: vdw ( 84.866, 21.701, 36.777) ( 84.869, 21.701, 36.777) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 52 (-18.901, 20.130, 41.937) (-18.895, 20.135, 41.961) ( 0.03, 0.02, 0.06)
178: bond ( 8.042, -5.998, 22.303) ( 8.045, -5.996, 22.326) ( 0.04, 0.03, 0.10)
178: angle (-15.750, 30.338, 13.823) (-15.747, 30.341, 13.824) ( 0.02, 0.01, 0.00)
178: torsion ( -8.777, 2.120, 3.732) ( -8.777, 2.120, 3.732) ( 0.00, 0.01, 0.00)
178: vdw ( -2.416, -6.330, 2.079) ( -2.416, -6.330, 2.079) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 53 ( -2.896, -4.389, -11.917) ( -2.889, -4.374, -11.904) ( 0.24, 0.34, 0.11)
178: bond ( 1.758, -3.138, -2.882) ( 1.762, -3.126, -2.871) ( 0.23, 0.41, 0.38)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g4f_fpf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g4i_d71.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g4q_mch.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g4u_0cl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g4v_7cl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g4w_8cl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g4y_9cl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g52_cee.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g53_lt1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g58_988.sdf
181: ok 1 # energy
181: ----------------------------------------------------------------------------------------
181:
181: VALIDATE GRADIENTS :
181:
181:
181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
181: ----------------------------------------------------------------------------------------
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g5e_q74.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g5h_ytt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g5m_xm5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g6g_g6g.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g6h_g6h.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g6z_a7t.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g70_a5t.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g72_a6t.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g75_b48.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g76_cz3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g7b_b47.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g7e_b46.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g7w_mlr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g82_mi3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g86_t18.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g8e_is1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g8i_ro7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g8o_30x.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g90_j72.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g93_pb2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g9l_j67.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3g9n_j88.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gal_1gn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gam_mxx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gb2_g3b.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gb9_a2f.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gc4_aaq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gc5_2mq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gc9_b45.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gch_oac.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gd2_708.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gdx_4bd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ge7_afq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gen_b43.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gep_24h.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3geq_pp2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gfe_p37.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gfw_s22.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ggc_h26.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ggf_gvd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ggj_25h.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ggs_2fd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ghc_ghc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gi2_ghw.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gjr_dze.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gjw_gjw.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gk1_32a.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gk2_27a.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gk4_53a.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gkn_bih.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gko_aza.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gky_iph.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3glz_1bd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gmd_2m3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gn0_dmo.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gn7_3gn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gnv_xnz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gnw_xnc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3goi_loi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gok_p4o.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gol_xnd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gph_oid.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gqe_bcn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gql_gql.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gqy_dzg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gqz_gf7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gr2_gf4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gr4_dyy.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3grj_g14.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gs0_6bd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gs4_7bd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gsg_gf1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gsm_vpu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gsy_deh.sdf
178: angle (-18.853, 1.811, -13.541) (-18.850, 1.812, -13.539) ( 0.01, 0.09, 0.02)
178: torsion ( 8.054, 2.591, 2.121) ( 8.054, 2.591, 2.121) ( 0.00, 0.00, 0.00)
178: vdw ( 6.145, -5.652, 2.385) ( 6.145, -5.652, 2.385) ( 0.00, 0.01, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 54 (-15.234, -2.793, -16.466) (-15.230, -2.789, -16.439) ( 0.02, 0.13, 0.17)
178: bond ( 0.489, -0.125, -5.592) ( 0.489, -0.125, -5.564) ( 0.01, 0.00, 0.49)
178: angle ( -0.277, -2.344, 0.028) ( -0.274, -2.342, 0.028) ( 0.07, 0.12, 0.00)
178: torsion (-15.165, -2.831, -1.270) (-15.165, -2.831, -1.270) ( 0.00, 0.01, 0.00)
178: vdw ( -0.280, 2.507, -9.633) ( -0.280, 2.508, -9.633) ( 0.00, 0.02, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 55 (-35.014, -23.448, -13.773) (-34.988, -23.444, -13.767) ( 0.07, 0.02, 0.04)
178: bond (-42.421, -3.708, -12.496) (-42.395, -3.708, -12.494) ( 0.06, 0.00, 0.02)
178: angle ( 2.620, -44.077, 4.186) ( 2.620, -44.074, 4.190) ( 0.01, 0.01, 0.09)
178: torsion ( 1.119, 1.922, -4.368) ( 1.119, 1.922, -4.368) ( 0.00, 0.00, 0.00)
178: vdw ( 3.668, 22.415, -1.095) ( 3.668, 22.416, -1.095) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 56 ( -5.812, -27.433, 37.928) ( -5.808, -27.429, 37.955) ( 0.07, 0.02, 0.07)
178: bond ( 0.956, 6.372, 29.517) ( 0.956, 6.373, 29.544) ( 0.01, 0.02, 0.09)
178: angle ( 6.708, -34.340, 7.190) ( 6.712, -34.336, 7.190) ( 0.06, 0.01, 0.00)
178: torsion ( -5.135, -3.628, 0.949) ( -5.135, -3.628, 0.949) ( 0.00, 0.00, 0.00)
178: vdw ( -8.342, 4.162, 0.272) ( -8.341, 4.162, 0.272) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 57 ( 24.496, -2.483, -6.484) ( 24.503, -2.464, -6.474) ( 0.03, 0.75, 0.15)
178: bond ( 2.792, 5.902, -3.640) ( 2.795, 5.919, -3.634) ( 0.14, 0.29, 0.18)
178: angle ( 24.017, -16.515, -8.425) ( 24.020, -16.514, -8.422) ( 0.01, 0.01, 0.04)
178: torsion ( 3.410, 1.056, 4.344) ( 3.410, 1.056, 4.344) ( 0.00, 0.00, 0.00)
178: vdw ( -5.722, 7.074, 1.237) ( -5.722, 7.074, 1.237) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 58 ( -1.265, -41.556, -20.451) ( -1.253, -41.537, -20.446) ( 0.92, 0.05, 0.02)
178: bond ( 19.836, -27.005, -6.315) ( 19.845, -26.988, -6.314) ( 0.05, 0.06, 0.01)
178: angle (-27.049, -17.025, -12.251) (-27.047, -17.024, -12.247) ( 0.01, 0.01, 0.03)
178: torsion ( 0.947, 1.352, -2.804) ( 0.947, 1.352, -2.804) ( 0.00, 0.00, 0.00)
178: vdw ( 5.002, 1.122, 0.919) ( 5.002, 1.123, 0.919) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 59 (-12.302, 15.241, -22.467) (-12.293, 15.260, -22.460) ( 0.07, 0.13, 0.03)
178: bond ( 5.921, 10.746, -5.413) ( 5.926, 10.764, -5.409) ( 0.09, 0.17, 0.08)
178: angle (-24.933, 2.911, -21.522) (-24.930, 2.913, -21.519) ( 0.01, 0.05, 0.01)
178: torsion ( -1.179, 1.820, 2.330) ( -1.179, 1.820, 2.331) ( 0.00, 0.00, 0.00)
178: vdw ( 7.889, -0.236, 2.137) ( 7.889, -0.236, 2.137) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 60 (-22.289, -13.877, 21.831) (-22.285, -13.872, 21.858) ( 0.02, 0.03, 0.12)
178: bond ( -0.454, 2.644, 18.216) ( -0.454, 2.645, 18.243) ( 0.00, 0.02, 0.15)
178: angle (-31.660, -11.577, 0.890) (-31.657, -11.573, 0.890) ( 0.01, 0.03, 0.01)
178: torsion ( 0.274, -3.709, 0.545) ( 0.274, -3.709, 0.545) ( 0.00, 0.00, 0.00)
178: vdw ( 9.552, -1.235, 2.180) ( 9.552, -1.235, 2.180) ( 0.00, 0.01, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gt3_brv.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gt9_516.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gta_851.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gtc_gtc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gu8_3gu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gub_gub.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gur_byg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gus_n11.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gv5_adi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gv9_gv9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gvb_3gv.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gw5_72x.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gwt_066.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gwx_epa.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gxl_qig.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gxo_mqa.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gyn_b42.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gz9_d32.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gzj_evs.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3gzx_bnl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3h03_ubp.sdf
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178: bond ( 5.481, 39.355, 1.074) ( 5.482, 39.383, 1.074) ( 0.01, 0.07, 0.02)
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178: 68 ( 8.621, -30.526, -4.348) ( 8.627, -30.520, -4.325) ( 0.06, 0.02, 0.54)
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178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
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178: torsion ( 0.625, -0.949, 0.653) ( 0.625, -0.949, 0.653) ( 0.00, 0.01, 0.00)
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178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 72 ( 20.627, -9.034, 0.423) ( 20.642, -9.030, 0.439) ( 0.07, 0.05, 0.69)
178: bond ( 18.783, -5.397, 20.943) ( 18.795, -5.396, 20.958) ( 0.06, 0.02, 0.07)
178: angle ( 36.607, -6.618, -34.536) ( 36.609, -6.615, -34.535) ( 0.01, 0.06, 0.00)
178: torsion ( 1.051, 1.742, -0.494) ( 1.051, 1.742, -0.494) ( 0.00, 0.01, 0.00)
178: vdw (-35.814, 1.239, 14.510) (-35.813, 1.239, 14.510) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 73 (-13.401, 18.857, -7.984) (-13.397, 18.885, -7.980) ( 0.04, 0.15, 0.05)
178: bond ( -4.324, 40.254, -3.034) ( -4.324, 40.282, -3.034) ( 0.00, 0.07, 0.00)
178: angle ( 25.583, -0.124, -38.116) ( 25.587, -0.124, -38.112) ( 0.01, 0.00, 0.01)
178: torsion ( -1.041, -0.132, -0.271) ( -1.040, -0.132, -0.271) ( 0.02, 0.00, 0.00)
178: vdw (-33.620, -21.141, 33.436) (-33.619, -21.141, 33.437) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 74 ( 37.644, 95.477, 158.215) ( 37.658, 95.483, 158.242) ( 0.04, 0.01, 0.02)
178: bond ( 96.412, 66.499, 143.448) ( 96.424, 66.506, 143.473) ( 0.01, 0.01, 0.02)
178: angle (-10.556, -4.320, 9.095) (-10.555, -4.320, 9.096) ( 0.02, 0.01, 0.01)
178: torsion (-20.678, 40.377, -4.819) (-20.678, 40.377, -4.819) ( 0.00, 0.00, 0.00)
178: vdw (-27.549, -7.301, 10.524) (-27.548, -7.301, 10.524) ( 0.00, 0.00, 0.00)
178: electro ( 0.016, 0.222, -0.032) ( 0.016, 0.222, -0.032) ( 0.00, 0.00, 0.00)
178: ok 22 # gradients
178: ok 23 # energy
178:
178: V A L I D A T E G R A D I E N T S
178:
178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
178: ----------------------------------------------------------------------------------------
178: 1 (1291.687, -969.396, 620.852) (1291.781, -969.306, 620.868) ( 0.01, 0.01, 0.00)
178: bond (1151.916, -865.000, 587.078) (1151.998, -864.921, 587.090) ( 0.01, 0.01, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hrr_hc8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hsw_mcw.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3huj_agh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hvi_619.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hvj_705.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hvk_719.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hwe_rks.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hwg_qed.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hxb_bd5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hxc_bd6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hxd_bd7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hxe_bd8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hxf_bd9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hxy_5al.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hy7_097.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hy9_098.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hyg_099.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hyx_auk.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3hz5_z64.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i0a_2ds.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i0a_3et.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i0a_mcj.sdf
178: angle (141.394, -102.369, 34.491) (141.406, -102.358, 34.492) ( 0.01, 0.01, 0.00)
178: torsion ( 1.153, -0.854, -0.677) ( 1.153, -0.853, -0.674) ( 0.02, 0.04, 0.20)
178: vdw ( -2.776, -1.173, -0.040) ( -2.776, -1.173, -0.040) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 2 (298.204, 971.668, -229.992) (298.273, 971.756, -229.978) ( 0.02, 0.01, 0.01)
178: bond (395.657, 810.891, -170.088) (395.712, 810.968, -170.079) ( 0.01, 0.01, 0.01)
178: angle (-92.800, 152.605, -73.608) (-92.786, 152.616, -73.606) ( 0.02, 0.01, 0.00)
178: torsion ( -3.841, 4.521, 15.987) ( -3.840, 4.521, 15.990) ( 0.01, 0.01, 0.02)
178: vdw ( -0.926, 3.157, -2.084) ( -0.926, 3.158, -2.084) ( 0.02, 0.00, 0.00)
178: electro ( 0.113, 0.494, -0.199) ( 0.113, 0.494, -0.199) ( 0.00, 0.00, 0.00)
178: 3 (-504.679, 126.706, -65.120) (-504.604, 126.804, -65.117) ( 0.01, 0.08, 0.00)
178: bond (-438.510, -79.388, -48.304) (-438.448, -79.301, -48.304) ( 0.01, 0.11, 0.00)
178: angle (-64.271, 207.170, -14.900) (-64.258, 207.181, -14.900) ( 0.02, 0.01, 0.00)
178: torsion ( -0.850, 2.083, -2.639) ( -0.850, 2.083, -2.637) ( 0.00, 0.00, 0.10)
178: vdw ( -0.986, -2.347, 0.473) ( -0.986, -2.346, 0.473) ( 0.00, 0.00, 0.00)
178: electro ( -0.063, -0.812, 0.250) ( -0.063, -0.812, 0.250) ( 0.00, 0.00, 0.00)
178: 4 ( 62.544, 529.216, -221.024) ( 62.642, 529.276, -221.001) ( 0.16, 0.01, 0.01)
178: bond ( 45.030, 519.764, -212.292) ( 45.117, 519.814, -212.273) ( 0.19, 0.01, 0.01)
178: angle ( 18.074, 9.875, -5.510) ( 18.085, 9.885, -5.509) ( 0.06, 0.10, 0.03)
178: torsion ( 1.294, -0.313, -3.148) ( 1.294, -0.312, -3.146) ( 0.01, 0.02, 0.07)
178: vdw ( -1.854, -0.110, -0.074) ( -1.854, -0.110, -0.074) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 5 (-22.770, 472.854, -228.617) (-22.763, 472.872, -228.611) ( 0.03, 0.00, 0.00)
178: bond ( 13.426, 481.568, -210.659) ( 13.429, 481.586, -210.653) ( 0.02, 0.00, 0.00)
178: angle (-28.169, -1.322, -4.817) (-28.165, -1.322, -4.817) ( 0.02, 0.00, 0.00)
178: torsion ( 2.580, -5.856, -13.223) ( 2.580, -5.856, -13.223) ( 0.00, 0.00, 0.00)
178: vdw (-10.608, -1.537, 0.082) (-10.607, -1.537, 0.082) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 6 (-928.350, -469.312, 34.230) (-928.250, -469.218, 34.249) ( 0.01, 0.02, 0.06)
178: bond (-902.944, -431.198, 18.869) (-902.856, -431.115, 18.883) ( 0.01, 0.02, 0.07)
178: angle (-25.680, -34.846, 9.724) (-25.668, -34.835, 9.726) ( 0.05, 0.03, 0.02)
178: torsion ( -0.760, 1.680, 3.423) ( -0.760, 1.680, 3.427) ( 0.00, 0.02, 0.11)
178: vdw ( 1.033, -4.949, 2.213) ( 1.033, -4.948, 2.213) ( 0.03, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 7 (-549.758, 286.552, -158.102) (-549.658, 286.644, -158.084) ( 0.02, 0.03, 0.01)
178: bond (-597.550, 340.749, -188.434) (-597.463, 340.828, -188.421) ( 0.01, 0.02, 0.01)
178: angle ( 49.931, -59.660, 27.577) ( 49.943, -59.648, 27.578) ( 0.02, 0.02, 0.01)
178: torsion ( -0.865, 0.514, 3.821) ( -0.865, 0.514, 3.825) ( 0.00, 0.02, 0.09)
178: vdw ( -1.273, 4.949, -1.066) ( -1.273, 4.949, -1.066) ( 0.02, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 8 (-34.667, 32.173, -9.961) (-34.567, 32.238, -9.950) ( 0.29, 0.20, 0.12)
178: bond (-46.132, -26.291, 2.900) (-46.046, -26.238, 2.907) ( 0.19, 0.20, 0.24)
178: angle ( 9.004, 61.588, -19.522) ( 9.017, 61.600, -19.521) ( 0.14, 0.02, 0.01)
178: torsion ( -0.650, 1.553, 4.817) ( -0.650, 1.553, 4.820) ( 0.00, 0.02, 0.06)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i0r_rt3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i0s_rt7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i1y_33n.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i28_34n.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i4v_3ce.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i4y_35c.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i51_45c.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i58_7na.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i5n_b2d.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i5u_5na.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i5z_z48.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i60_e86.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i64_dna.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i65_jz8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i68_j4z.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i6c_gia.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i6m_g3x.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i6o_gr6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i6r_j5z.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i6z_g6x.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i7g_732.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i7i_518.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i81_ebi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i8p_840.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i8r_dtv.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i8u_18b.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i8v_0mo.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i97_8dr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3i9n_avw.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ia6_unt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3iad_15x.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3iak_ev1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ic0_b77.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3idp_l1e.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3iej_599.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ies_m24.sdf
178: vdw ( 2.823, -4.536, 1.777) ( 2.823, -4.536, 1.777) ( 0.00, 0.00, 0.00)
178: electro ( 0.289, -0.142, 0.068) ( 0.289, -0.142, 0.068) ( 0.00, 0.00, 0.00)
178: 9 (334.527, 813.316, -260.363) (334.621, 813.379, -260.342) ( 0.03, 0.01, 0.01)
178: bond (341.270, 863.401, -379.423) (341.355, 863.451, -379.407) ( 0.02, 0.01, 0.00)
178: angle ( -9.599, -45.337, 140.803) ( -9.591, -45.324, 140.807) ( 0.09, 0.03, 0.00)
178: torsion ( 3.306, -5.368, -20.899) ( 3.306, -5.367, -20.897) ( 0.00, 0.00, 0.01)
178: vdw ( -0.449, 0.620, -0.845) ( -0.449, 0.620, -0.845) ( 0.00, 0.01, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 10 ( 50.138, -59.673, 18.059) ( 50.240, -59.609, 18.073) ( 0.20, 0.11, 0.08)
178: bond ( 48.676, -141.413, 55.636) ( 48.765, -141.363, 55.645) ( 0.18, 0.04, 0.02)
178: angle ( 3.823, 83.323, -28.467) ( 3.835, 83.336, -28.465) ( 0.32, 0.02, 0.01)
178: torsion ( 0.572, -1.857, -4.267) ( 0.572, -1.856, -4.265) ( 0.00, 0.02, 0.07)
178: vdw ( -2.723, 0.223, -4.741) ( -2.723, 0.223, -4.740) ( 0.01, 0.01, 0.00)
178: electro ( -0.209, 0.051, -0.103) ( -0.209, 0.051, -0.103) ( 0.00, 0.00, 0.00)
178: 11 (-392.354, 12.929, -110.427) (-392.268, 13.023, -110.411) ( 0.02, 0.73, 0.02)
178: bond (-182.246, -41.558, -12.366) (-182.180, -41.484, -12.356) ( 0.04, 0.18, 0.09)
178: angle (-211.321, 57.327, -98.054) (-211.301, 57.348, -98.050) ( 0.01, 0.04, 0.00)
178: torsion ( 1.783, -2.219, 2.344) ( 1.783, -2.219, 2.347) ( 0.00, 0.01, 0.11)
178: vdw ( -0.570, -0.621, -2.351) ( -0.570, -0.621, -2.351) ( 0.01, 0.01, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 12 (-21.184, -22.404, -4.521) (-21.177, -22.378, -4.516) ( 0.03, 0.11, 0.10)
178: bond ( -0.630, -11.847, 4.471) ( -0.630, -11.822, 4.474) ( 0.01, 0.21, 0.08)
178: angle (-18.792, 0.237, -2.020) (-18.786, 0.237, -2.020) ( 0.03, 0.00, 0.01)
178: torsion ( -0.802, 2.323, 6.024) ( -0.802, 2.323, 6.025) ( 0.00, 0.00, 0.01)
178: vdw ( -0.842, -12.514, -13.245) ( -0.841, -12.513, -13.245) ( 0.07, 0.00, 0.00)
178: electro ( -0.117, -0.603, 0.249) ( -0.117, -0.603, 0.249) ( 0.00, 0.00, 0.00)
178: 13 (209.974, 32.014, 22.390) (210.050, 32.098, 22.401) ( 0.04, 0.26, 0.05)
178: bond ( 81.425, 122.507, -29.385) ( 81.485, 122.580, -29.377) ( 0.07, 0.06, 0.03)
178: angle (130.006, -87.869, 44.052) (130.023, -87.857, 44.053) ( 0.01, 0.01, 0.00)
178: torsion ( -0.675, 1.611, 4.879) ( -0.675, 1.612, 4.882) ( 0.00, 0.02, 0.05)
178: vdw ( -0.783, -4.237, 2.844) ( -0.783, -4.237, 2.844) ( 0.02, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 14 (-10.127, 14.003, -6.537) (-10.121, 14.029, -6.533) ( 0.06, 0.19, 0.06)
178: bond ( 0.208, 14.769, -4.898) ( 0.208, 14.795, -4.895) ( 0.00, 0.18, 0.06)
178: angle (-19.794, -0.500, -2.352) (-19.788, -0.500, -2.352) ( 0.03, 0.00, 0.00)
178: torsion ( 0.019, -0.049, -0.149) ( 0.019, -0.049, -0.148) ( 0.00, 0.00, 0.01)
178: vdw ( 9.632, -0.733, 1.059) ( 9.632, -0.733, 1.059) ( 0.00, 0.00, 0.00)
178: electro ( -0.192, 0.517, -0.197) ( -0.192, 0.517, -0.197) ( 0.00, 0.00, 0.00)
178: 15 (-36.479, 39.621, -17.440) (-36.462, 39.631, -17.437) ( 0.05, 0.02, 0.01)
178: bond (-39.986, 24.828, -13.708) (-39.972, 24.834, -13.706) ( 0.03, 0.02, 0.01)
178: angle ( 30.703, 43.547, -10.639) ( 30.705, 43.551, -10.639) ( 0.01, 0.01, 0.00)
178: torsion ( 0.156, -0.381, -1.147) ( 0.156, -0.381, -1.146) ( 0.00, 0.00, 0.04)
178: vdw (-27.352, -28.373, 8.054) (-27.352, -28.372, 8.054) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 16 ( 52.310, -52.160, 139.358) ( 52.367, -52.107, 139.378) ( 0.11, 0.10, 0.01)
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178: angle (-14.590, -95.896, 93.389) (-14.578, -95.881, 93.396) ( 0.08, 0.02, 0.01)
178: torsion ( -1.966, 4.760, -13.239) ( -1.966, 4.761, -13.238) ( 0.00, 0.00, 0.01)
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178: 17 (164.485, -1750.099, 359.852) (164.514, -1750.044, 359.905) ( 0.02, 0.00, 0.01)
178: bond ( 87.415, -1695.554, 508.596) ( 87.436, -1695.507, 508.638) ( 0.02, 0.00, 0.01)
178: angle ( 80.485, -54.139, -148.780) ( 80.492, -54.130, -148.770) ( 0.01, 0.02, 0.01)
178: torsion ( 1.700, -7.304, 2.419) ( 1.699, -7.304, 2.419) ( 0.04, 0.00, 0.00)
178: vdw ( -5.114, 6.898, -2.383) ( -5.113, 6.898, -2.383) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 18 (-28.502, -72.471, 13.320) (-28.482, -72.459, 13.325) ( 0.07, 0.02, 0.04)
178: bond ( 14.638, -9.522, 7.122) ( 14.656, -9.515, 7.126) ( 0.12, 0.08, 0.06)
178: angle (-45.669, -63.224, 9.506) (-45.667, -63.221, 9.506) ( 0.00, 0.01, 0.00)
178: torsion ( -0.598, 0.771, 2.258) ( -0.598, 0.771, 2.258) ( 0.00, 0.01, 0.02)
178: vdw ( 4.797, 1.730, -6.454) ( 4.797, 1.731, -6.454) ( 0.01, 0.04, 0.00)
178: electro ( -1.671, -2.225, 0.889) ( -1.671, -2.225, 0.889) ( 0.00, 0.00, 0.00)
178: 19 (114.823, -41.665, -42.781) (114.872, -41.615, -42.731) ( 0.04, 0.12, 0.12)
178: bond ( 46.006, -62.726, -75.264) ( 46.042, -62.686, -75.226) ( 0.08, 0.06, 0.05)
178: angle ( 71.528, 17.445, 24.719) ( 71.541, 17.454, 24.730) ( 0.02, 0.05, 0.04)
178: torsion ( -0.887, -0.092, 4.539) ( -0.886, -0.091, 4.539) ( 0.02, 0.00, 0.01)
178: vdw ( -1.826, 3.708, 3.226) ( -1.825, 3.709, 3.226) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 20 ( 0.359, 94.777, 7.548) ( 0.409, 94.829, 7.594) ( 1.80, 0.06, 0.61)
178: bond (-39.306, 77.507, -9.832) (-39.267, 77.545, -9.795) ( 0.10, 0.05, 0.38)
178: angle ( 29.541, 14.158, 21.655) ( 29.551, 14.172, 21.664) ( 0.03, 0.10, 0.04)
178: torsion ( 0.559, -2.282, 2.657) ( 0.560, -2.282, 2.658) ( 0.01, 0.02, 0.02)
178: vdw ( 9.565, 5.394, -6.932) ( 9.566, 5.394, -6.932) ( 0.00, 0.01, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 21 (-15.626, 9.796, -8.493) (-15.606, 9.807, -8.489) ( 0.13, 0.11, 0.05)
178: bond (-18.997, 12.730, -1.669) (-18.978, 12.738, -1.669) ( 0.10, 0.07, 0.00)
178: angle ( -9.429, -17.517, -26.477) ( -9.428, -17.515, -26.473) ( 0.01, 0.01, 0.01)
178: torsion ( 0.444, 0.852, 1.457) ( 0.444, 0.852, 1.457) ( 0.00, 0.00, 0.01)
178: vdw ( 12.356, 13.731, 18.195) ( 12.357, 13.731, 18.196) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 22 ( 16.790, -14.975, 7.995) ( 16.794, -14.970, 8.021) ( 0.02, 0.04, 0.32)
178: bond ( 0.839, -3.049, 9.710) ( 0.839, -3.047, 9.735) ( 0.01, 0.08, 0.26)
178: angle ( 17.920, -10.218, -4.742) ( 17.923, -10.215, -4.741) ( 0.02, 0.03, 0.01)
178: torsion ( 1.554, -3.125, -1.112) ( 1.554, -3.125, -1.112) ( 0.01, 0.00, 0.00)
178: vdw ( -3.522, 1.417, 4.139) ( -3.522, 1.417, 4.139) ( 0.00, 0.01, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 23 ( -3.383, 26.547, -7.292) ( -3.331, 26.599, -7.247) ( 1.52, 0.19, 0.62)
178: bond ( -5.729, -62.233, 5.658) ( -5.688, -62.197, 5.694) ( 0.72, 0.06, 0.64)
178: angle ( 3.696, 79.918, -15.987) ( 3.706, 79.932, -15.979) ( 0.27, 0.02, 0.05)
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178: torsion ( 0.547, 3.703, 0.318) ( 0.547, 3.703, 0.319) ( 0.01, 0.01, 0.02)
178: vdw ( -1.897, 5.160, 2.720) ( -1.897, 5.160, 2.720) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 24 ( -8.564, -14.110, -19.019) ( -8.561, -14.092, -19.005) ( 0.04, 0.12, 0.08)
178: bond ( -0.478, -14.334, -12.772) ( -0.478, -14.319, -12.760) ( 0.00, 0.11, 0.10)
178: angle (-14.163, 1.214, -0.836) (-14.161, 1.216, -0.834) ( 0.02, 0.13, 0.17)
178: torsion ( 1.364, -0.748, 0.788) ( 1.364, -0.748, 0.788) ( 0.01, 0.01, 0.01)
178: vdw ( 4.712, -0.241, -6.199) ( 4.712, -0.241, -6.199) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 25 ( 15.923, 6.709, -14.172) ( 15.972, 6.759, -14.123) ( 0.30, 0.75, 0.35)
178: bond (-43.493, 18.715, 43.123) (-43.457, 18.755, 43.161) ( 0.08, 0.21, 0.09)
178: angle ( 52.144, -7.332, -54.175) ( 52.156, -7.322, -54.164) ( 0.02, 0.13, 0.02)
178: torsion ( 3.258, -0.518, -1.719) ( 3.259, -0.518, -1.718) ( 0.01, 0.01, 0.03)
178: vdw ( 4.014, -4.156, -1.402) ( 4.014, -4.156, -1.402) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 26 ( 8.967, 13.422, 21.262) ( 8.971, 13.430, 21.286) ( 0.05, 0.06, 0.11)
178: bond ( 2.558, -5.615, 13.404) ( 2.558, -5.611, 13.427) ( 0.03, 0.07, 0.17)
178: angle (-11.664, 4.967, 4.298) (-11.661, 4.970, 4.299) ( 0.02, 0.06, 0.02)
178: torsion ( -1.780, 1.821, 1.100) ( -1.780, 1.821, 1.100) ( 0.00, 0.01, 0.00)
178: vdw ( 19.854, 12.250, 2.460) ( 19.854, 12.250, 2.460) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 27 (-323.145, -271.799, 112.451) (-323.099, -271.749, 112.477) ( 0.01, 0.02, 0.02)
178: bond (-277.510, -232.743, 103.218) (-277.472, -232.705, 103.231) ( 0.01, 0.02, 0.01)
178: angle (-42.969, -37.089, 8.185) (-42.962, -37.077, 8.196) ( 0.02, 0.03, 0.14)
178: torsion ( -3.196, -2.651, 1.412) ( -3.196, -2.651, 1.412) ( 0.00, 0.01, 0.03)
178: vdw ( 0.465, 0.546, -0.326) ( 0.465, 0.546, -0.326) ( 0.00, 0.00, 0.00)
178: electro ( 0.066, 0.137, -0.038) ( 0.066, 0.137, -0.038) ( 0.00, 0.00, 0.00)
178: 28 ( -9.937, -12.237, -27.175) ( -9.933, -12.229, -27.152) ( 0.04, 0.06, 0.09)
178: bond ( -2.224, 5.760, -12.961) ( -2.224, 5.765, -12.939) ( 0.03, 0.08, 0.17)
178: angle ( -1.338, -21.273, -9.248) ( -1.335, -21.270, -9.247) ( 0.21, 0.01, 0.01)
178: torsion ( 0.876, -5.005, -2.380) ( 0.876, -5.005, -2.380) ( 0.00, 0.00, 0.00)
178: vdw ( -7.251, 8.281, -2.586) ( -7.251, 8.281, -2.586) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 29 ( 1.693, 12.470, 31.606) ( 1.696, 12.488, 31.620) ( 0.18, 0.14, 0.04)
178: bond ( 1.386, 19.430, 16.782) ( 1.386, 19.446, 16.793) ( 0.00, 0.08, 0.07)
178: angle ( 0.745, -13.698, 15.796) ( 0.748, -13.697, 15.798) ( 0.22, 0.01, 0.01)
178: torsion ( -0.853, 1.947, -2.184) ( -0.853, 1.947, -2.184) ( 0.01, 0.00, 0.00)
178: vdw ( 0.415, 4.792, 1.212) ( 0.416, 4.792, 1.212) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 30 ( 21.804, -19.915, 15.948) ( 21.825, -19.906, 15.952) ( 0.10, 0.05, 0.02)
178: bond ( 21.630, -12.881, 1.409) ( 21.650, -12.874, 1.409) ( 0.09, 0.06, 0.00)
178: angle ( -4.510, -5.515, 18.908) ( -4.509, -5.513, 18.912) ( 0.02, 0.04, 0.02)
178: torsion ( 0.258, 0.167, -2.434) ( 0.258, 0.167, -2.434) ( 0.00, 0.00, 0.01)
178: vdw ( 4.426, -1.686, -1.936) ( 4.427, -1.686, -1.936) ( 0.00, 0.01, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
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61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jpn_g2c.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jpo_g1c.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jpp_g1m.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jpq_gbr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jpr_g2m.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jps_gfm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jpt_gfc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jpu_ty4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jpv_1dr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3js2_vm1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jsi_wtc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jsu_ka5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jsw_jar.sdf
178: 31 (-24.628, 9.539, -16.258) (-24.624, 9.545, -16.233) ( 0.02, 0.06, 0.16)
178: bond ( -1.471, 4.253, -13.478) ( -1.471, 4.256, -13.453) ( 0.02, 0.06, 0.18)
178: angle (-21.315, 8.697, 5.082) (-21.311, 8.700, 5.082) ( 0.02, 0.03, 0.01)
178: torsion ( -3.798, 2.727, 1.278) ( -3.798, 2.727, 1.278) ( 0.00, 0.00, 0.00)
178: vdw ( 1.957, -6.137, -9.140) ( 1.957, -6.137, -9.140) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 32 (267.216, 221.662, -108.445) (267.232, 221.677, -108.439) ( 0.01, 0.01, 0.01)
178: bond (250.100, 215.399, -125.960) (250.113, 215.408, -125.958) ( 0.01, 0.00, 0.00)
178: angle ( 2.594, 1.539, 7.794) ( 2.597, 1.544, 7.797) ( 0.10, 0.32, 0.04)
178: torsion ( 2.306, -0.267, 4.123) ( 2.306, -0.267, 4.123) ( 0.00, 0.00, 0.00)
178: vdw ( 12.243, 5.078, 5.570) ( 12.244, 5.078, 5.571) ( 0.00, 0.00, 0.00)
178: electro ( -0.028, -0.087, 0.029) ( -0.028, -0.087, 0.029) ( 0.00, 0.00, 0.00)
178: 33 ( 94.657, -75.303, 31.434) ( 94.664, -75.239, 31.434) ( 0.01, 0.09, 0.00)
178: bond ( -6.861, -41.473, 0.804) ( -6.859, -41.410, 0.804) ( 0.02, 0.15, 0.01)
178: angle ( 79.707, -13.015, 9.723) ( 79.711, -13.015, 9.723) ( 0.01, 0.00, 0.00)
178: torsion ( -2.073, 0.690, 17.856) ( -2.073, 0.690, 17.856) ( 0.00, 0.00, 0.00)
178: vdw ( 26.743, -24.254, 3.560) ( 26.743, -24.253, 3.560) ( 0.00, 0.00, 0.00)
178: electro ( -2.859, 2.749, -0.509) ( -2.859, 2.749, -0.509) ( 0.00, 0.00, 0.00)
178: 34 (-162.925, -385.483, 0.508) (-162.878, -385.447, 0.513) ( 0.03, 0.01, 0.25)
178: bond (-118.840, -234.811, 0.749) (-118.797, -234.783, 0.751) ( 0.04, 0.01, 0.17)
178: angle (-31.194, -139.586, 3.796) (-31.192, -139.579, 3.796) ( 0.01, 0.01, 0.02)
178: torsion ( 0.858, -0.272, -6.868) ( 0.858, -0.272, -6.867) ( 0.00, 0.00, 0.03)
178: vdw (-15.468, -14.017, 4.082) (-15.468, -14.017, 4.082) ( 0.00, 0.00, 0.00)
178: electro ( 1.719, 3.204, -1.249) ( 1.719, 3.204, -1.249) ( 0.00, 0.00, 0.00)
178: 35 (142.773, 236.088, -1.496) (142.802, 236.107, -1.493) ( 0.02, 0.01, 0.17)
178: bond (206.434, 163.892, 13.017) (206.460, 163.909, 13.018) ( 0.01, 0.01, 0.01)
178: angle (-39.945, 50.897, -7.365) (-39.944, 50.898, -7.365) ( 0.00, 0.00, 0.00)
178: torsion ( 0.431, -0.230, -3.930) ( 0.431, -0.230, -3.929) ( 0.00, 0.00, 0.03)
178: vdw (-27.097, 24.813, -4.027) (-27.097, 24.813, -4.027) ( 0.00, 0.00, 0.00)
178: electro ( 2.951, -3.283, 0.810) ( 2.951, -3.283, 0.810) ( 0.00, 0.00, 0.00)
178: 36 (-348.144, 45.726, -15.226) (-348.081, 45.755, -15.186) ( 0.02, 0.06, 0.26)
178: bond (-239.050, 39.747, -32.741) (-238.998, 39.769, -32.711) ( 0.02, 0.06, 0.09)
178: angle (-98.891, -1.257, 19.357) (-98.879, -1.249, 19.367) ( 0.01, 0.59, 0.05)
178: torsion (-12.409, 2.698, -2.484) (-12.409, 2.697, -2.484) ( 0.00, 0.03, 0.02)
178: vdw ( 2.205, 4.537, 0.642) ( 2.205, 4.537, 0.642) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 37 (260.970, 137.842, 191.207) (261.009, 137.882, 191.260) ( 0.02, 0.03, 0.03)
178: bond (191.217, 106.275, 118.659) (191.249, 106.307, 118.700) ( 0.02, 0.03, 0.03)
178: angle ( 64.540, 22.288, 66.066) ( 64.548, 22.296, 66.078) ( 0.01, 0.04, 0.02)
178: torsion ( 9.181, 7.136, 5.651) ( 9.180, 7.135, 5.651) ( 0.01, 0.01, 0.00)
178: vdw ( -3.968, 2.143, 0.831) ( -3.968, 2.143, 0.831) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 38 ( 16.136, 59.317, -86.231) ( 16.143, 59.328, -86.216) ( 0.04, 0.02, 0.02)
178: bond (-31.265, 54.954, -64.675) (-31.262, 54.964, -64.661) ( 0.01, 0.02, 0.02)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jsx_cc2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jtk_x55.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jut_gtq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jvh_hhv.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jvr_agx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jvs_agy.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jwq_via.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jww_ji4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jxw_lxg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jy0_lyg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jy9_jzh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jya_lwg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jyj_jzi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jzk_yin.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k0v_dxi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k14_535.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k1o_poz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k1w_bfx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k1x_dbx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k22_jzs.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k23_jzn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k2x_i5a.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k3b_l31.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k3h_bye.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k3j_f4c.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k3l_dbs.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k3l_mck.sdf
178: angle ( 44.812, 3.736, -18.493) ( 44.817, 3.737, -18.492) ( 0.01, 0.02, 0.01)
178: torsion ( 6.391, -0.139, -3.207) ( 6.390, -0.139, -3.208) ( 0.00, 0.00, 0.00)
178: vdw ( -3.801, 0.766, 0.144) ( -3.801, 0.766, 0.144) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 39 (-24.158, -54.978, 89.296) (-24.143, -54.974, 89.310) ( 0.06, 0.01, 0.02)
178: bond (-61.767, -23.258, 61.775) (-61.754, -23.257, 61.787) ( 0.02, 0.01, 0.02)
178: angle ( 34.251, -33.220, 21.730) ( 34.254, -33.218, 21.732) ( 0.01, 0.01, 0.01)
178: torsion ( 5.676, -2.819, 4.611) ( 5.675, -2.819, 4.611) ( 0.00, 0.01, 0.00)
178: vdw ( -2.318, 4.320, 1.179) ( -2.318, 4.320, 1.179) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 40 ( 26.973, 60.878, -82.459) ( 26.982, 60.894, -82.450) ( 0.03, 0.03, 0.01)
178: bond ( 49.149, 67.374, -37.914) ( 49.157, 67.388, -37.910) ( 0.02, 0.02, 0.01)
178: angle (-22.261, -6.635, -40.663) (-22.260, -6.635, -40.658) ( 0.01, 0.01, 0.01)
178: torsion ( -2.626, -1.535, -6.134) ( -2.626, -1.535, -6.134) ( 0.01, 0.01, 0.00)
178: vdw ( 2.712, 1.675, 2.252) ( 2.712, 1.675, 2.252) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 41 (-17.184, -55.174, 88.068) (-17.181, -55.171, 88.094) ( 0.02, 0.01, 0.03)
178: bond ( 16.566, -13.316, 86.606) ( 16.566, -13.315, 86.633) ( 0.00, 0.00, 0.03)
178: angle (-30.264, -36.708, 0.145) (-30.261, -36.704, 0.145) ( 0.01, 0.01, 0.00)
178: torsion ( -6.068, -5.375, 0.334) ( -6.068, -5.375, 0.334) ( 0.00, 0.00, 0.00)
178: vdw ( 2.582, 0.224, 0.982) ( 2.582, 0.224, 0.982) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 42 ( 11.928, 73.660, -65.040) ( 11.931, 73.665, -65.015) ( 0.03, 0.01, 0.04)
178: bond ( 19.792, 1.676, -61.552) ( 19.794, 1.675, -61.526) ( 0.01, 0.02, 0.04)
178: angle ( -6.567, 67.409, -0.277) ( -6.566, 67.413, -0.277) ( 0.01, 0.01, 0.00)
178: torsion ( -1.571, 7.699, -0.296) ( -1.572, 7.699, -0.296) ( 0.01, 0.00, 0.00)
178: vdw ( 0.274, -3.123, -2.916) ( 0.275, -3.123, -2.916) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: ok 24 # gradients
178: ok 25 # energy
178:
178: V A L I D A T E G R A D I E N T S
178:
178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
178: ----------------------------------------------------------------------------------------
178: 1 (473.590, -2725.065, -91.006) (473.669, -2725.008, -90.997) ( 0.02, 0.00, 0.01)
178: bond (570.063, -2587.592, -73.527) (570.134, -2587.549, -73.519) ( 0.01, 0.00, 0.01)
178: angle (-97.632, -137.351, -17.200) (-97.625, -137.337, -17.201) ( 0.01, 0.01, 0.00)
178: torsion ( 0.039, 0.013, -0.294) ( 0.039, 0.013, -0.293) ( 0.00, 0.00, 0.05)
178: vdw ( 1.094, -0.150, 0.082) ( 1.094, -0.150, 0.082) ( 0.00, 0.00, 0.00)
178: electro ( 0.027, 0.016, -0.067) ( 0.027, 0.016, -0.067) ( 0.00, 0.00, 0.00)
178: 2 (456.237, -40.002, 47.232) (456.330, -39.924, 47.237) ( 0.02, 0.19, 0.01)
178: bond (484.272, -90.146, 51.927) (484.352, -90.080, 51.929) ( 0.02, 0.07, 0.00)
178: angle (-27.516, 51.039, -0.309) (-27.503, 51.050, -0.309) ( 0.05, 0.02, 0.01)
178: torsion ( 0.507, 0.271, -4.293) ( 0.507, 0.271, -4.290) ( 0.00, 0.00, 0.07)
178: vdw ( -1.088, -1.174, 0.018) ( -1.088, -1.174, 0.018) ( 0.01, 0.00, 0.00)
178: electro ( 0.062, 0.008, -0.111) ( 0.062, 0.008, -0.111) ( 0.00, 0.00, 0.00)
178: 3 (-439.682, 272.667, -20.145) (-439.604, 272.755, -20.140) ( 0.02, 0.03, 0.03)
178: bond (-434.344, 334.129, -31.017) (-434.277, 334.205, -31.016) ( 0.02, 0.02, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k45_51p.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k47_d09.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k4f_q86.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k56_is3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k5e_k5e.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k5k_dxq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k5v_stj.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k6l_2bb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k6p_5fb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k8o_229.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k8q_22a.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k8s_z27.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k8x_b89.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k98_1rc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3k9w_4ps.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ka0_mk3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kaa_psf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kab_4bl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kac_4bx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kad_4c0.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kaf_4d9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kag_4d7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kah_4dh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kai_4fi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kb7_071.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kba_wow.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kbo_ndb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kbz_2t4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kc0_2t5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kc1_2t6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kc3_mk2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kce_4by.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kcf_jzo.sdf
178: angle ( 0.578, -64.603, -4.985) ( 0.589, -64.592, -4.984) ( 0.64, 0.02, 0.03)
178: torsion ( -1.894, -0.881, 16.709) ( -1.894, -0.881, 16.711) ( 0.00, 0.00, 0.01)
178: vdw ( -4.022, 4.022, -0.852) ( -4.022, 4.022, -0.852) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 4 (-2540.305, -769.727, -316.047) (-2540.258, -769.642, -316.037) ( 0.00, 0.01, 0.00)
178: bond (-2564.733, -676.690, -321.730) (-2564.698, -676.613, -321.723) ( 0.00, 0.01, 0.00)
178: angle ( 27.297, -91.996, 12.159) ( 27.308, -91.988, 12.161) ( 0.04, 0.01, 0.01)
178: torsion ( -0.005, -0.273, -6.256) ( -0.005, -0.273, -6.254) ( 0.00, 0.00, 0.02)
178: vdw ( -2.864, -0.768, -0.221) ( -2.864, -0.768, -0.220) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 5 (152.615, 23.670, -20.267) (152.663, 23.722, -20.222) ( 0.03, 0.22, 0.22)
178: bond (210.345, -55.349, -26.984) (210.383, -55.310, -26.947) ( 0.02, 0.07, 0.14)
178: angle (-50.047, 74.481, 16.185) (-50.037, 74.494, 16.193) ( 0.02, 0.02, 0.05)
178: torsion ( 0.131, 0.423, -7.331) ( 0.131, 0.424, -7.330) ( 0.00, 0.01, 0.01)
178: vdw ( -7.814, 4.115, -2.137) ( -7.814, 4.115, -2.137) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 6 (1785.590, 3194.715, 371.046) (1785.622, 3194.747, 371.062) ( 0.00, 0.00, 0.00)
178: bond (1706.986, 3075.895, 357.608) (1707.015, 3075.923, 357.623) ( 0.00, 0.00, 0.00)
178: angle ( 78.219, 118.734, 12.897) ( 78.222, 118.737, 12.898) ( 0.00, 0.00, 0.01)
178: torsion ( -0.042, -0.079, 0.498) ( -0.042, -0.079, 0.498) ( 0.00, 0.00, 0.01)
178: vdw ( 0.426, 0.166, 0.043) ( 0.426, 0.166, 0.043) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 7 ( 79.851, 46.237, 75.880) ( 79.900, 46.286, 75.900) ( 0.06, 0.11, 0.03)
178: bond ( 96.990, 49.734, 133.186) ( 97.033, 49.778, 133.199) ( 0.04, 0.09, 0.01)
178: angle (-23.803, 0.498, -50.811) (-23.797, 0.504, -50.804) ( 0.03, 0.28, 0.01)
178: torsion ( 3.659, -4.370, -7.003) ( 3.659, -4.370, -7.002) ( 0.00, 0.00, 0.01)
178: vdw ( 3.005, 0.375, 0.507) ( 3.005, 0.375, 0.507) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 8 ( 1.028, 17.661, -26.397) ( 1.031, 17.684, -26.388) ( 0.33, 0.13, 0.03)
178: bond ( 0.649, 28.028, -13.838) ( 0.649, 28.050, -13.832) ( 0.01, 0.08, 0.04)
178: angle ( 18.498, -10.591, -20.611) ( 18.501, -10.590, -20.608) ( 0.02, 0.01, 0.01)
178: torsion ( 0.531, 0.253, 0.537) ( 0.531, 0.253, 0.537) ( 0.00, 0.00, 0.00)
178: vdw (-18.650, -0.029, 7.514) (-18.650, -0.029, 7.514) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 9 ( -3.258, -11.551, 14.666) ( -3.254, -11.547, 14.693) ( 0.11, 0.04, 0.18)
178: bond ( 1.501, 1.340, 9.477) ( 1.502, 1.341, 9.504) ( 0.04, 0.04, 0.28)
178: angle ( 10.124, -22.656, 1.596) ( 10.127, -22.652, 1.596) ( 0.03, 0.02, 0.01)
178: torsion ( -0.444, -0.586, 0.153) ( -0.444, -0.586, 0.153) ( 0.00, 0.00, 0.00)
178: vdw (-14.439, 10.351, 3.440) (-14.439, 10.351, 3.440) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 10 ( 8.999, 23.828, -9.746) ( 9.046, 23.880, -9.699) ( 0.52, 0.22, 0.48)
178: bond (-48.888, 105.451, -60.397) (-48.852, 105.493, -60.360) ( 0.07, 0.04, 0.06)
178: angle ( 51.506, -71.132, 52.476) ( 51.518, -71.122, 52.486) ( 0.02, 0.01, 0.02)
178: torsion ( 2.888, -2.402, -0.834) ( 2.888, -2.402, -0.834) ( 0.01, 0.01, 0.03)
178: vdw ( 3.492, -8.089, -0.991) ( 3.493, -8.089, -0.991) ( 0.01, 0.00, 0.00)
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61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kcx_cql.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kcy_hqy.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kds_nhx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kdt_7ha.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kdu_nks.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ke1_829.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ke8_eip.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kec_3ke.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ked_dab.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kee_30b.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kef_dma.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kej_3ej.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kek_3ek.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kf4_b90.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kf7_l9g.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kfa_b91.sdf
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 11 (168.618, -73.192, -8.367) (168.664, -73.142, -8.323) ( 0.03, 0.07, 0.52)
178: bond (174.455, -73.803, 12.300) (174.491, -73.766, 12.336) ( 0.02, 0.05, 0.29)
178: angle ( -5.169, 2.391, -28.800) ( -5.158, 2.404, -28.792) ( 0.20, 0.57, 0.03)
178: torsion ( -1.039, -0.893, 8.375) ( -1.039, -0.893, 8.376) ( 0.01, 0.02, 0.00)
178: vdw ( 0.371, -0.887, -0.242) ( 0.371, -0.887, -0.242) ( 0.00, 0.01, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 12 ( 29.009, -1.837, -22.246) ( 29.025, -1.824, -22.240) ( 0.06, 0.69, 0.03)
178: bond ( 19.172, -16.718, -8.157) ( 19.186, -16.707, -8.155) ( 0.07, 0.06, 0.03)
178: angle ( 12.531, 27.144, -26.134) ( 12.533, 27.146, -26.130) ( 0.01, 0.01, 0.01)
178: torsion ( -0.871, -4.448, 7.065) ( -0.871, -4.448, 7.065) ( 0.00, 0.00, 0.00)
178: vdw ( -1.823, -7.815, 4.980) ( -1.822, -7.815, 4.980) ( 0.02, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 13 (-18.591, 20.067, 11.603) (-18.588, 20.071, 11.630) ( 0.02, 0.02, 0.24)
178: bond ( 0.549, 0.488, 6.488) ( 0.549, 0.488, 6.515) ( 0.01, 0.01, 0.42)
178: angle (-20.628, 20.227, 0.222) (-20.625, 20.230, 0.222) ( 0.02, 0.02, 0.00)
178: torsion ( -3.898, 9.473, -0.381) ( -3.898, 9.473, -0.381) ( 0.00, 0.00, 0.00)
178: vdw ( 5.386, -10.121, 5.274) ( 5.386, -10.120, 5.274) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 14 ( -4.732, 12.031, -27.864) ( -4.729, 12.039, -27.840) ( 0.06, 0.06, 0.08)
178: bond ( 1.186, -7.219, -16.041) ( 1.186, -7.214, -16.018) ( 0.00, 0.06, 0.14)
178: angle ( 3.461, 11.430, -4.894) ( 3.464, 11.433, -4.893) ( 0.08, 0.03, 0.01)
178: torsion ( -3.441, 8.521, -4.093) ( -3.441, 8.521, -4.093) ( 0.00, 0.00, 0.00)
178: vdw ( -5.938, -0.701, -2.837) ( -5.938, -0.701, -2.837) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 15 (-13.698, -11.039, 21.550) (-13.694, -11.022, 21.564) ( 0.03, 0.15, 0.06)
178: bond ( -4.106, -16.342, 14.622) ( -4.105, -16.327, 14.634) ( 0.02, 0.09, 0.08)
178: angle ( -9.290, 14.645, 13.733) ( -9.287, 14.646, 13.736) ( 0.03, 0.01, 0.02)
178: torsion ( 4.719, -6.094, -5.475) ( 4.719, -6.094, -5.475) ( 0.00, 0.00, 0.00)
178: vdw ( -5.020, -3.247, -1.330) ( -5.020, -3.247, -1.330) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 16 ( 1.863, 81.697, 5.197) ( 1.890, 81.704, 5.198) ( 1.45, 0.01, 0.01)
178: bond (-16.753, 4.379, -1.879) (-16.726, 4.381, -1.879) ( 0.16, 0.04, 0.01)
178: angle ( 19.859, 78.705, 6.738) ( 19.860, 78.711, 6.738) ( 0.00, 0.01, 0.00)
178: torsion ( -0.066, -0.028, 0.522) ( -0.066, -0.028, 0.523) ( 0.00, 0.00, 0.02)
178: vdw ( -0.387, -0.730, -0.098) ( -0.387, -0.730, -0.098) ( 0.00, 0.00, 0.00)
178: electro ( -0.790, -0.630, -0.086) ( -0.790, -0.630, -0.086) ( 0.00, 0.00, 0.00)
178: 17 ( 16.835, 7.907, 3.018) ( 16.841, 7.936, 3.018) ( 0.03, 0.36, 0.02)
178: bond ( -0.453, 5.351, 0.238) ( -0.453, 5.379, 0.238) ( 0.01, 0.54, 0.00)
178: angle ( 16.859, 1.351, 1.571) ( 16.865, 1.351, 1.571) ( 0.03, 0.00, 0.01)
178: torsion ( -0.089, -0.042, 0.787) ( -0.089, -0.042, 0.788) ( 0.00, 0.00, 0.06)
178: vdw ( -0.202, 0.587, 0.186) ( -0.202, 0.587, 0.186) ( 0.00, 0.00, 0.00)
178: electro ( 0.721, 0.661, 0.236) ( 0.721, 0.661, 0.236) ( 0.00, 0.00, 0.00)
178: 18 (-99.292, 244.321, -59.455) (-99.240, 244.368, -59.409) ( 0.05, 0.02, 0.08)
178: bond (-148.417, 167.758, -176.834) (-148.375, 167.796, -176.797) ( 0.03, 0.02, 0.02)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kfc_61x.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kfj_yen.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kfx_mcy.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kfy_jzm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kga_lx9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kgp_4az.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3khj_c64.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3khv_4al.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ki0_g9d.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ki1_g9f.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ki2_g9g.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ki3_g9h.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ki4_g9p.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ki5_g9m.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ki6_g9l.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ki7_g9i.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kid_2bs.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kiv_aca.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kjs_dq1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kjs_nap.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kkm_gnp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kkt_0cp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kku_b95.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kkv_b99.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kl6_443.sdf
178: angle ( 42.680, 72.995, 119.661) ( 42.689, 73.003, 119.671) ( 0.02, 0.01, 0.01)
178: torsion ( 1.407, 0.167, 0.022) ( 1.407, 0.167, 0.022) ( 0.02, 0.01, 0.00)
178: vdw ( 5.038, 3.401, -2.304) ( 5.038, 3.402, -2.304) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 19 ( 96.583, -100.565, -112.965) ( 96.632, -100.532, -112.872) ( 0.05, 0.03, 0.08)
178: bond ( 89.102, -72.229, -82.360) ( 89.141, -72.204, -82.278) ( 0.04, 0.03, 0.10)
178: angle ( 6.652, -35.001, -29.477) ( 6.660, -34.996, -29.466) ( 0.12, 0.02, 0.04)
178: torsion ( -3.870, -4.736, -0.148) ( -3.869, -4.735, -0.147) ( 0.03, 0.03, 0.00)
178: vdw ( 4.700, 11.402, -0.981) ( 4.700, 11.402, -0.981) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 20 (-96.914, -186.470, -88.497) (-96.882, -186.398, -88.448) ( 0.03, 0.04, 0.06)
178: bond (-78.790, -177.103, -33.032) (-78.764, -177.044, -32.992) ( 0.03, 0.03, 0.12)
178: angle (-37.779, -5.578, -57.772) (-37.775, -5.566, -57.764) ( 0.01, 0.22, 0.01)
178: torsion ( 3.007, -1.147, -2.059) ( 3.009, -1.147, -2.058) ( 0.05, 0.02, 0.03)
178: vdw ( 16.394, -2.558, 3.543) ( 16.395, -2.558, 3.543) ( 0.00, 0.01, 0.00)
178: electro ( 0.254, -0.083, 0.823) ( 0.254, -0.083, 0.823) ( 0.00, 0.00, 0.00)
178: 21 ( 18.115, -22.004, 18.288) ( 18.119, -22.001, 18.316) ( 0.02, 0.02, 0.15)
178: bond ( 2.140, 2.802, 20.123) ( 2.140, 2.803, 20.150) ( 0.01, 0.02, 0.13)
178: angle ( 15.176, -39.573, 3.891) ( 15.179, -39.570, 3.891) ( 0.02, 0.01, 0.00)
178: torsion ( 0.307, -0.893, 0.092) ( 0.307, -0.893, 0.092) ( 0.00, 0.01, 0.00)
178: vdw ( 0.491, 15.659, -5.817) ( 0.492, 15.659, -5.817) ( 0.04, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 22 (-42.548, 36.110, 101.283) (-42.494, 36.142, 101.373) ( 0.13, 0.09, 0.09)
178: bond (-23.994, 20.120, 152.420) (-23.949, 20.145, 152.498) ( 0.19, 0.13, 0.05)
178: angle (-15.950, 11.852, -46.633) (-15.942, 11.857, -46.621) ( 0.05, 0.04, 0.03)
178: torsion ( 1.770, 2.186, -0.008) ( 1.771, 2.188, -0.008) ( 0.06, 0.09, 0.00)
178: vdw ( -4.798, 2.484, -4.355) ( -4.798, 2.484, -4.355) ( 0.00, 0.00, 0.00)
178: electro ( 0.424, -0.532, -0.141) ( 0.424, -0.532, -0.141) ( 0.00, 0.00, 0.00)
178: 23 (-43.446, 32.619, -30.428) (-43.381, 32.658, -30.357) ( 0.15, 0.12, 0.24)
178: bond (-51.035, 39.009, -46.081) (-50.979, 39.040, -46.022) ( 0.11, 0.08, 0.13)
178: angle ( 8.095, -5.547, 21.069) ( 8.103, -5.543, 21.081) ( 0.10, 0.08, 0.06)
178: torsion ( -0.540, -0.735, 0.027) ( -0.538, -0.733, 0.027) ( 0.06, 0.15, 0.00)
178: vdw ( -0.067, -0.023, -5.994) ( -0.067, -0.023, -5.994) ( 0.00, 0.00, 0.00)
178: electro ( 0.101, -0.083, 0.550) ( 0.101, -0.083, 0.550) ( 0.00, 0.00, 0.00)
178: 24 ( 43.655, -32.377, -0.397) ( 43.704, -32.347, -0.301) ( 0.11, 0.09, 3.82)
178: bond ( 53.195, -40.302, 1.077) ( 53.234, -40.280, 1.160) ( 0.07, 0.06, 7.75)
178: angle (-12.815, 9.925, 0.448) (-12.807, 9.930, 0.461) ( 0.06, 0.05, 0.56)
178: torsion ( 0.338, 0.422, 0.009) ( 0.339, 0.424, 0.009) ( 0.04, 0.09, 0.00)
178: vdw ( 3.486, -2.810, -1.722) ( 3.486, -2.810, -1.722) ( 0.00, 0.00, 0.00)
178: electro ( -0.549, 0.389, -0.208) ( -0.549, 0.389, -0.208) ( 0.00, 0.00, 0.00)
178: 25 (-32.886, 25.469, 21.497) (-32.834, 25.503, 21.587) ( 0.16, 0.13, 0.42)
178: bond (-40.084, 29.921, 66.737) (-40.040, 29.947, 66.813) ( 0.11, 0.09, 0.12)
178: angle ( 3.923, -1.226, -49.132) ( 3.931, -1.221, -49.119) ( 0.20, 0.39, 0.03)
178: torsion ( -0.183, -0.218, 0.004) ( -0.181, -0.216, 0.004) ( 0.02, 0.04, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3klp_b81.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3km4_22x.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3km8_9di.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kmc_403.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kme_z59.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kmg_538.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kmr_eqn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kmz_eqo.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ko0_tfp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3koh_oio.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3koo_24d.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kox_z98.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3koy_z97.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kpy_es2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kpz_zne.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kqm_es3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kqo_es4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kqp_es5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kqq_es6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kqr_ope.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kqs_ax7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kqt_es7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kqv_fan.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kqw_es9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kqy_es0.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kr1_vgd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kr2_et2.sdf
178: vdw ( 3.666, -3.125, 4.567) ( 3.666, -3.124, 4.567) ( 0.00, 0.00, 0.00)
178: electro ( -0.209, 0.118, -0.679) ( -0.209, 0.118, -0.679) ( 0.00, 0.00, 0.00)
178: 26 ( 19.751, -10.864, -138.067) ( 19.814, -10.825, -138.002) ( 0.32, 0.36, 0.05)
178: bond (-33.426, 30.737, -202.437) (-33.371, 30.770, -202.385) ( 0.16, 0.11, 0.03)
178: angle ( 51.930, -40.568, 58.813) ( 51.936, -40.564, 58.827) ( 0.01, 0.01, 0.02)
178: torsion ( -0.221, -0.407, -0.147) ( -0.220, -0.405, -0.147) ( 0.02, 0.06, 0.00)
178: vdw ( 1.469, -0.626, 5.704) ( 1.469, -0.626, 5.704) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 27 ( 9.878, -7.268, 34.221) ( 9.891, -7.260, 34.237) ( 0.13, 0.10, 0.04)
178: bond ( 18.852, -13.640, 19.276) ( 18.863, -13.634, 19.287) ( 0.06, 0.04, 0.06)
178: angle (-12.238, 9.361, 18.582) (-12.237, 9.362, 18.585) ( 0.01, 0.01, 0.02)
178: torsion ( 2.363, 3.195, -0.052) ( 2.363, 3.196, -0.052) ( 0.01, 0.02, 0.00)
178: vdw ( 1.457, -6.242, -3.795) ( 1.457, -6.241, -3.795) ( 0.01, 0.00, 0.00)
178: electro ( -0.556, 0.058, 0.211) ( -0.556, 0.058, 0.211) ( 0.00, 0.00, 0.00)
178: 28 (-17.475, 14.834, -2.649) (-17.462, 14.842, -2.635) ( 0.07, 0.06, 0.54)
178: bond (-13.747, 11.035, -13.443) (-13.735, 11.043, -13.432) ( 0.08, 0.07, 0.08)
178: angle ( -5.564, 4.176, 9.118) ( -5.562, 4.176, 9.121) ( 0.02, 0.02, 0.04)
178: torsion ( 0.531, 0.676, 0.013) ( 0.531, 0.676, 0.013) ( 0.02, 0.03, 0.00)
178: vdw ( 1.658, -1.338, 0.526) ( 1.658, -1.338, 0.526) ( 0.00, 0.00, 0.01)
178: electro ( -0.354, 0.285, 1.137) ( -0.354, 0.285, 1.137) ( 0.00, 0.00, 0.00)
178: 29 (-40.695, 27.606, 93.442) (-40.693, 27.608, 93.464) ( 0.01, 0.01, 0.02)
178: bond ( -7.021, 2.002, 89.351) ( -7.022, 2.002, 89.373) ( 0.00, 0.01, 0.02)
178: angle (-45.674, 35.582, -4.385) (-45.672, 35.584, -4.385) ( 0.00, 0.00, 0.00)
178: torsion ( 1.551, 2.029, 0.076) ( 1.551, 2.029, 0.076) ( 0.01, 0.01, 0.00)
178: vdw ( 10.450, -12.007, 8.400) ( 10.450, -12.007, 8.400) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 30 ( -0.829, -1.200, 15.993) ( -0.825, -1.197, 16.022) ( 0.36, 0.23, 0.18)
178: bond ( -2.181, 1.471, 19.357) ( -2.181, 1.472, 19.386) ( 0.02, 0.02, 0.15)
178: angle ( 1.519, -1.155, 0.259) ( 1.522, -1.153, 0.259) ( 0.23, 0.17, 0.00)
178: torsion ( -0.839, -1.115, -0.010) ( -0.839, -1.115, -0.010) ( 0.02, 0.04, 0.00)
178: vdw ( 0.546, -0.339, -2.337) ( 0.546, -0.339, -2.337) ( 0.00, 0.00, 0.00)
178: electro ( 0.126, -0.061, -1.275) ( 0.126, -0.061, -1.275) ( 0.00, 0.00, 0.00)
178: 31 (-11.407, 8.124, 5.758) (-11.390, 8.134, 5.767) ( 0.15, 0.12, 0.16)
178: bond (-13.844, 10.469, 7.022) (-13.828, 10.478, 7.026) ( 0.11, 0.09, 0.06)
178: angle ( 0.011, -0.028, 0.060) ( 0.012, -0.028, 0.065) ( 0.00, 0.00, 0.03)
178: torsion ( -0.265, -0.344, -0.009) ( -0.264, -0.343, -0.009) ( 0.01, 0.02, 0.00)
178: vdw ( 1.683, -1.247, -1.020) ( 1.683, -1.247, -1.020) ( 0.00, 0.00, 0.01)
178: electro ( 1.008, -0.726, -0.295) ( 1.008, -0.726, -0.295) ( 0.00, 0.00, 0.00)
178: 32 (-52.345, -67.440, -40.041) (-52.327, -67.403, -40.025) ( 0.03, 0.06, 0.04)
178: bond (-50.873, -72.955, -43.899) (-50.855, -72.919, -43.886) ( 0.03, 0.05, 0.03)
178: angle ( -1.963, 5.893, -7.524) ( -1.963, 5.895, -7.521) ( 0.00, 0.03, 0.04)
178: torsion ( -4.234, 1.481, 2.446) ( -4.234, 1.481, 2.446) ( 0.01, 0.00, 0.00)
178: vdw ( 4.991, -2.441, 9.032) ( 4.992, -2.441, 9.032) ( 0.00, 0.00, 0.00)
178: electro ( -0.266, 0.581, -0.096) ( -0.266, 0.581, -0.096) ( 0.00, 0.00, 0.00)
178: 33 ( 60.735, -72.826, 144.796) ( 60.747, -72.793, 144.826) ( 0.02, 0.05, 0.02)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3krj_krj.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3krl_krl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3krq_3tr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kry_3kr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ksl_szh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ksq_z96.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ksw_vnf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kt0_emn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kv2_nnh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kvi_fah.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kvj_1x5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kvk_6x1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kvl_7z5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kvm_951.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kvv_r2b.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kvw_irb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kvx_fmy.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kvz_env.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kw1_enw.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kw4_tic.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kwf_b1q.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kwj_23q.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kwm_3gr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kwn_23z.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kwy_t9t.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kx1_kx1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kx3_140.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kxg_k6x.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kxh_k66.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kxm_k74.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kxn_k8x.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kxo_kxo.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kxz_925.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kyt_hc2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kzk_oln.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kzn_aor.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l08_zig.sdf
178: bond (101.827, -37.869, 196.831) (101.834, -37.846, 196.857) ( 0.01, 0.06, 0.01)
178: angle (-36.650, -45.180, -53.604) (-36.647, -45.170, -53.601) ( 0.01, 0.02, 0.00)
178: torsion ( -7.700, 2.459, 5.024) ( -7.698, 2.459, 5.024) ( 0.02, 0.01, 0.01)
178: vdw ( 3.258, 7.764, -3.454) ( 3.258, 7.764, -3.454) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 34 ( 10.585, 0.388, 17.616) ( 10.635, 0.436, 17.664) ( 0.47, 1.87, 0.28)
178: bond ( -0.500, -12.373, 9.898) ( -0.463, -12.338, 9.934) ( 1.85, 0.29, 0.36)
178: angle ( 9.648, 15.499, 18.299) ( 9.659, 15.512, 18.311) ( 0.12, 0.08, 0.07)
178: torsion ( 4.643, -2.560, -5.629) ( 4.644, -2.560, -5.628) ( 0.02, 0.00, 0.01)
178: vdw ( -3.206, -0.178, -4.952) ( -3.206, -0.178, -4.952) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 35 (-15.954, -1.580, -30.115) (-15.945, -1.577, -30.093) ( 0.06, 0.20, 0.07)
178: bond (-16.793, -0.896, -30.319) (-16.787, -0.897, -30.298) ( 0.04, 0.01, 0.07)
178: angle ( 1.413, -0.380, -0.775) ( 1.417, -0.376, -0.774) ( 0.22, 0.12, 0.08)
178: torsion ( -0.703, 0.187, 0.384) ( -0.703, 0.187, 0.384) ( 0.01, 0.00, 0.00)
178: vdw ( 0.129, -0.491, 0.595) ( 0.129, -0.491, 0.595) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 36 ( 3.892, 26.603, 30.203) ( 3.901, 26.617, 30.215) ( 0.24, 0.05, 0.04)
178: bond (-14.715, 20.399, 18.854) (-14.709, 20.410, 18.864) ( 0.04, 0.06, 0.05)
178: angle ( 19.840, 2.318, 12.960) ( 19.843, 2.320, 12.962) ( 0.02, 0.08, 0.02)
178: torsion ( 1.928, 0.401, 1.070) ( 1.929, 0.401, 1.070) ( 0.01, 0.00, 0.01)
178: vdw ( -3.162, 3.486, -2.682) ( -3.162, 3.486, -2.682) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 37 ( 35.452, 17.308, 10.249) ( 35.477, 17.313, 10.254) ( 0.07, 0.03, 0.05)
178: bond ( 32.455, 9.782, -5.786) ( 32.479, 9.784, -5.785) ( 0.08, 0.02, 0.01)
178: angle ( 2.700, 4.121, 22.134) ( 2.701, 4.125, 22.137) ( 0.01, 0.08, 0.02)
178: torsion ( 0.010, 0.083, 0.194) ( 0.010, 0.083, 0.194) ( 0.00, 0.00, 0.00)
178: vdw ( 0.287, 3.322, -6.292) ( 0.287, 3.322, -6.292) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: ok 26 # gradients
178: ok 27 # energy
178:
178: V A L I D A T E G R A D I E N T S
178:
178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
178: ----------------------------------------------------------------------------------------
178: 1 (230.770, 15.548, 47.534) (230.842, 15.637, 47.545) ( 0.03, 0.58, 0.02)
178: bond (121.169, 86.026, 47.443) (121.228, 86.103, 47.449) ( 0.05, 0.09, 0.01)
178: angle (114.073, -75.278, 10.957) (114.085, -75.265, 10.959) ( 0.01, 0.02, 0.02)
178: torsion ( 2.315, 2.076, -10.103) ( 2.315, 2.076, -10.100) ( 0.00, 0.01, 0.02)
178: vdw ( -6.787, 2.723, -0.763) ( -6.787, 2.723, -0.763) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 2 ( 31.074, -55.193, 28.644) ( 31.177, -55.120, 28.657) ( 0.33, 0.13, 0.05)
178: bond (105.357, -149.034, -5.246) (105.440, -148.979, -5.239) ( 0.08, 0.04, 0.14)
178: angle (-80.367, 107.149, -3.347) (-80.347, 107.165, -3.343) ( 0.02, 0.02, 0.11)
178: torsion ( 9.368, -1.776, 23.908) ( 9.368, -1.776, 23.910) ( 0.00, 0.00, 0.01)
178: vdw ( -3.283, -11.531, 13.329) ( -3.283, -11.531, 13.329) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 3 (-236.753, -106.456, -95.205) (-236.677, -106.370, -95.193) ( 0.03, 0.08, 0.01)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l0e_g58.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l0f_cyc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l0j_hc9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l0k_6au.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l0l_hc3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l0n_s5p.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l0t_z94.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l0v_724.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l13_jzw.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l16_jzx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l17_jzy.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l1b_635.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l1m_hqi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l1s_z92.sdf
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61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l30_dbw.sdf
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178: bond (-177.229, -86.227, -64.766) (-177.165, -86.154, -64.759) ( 0.04, 0.08, 0.01)
178: angle (-70.025, -29.241, -13.562) (-70.013, -29.228, -13.560) ( 0.02, 0.04, 0.02)
178: torsion ( 4.874, 3.954, -19.458) ( 4.874, 3.954, -19.456) ( 0.00, 0.00, 0.01)
178: vdw ( 5.628, 5.057, 2.581) ( 5.628, 5.057, 2.581) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 4 (-126.999, -160.981, -84.433) (-126.935, -160.889, -84.419) ( 0.05, 0.06, 0.02)
178: bond (-234.447, 24.970, -55.738) (-234.396, 25.050, -55.729) ( 0.02, 0.32, 0.02)
178: angle ( 99.611, -183.568, -21.468) ( 99.624, -183.556, -21.465) ( 0.01, 0.01, 0.01)
178: torsion ( 1.884, 1.751, -6.942) ( 1.884, 1.751, -6.941) ( 0.01, 0.01, 0.03)
178: vdw ( 5.953, -4.134, -0.285) ( 5.953, -4.134, -0.285) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 5 (-22.500, 327.225, 82.973) (-22.421, 327.266, 82.984) ( 0.35, 0.01, 0.01)
178: bond ( 38.244, 121.228, 41.806) ( 38.319, 121.256, 41.813) ( 0.20, 0.02, 0.02)
178: angle (-54.031, 208.040, 36.291) (-54.027, 208.053, 36.292) ( 0.01, 0.01, 0.00)
178: torsion ( -1.949, -1.946, 7.573) ( -1.949, -1.946, 7.574) ( 0.00, 0.01, 0.02)
178: vdw ( -4.764, -0.097, -2.696) ( -4.764, -0.097, -2.696) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 6 ( 32.880, -339.346, -69.860) ( 32.955, -339.260, -69.851) ( 0.23, 0.03, 0.01)
178: bond ( 86.762, -175.637, -21.392) ( 86.824, -175.563, -21.387) ( 0.07, 0.04, 0.02)
178: angle (-51.939, -157.049, -49.092) (-51.926, -157.038, -49.090) ( 0.03, 0.01, 0.00)
178: torsion ( -0.579, -0.614, 2.947) ( -0.579, -0.614, 2.949) ( 0.01, 0.01, 0.08)
178: vdw ( -0.865, -6.374, -2.432) ( -0.865, -6.374, -2.432) ( 0.02, 0.00, 0.00)
178: electro ( -0.499, 0.329, 0.109) ( -0.499, 0.329, 0.109) ( 0.00, 0.00, 0.00)
178: 7 (133.858, 88.163, -4.538) (133.901, 88.209, -4.499) ( 0.03, 0.05, 0.86)
178: bond (120.107, -51.316, -45.582) (120.140, -51.282, -45.553) ( 0.03, 0.07, 0.06)
178: angle ( 14.796, 145.842, 41.461) ( 14.806, 145.853, 41.471) ( 0.07, 0.01, 0.02)
178: torsion ( -0.612, -0.558, 2.434) ( -0.612, -0.558, 2.435) ( 0.00, 0.00, 0.01)
178: vdw ( -0.433, -5.805, -2.852) ( -0.433, -5.804, -2.852) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 8 ( -8.961, 88.814, 12.903) ( -8.949, 88.851, 12.924) ( 0.13, 0.04, 0.16)
178: bond (-20.203, 101.675, 18.600) (-20.201, 101.710, 18.616) ( 0.01, 0.04, 0.09)
178: angle ( 38.037, -13.083, 7.156) ( 38.047, -13.081, 7.160) ( 0.03, 0.01, 0.06)
178: torsion (-21.767, -2.156, -9.606) (-21.768, -2.156, -9.606) ( 0.00, 0.00, 0.00)
178: vdw ( -5.028, 2.378, -3.247) ( -5.027, 2.378, -3.247) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 9 ( -1.781, 27.438, 6.210) ( -1.735, 27.485, 6.259) ( 2.59, 0.17, 0.79)
178: bond ( -2.842, -29.193, 13.720) ( -2.805, -29.158, 13.757) ( 1.28, 0.12, 0.27)
178: angle ( -6.775, 56.706, -9.037) ( -6.765, 56.718, -9.025) ( 0.15, 0.02, 0.13)
178: torsion ( 8.642, -0.633, 2.133) ( 8.642, -0.634, 2.133) ( 0.01, 0.02, 0.01)
178: vdw ( -0.806, 0.558, -0.606) ( -0.806, 0.558, -0.606) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 10 (121.026, 97.357, 77.519) (121.076, 97.405, 77.566) ( 0.04, 0.05, 0.06)
178: bond ( 55.916, 58.881, 22.131) ( 55.952, 58.916, 22.168) ( 0.06, 0.06, 0.17)
178: angle ( 65.497, 37.697, 49.927) ( 65.510, 37.710, 49.937) ( 0.02, 0.04, 0.02)
178: torsion ( -1.399, -1.243, 5.820) ( -1.399, -1.243, 5.820) ( 0.00, 0.00, 0.01)
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61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l54_lxx.sdf
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61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l7g_m44.sdf
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178: vdw ( 1.013, 2.022, -0.358) ( 1.013, 2.022, -0.358) ( 0.01, 0.01, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 11 (-178.441, 56.536, -12.123) (-178.391, 56.584, -12.076) ( 0.03, 0.09, 0.39)
178: bond (-113.413, 39.694, -12.800) (-113.376, 39.729, -12.764) ( 0.03, 0.09, 0.28)
178: angle (-63.583, 15.799, 0.304) (-63.571, 15.813, 0.315) ( 0.02, 0.08, 0.31)
178: torsion ( -0.164, -0.169, 0.725) ( -0.164, -0.169, 0.726) ( 0.00, 0.00, 0.03)
178: vdw ( -1.281, 1.211, -0.352) ( -1.281, 1.211, -0.352) ( 0.00, 0.01, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 12 (-309.585, 168.570, -61.479) (-309.474, 168.656, -61.471) ( 0.04, 0.05, 0.01)
178: bond (-261.125, 204.404, -58.888) (-261.025, 204.475, -58.884) ( 0.04, 0.03, 0.01)
178: angle (-44.453, -44.369, -0.417) (-44.442, -44.354, -0.417) ( 0.03, 0.03, 0.01)
178: torsion ( 0.061, -0.086, -0.605) ( 0.061, -0.086, -0.601) ( 0.00, 0.00, 0.25)
178: vdw ( -4.068, 8.620, -1.569) ( -4.068, 8.620, -1.569) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 13 ( 43.845, -102.204, 20.477) ( 43.934, -102.124, 20.483) ( 0.20, 0.08, 0.03)
178: bond (117.722, -98.093, 27.700) (117.798, -98.025, 27.703) ( 0.06, 0.07, 0.01)
178: angle (-74.835, -7.801, -6.628) (-74.822, -7.789, -6.628) ( 0.02, 0.15, 0.00)
178: torsion ( 0.024, -0.039, -0.234) ( 0.024, -0.039, -0.230) ( 0.00, 0.00, 0.08)
178: vdw ( 2.133, 2.565, -0.133) ( 2.133, 2.565, -0.133) ( 0.00, 0.00, 0.00)
178: electro ( -1.199, 1.164, -0.229) ( -1.199, 1.164, -0.229) ( 0.00, 0.00, 0.00)
178: 14 (-36.109, -48.858, 3.417) (-36.039, -48.759, 3.424) ( 0.20, 0.20, 0.21)
178: bond (-115.278, -76.367, -0.800) (-115.221, -76.279, -0.797) ( 0.05, 0.11, 0.30)
178: angle ( 71.512, 27.575, 3.506) ( 71.525, 27.586, 3.506) ( 0.02, 0.04, 0.01)
178: torsion ( 0.015, -0.022, -0.148) ( 0.015, -0.022, -0.145) ( 0.00, 0.00, 0.05)
178: vdw ( 8.156, -0.533, 0.952) ( 8.157, -0.533, 0.952) ( 0.00, 0.00, 0.00)
178: electro ( -0.515, 0.489, -0.092) ( -0.515, 0.489, -0.092) ( 0.00, 0.00, 0.00)
178: 15 ( 33.113, 48.660, -4.041) ( 33.209, 48.734, -4.035) ( 0.29, 0.15, 0.17)
178: bond ( 31.105, 131.273, -16.544) ( 31.189, 131.334, -16.541) ( 0.27, 0.05, 0.02)
178: angle ( -1.857, -74.929, 11.143) ( -1.845, -74.917, 11.143) ( 0.64, 0.02, 0.00)
178: torsion ( 0.027, -0.039, -0.263) ( 0.027, -0.039, -0.260) ( 0.00, 0.00, 0.08)
178: vdw ( 3.027, -7.745, 1.526) ( 3.027, -7.745, 1.526) ( 0.00, 0.00, 0.00)
178: electro ( 0.811, 0.101, 0.097) ( 0.811, 0.101, 0.097) ( 0.00, 0.00, 0.00)
178: 16 (121.317, -1.933, 14.143) (121.404, -1.852, 14.149) ( 0.07, 4.20, 0.04)
178: bond (133.239, -68.848, 24.454) (133.314, -68.779, 24.457) ( 0.06, 0.10, 0.01)
178: angle (-10.468, 68.924, -10.394) (-10.456, 68.937, -10.394) ( 0.12, 0.02, 0.00)
178: torsion ( 0.005, -0.025, -0.143) ( 0.005, -0.024, -0.140) ( 0.00, 0.00, 0.05)
178: vdw ( -2.434, -2.403, 0.153) ( -2.434, -2.403, 0.153) ( 0.00, 0.00, 0.00)
178: electro ( 0.975, 0.417, 0.073) ( 0.975, 0.417, 0.073) ( 0.00, 0.00, 0.00)
178: 17 (-325.590, 298.031, -75.555) (-325.500, 298.136, -75.547) ( 0.03, 0.04, 0.01)
178: bond (-371.855, 211.563, -66.837) (-371.779, 211.658, -66.833) ( 0.02, 0.04, 0.01)
178: angle ( 55.346, 85.009, -7.558) ( 55.360, 85.020, -7.558) ( 0.03, 0.01, 0.00)
178: torsion ( 0.036, -0.026, -0.174) ( 0.037, -0.026, -0.170) ( 0.00, 0.00, 0.06)
178: vdw ( -9.118, 1.484, -0.986) ( -9.118, 1.484, -0.986) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
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61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lc3_iyx.sdf
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178: 18 (164.570, -216.301, 59.167) (164.657, -216.222, 59.174) ( 0.05, 0.04, 0.01)
178: bond (138.178, -139.130, 38.931) (138.251, -139.065, 38.934) ( 0.05, 0.05, 0.01)
178: angle ( 25.727, -77.475, 12.790) ( 25.740, -77.460, 12.791) ( 0.05, 0.02, 0.00)
178: torsion ( -0.695, 0.990, 6.900) ( -0.695, 0.990, 6.903) ( 0.00, 0.01, 0.04)
178: vdw ( 2.153, -5.046, 0.612) ( 2.153, -5.046, 0.612) ( 0.00, 0.00, 0.00)
178: electro ( -0.792, 4.359, -0.065) ( -0.792, 4.359, -0.065) ( 0.00, 0.00, 0.00)
178: 19 (-965.766, 2663.086, -575.860) (-965.690, 2663.170, -575.850) ( 0.01, 0.00, 0.00)
178: bond (-1418.917, 2382.703, -443.048) (-1418.856, 2382.777, -443.040) ( 0.00, 0.00, 0.00)
178: angle (447.095, 281.029, -129.732) (447.109, 281.038, -129.733) ( 0.00, 0.00, 0.00)
178: torsion ( 0.024, 0.039, 0.308) ( 0.024, 0.039, 0.309) ( 0.00, 0.00, 0.05)
178: vdw ( 6.033, -0.685, -3.387) ( 6.033, -0.685, -3.387) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 20 (114.232, -437.606, 83.440) (114.289, -437.539, 83.444) ( 0.05, 0.02, 0.00)
178: bond (358.499, -354.381, 86.813) (358.545, -354.320, 86.816) ( 0.01, 0.02, 0.00)
178: angle (-245.243, -83.323, -1.702) (-245.232, -83.318, -1.702) ( 0.00, 0.01, 0.01)
178: torsion ( 0.110, -0.237, -1.547) ( 0.110, -0.237, -1.546) ( 0.00, 0.00, 0.07)
178: vdw ( 0.866, 0.335, -0.124) ( 0.866, 0.335, -0.124) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 21 (1412.002, -2219.798, 590.177) (1412.038, -2219.762, 590.203) ( 0.00, 0.00, 0.00)
178: bond (1625.070, -1930.637, 478.096) (1625.097, -1930.605, 478.116) ( 0.00, 0.00, 0.00)
178: angle (-197.172, -290.361, 113.648) (-197.163, -290.357, 113.653) ( 0.00, 0.00, 0.00)
178: torsion ( 0.078, -0.157, -1.123) ( 0.078, -0.157, -1.123) ( 0.00, 0.00, 0.02)
178: vdw (-21.130, 1.015, -0.657) (-21.129, 1.015, -0.657) ( 0.00, 0.00, 0.00)
178: electro ( 5.156, 0.342, 0.213) ( 5.156, 0.342, 0.213) ( 0.00, 0.00, 0.00)
178: 22 (-366.659, -78.515, -15.951) (-366.643, -78.496, -15.948) ( 0.00, 0.02, 0.02)
178: bond (-171.955, -219.996, -39.220) (-171.945, -219.980, -39.219) ( 0.01, 0.01, 0.00)
178: angle (-23.182, 13.743, 24.534) (-23.181, 13.744, 24.536) ( 0.01, 0.01, 0.01)
178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: vdw (-160.520, 122.573, -1.512) (-160.516, 122.575, -1.512) ( 0.00, 0.00, 0.03)
178: electro (-11.002, 5.165, 0.246) (-11.002, 5.165, 0.246) ( 0.00, 0.00, 0.00)
178: 23 (-22.584, 54.833, 6.425) (-22.566, 54.848, 6.428) ( 0.08, 0.03, 0.05)
178: bond ( 15.086, 13.833, 6.673) ( 15.101, 13.845, 6.676) ( 0.09, 0.09, 0.04)
178: angle (-45.622, 49.256, 1.036) (-45.620, 49.258, 1.036) ( 0.01, 0.01, 0.01)
178: torsion ( 0.047, 0.044, -0.198) ( 0.047, 0.044, -0.198) ( 0.00, 0.00, 0.01)
178: vdw ( 7.493, -8.141, -1.046) ( 7.493, -8.141, -1.046) ( 0.00, 0.00, 0.00)
178: electro ( 0.412, -0.158, -0.040) ( 0.412, -0.158, -0.040) ( 0.00, 0.00, 0.00)
178: 24 (-16.608, -19.937, -12.909) (-16.604, -19.911, -12.905) ( 0.02, 0.13, 0.03)
178: bond ( -3.330, -18.505, 2.198) ( -3.329, -18.479, 2.198) ( 0.02, 0.14, 0.01)
178: angle (-13.113, -0.092, -20.627) (-13.110, -0.092, -20.624) ( 0.02, 0.00, 0.02)
178: torsion ( 0.001, -0.003, -0.022) ( 0.001, -0.003, -0.022) ( 0.00, 0.00, 0.00)
178: vdw ( -0.167, -1.338, 5.543) ( -0.167, -1.338, 5.543) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 25 ( 11.683, 5.989, 18.013) ( 11.692, 5.996, 18.033) ( 0.07, 0.12, 0.11)
178: bond ( 19.057, 11.460, 31.582) ( 19.064, 11.462, 31.601) ( 0.03, 0.02, 0.06)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lik_eeg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lil_eea.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lin_e13.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3liq_e14.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lit_e15.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3liv_e16.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3liw_rup.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lix_e17.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lj2_iza.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lj3_wye.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ljg_eef.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ljr_ggc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ljz_la3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lk1_emc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lk1_jke.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lk9_tff.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lka_m4s.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lkh_lt6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ll5_ip8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lm0_ebd.sdf
178: angle (-13.425, 45.799, -8.517) (-13.423, 45.803, -8.516) ( 0.02, 0.01, 0.01)
178: torsion ( -0.014, -0.022, 0.017) ( -0.014, -0.022, 0.017) ( 0.00, 0.00, 0.00)
178: vdw ( 6.066, -51.248, -5.069) ( 6.066, -51.246, -5.069) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 26 ( 0.724, -29.231, -9.886) ( 0.729, -29.220, -9.867) ( 0.37, 0.04, 0.20)
178: bond ( 4.372, -9.327, -14.621) ( 4.374, -9.320, -14.603) ( 0.04, 0.08, 0.13)
178: angle ( -0.345, -31.995, 20.315) ( -0.342, -31.992, 20.316) ( 0.13, 0.01, 0.00)
178: torsion ( -6.009, 0.002, -1.801) ( -6.009, 0.002, -1.801) ( 0.00, 0.00, 0.00)
178: vdw ( 2.706, 12.090, -13.779) ( 2.706, 12.090, -13.778) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 27 (-25.773, 20.839, -2.648) (-25.754, 20.850, -2.643) ( 0.07, 0.06, 0.18)
178: bond (-26.324, 19.256, -7.192) (-26.307, 19.266, -7.191) ( 0.07, 0.05, 0.02)
178: angle ( -1.773, -2.324, 0.259) ( -1.772, -2.322, 0.263) ( 0.07, 0.11, 0.09)
178: torsion ( 2.286, 4.628, 4.034) ( 2.286, 4.628, 4.034) ( 0.00, 0.00, 0.00)
178: vdw ( 0.038, -0.721, 0.252) ( 0.038, -0.721, 0.252) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 28 ( 31.717, 10.764, 4.950) ( 31.735, 10.776, 4.955) ( 0.06, 0.11, 0.10)
178: bond ( 24.691, 19.128, 8.139) ( 24.707, 19.138, 8.140) ( 0.07, 0.05, 0.02)
178: angle ( 4.802, -5.862, -0.807) ( 4.803, -5.860, -0.803) ( 0.04, 0.04, 0.26)
178: torsion ( 3.079, -3.340, -1.493) ( 3.079, -3.340, -1.494) ( 0.00, 0.00, 0.00)
178: vdw ( -0.855, 0.838, -0.889) ( -0.855, 0.838, -0.889) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 29 ( 17.273, -9.621, 3.628) ( 17.287, -9.611, 3.639) ( 0.08, 0.11, 0.30)
178: bond ( 27.772, -19.828, 22.921) ( 27.785, -19.821, 22.930) ( 0.05, 0.03, 0.04)
178: angle ( -7.655, -43.113, -27.996) ( -7.653, -43.111, -27.993) ( 0.03, 0.01, 0.01)
178: torsion ( -0.003, 0.001, 0.005) ( -0.003, 0.001, 0.005) ( 0.00, 0.00, 0.00)
178: vdw ( -2.841, 53.319, 8.698) ( -2.841, 53.320, 8.698) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 30 ( 8.872, 4.980, -31.183) ( 8.880, 4.987, -31.164) ( 0.10, 0.15, 0.06)
178: bond ( 14.300, 12.483, -24.570) ( 14.306, 12.488, -24.553) ( 0.04, 0.04, 0.07)
178: angle ( -5.491, -6.853, -6.683) ( -5.488, -6.850, -6.681) ( 0.05, 0.05, 0.02)
178: torsion ( -0.006, 0.007, 0.000) ( -0.006, 0.007, 0.000) ( 0.00, 0.00, 0.00)
178: vdw ( 0.068, -0.657, 0.070) ( 0.068, -0.657, 0.070) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 31 (-38.803, 21.558, -3.759) (-38.796, 21.575, -3.747) ( 0.02, 0.08, 0.31)
178: bond ( -9.767, 20.602, 16.092) ( -9.764, 20.617, 16.101) ( 0.03, 0.07, 0.06)
178: angle (-39.187, 1.263, -25.384) (-39.183, 1.265, -25.382) ( 0.01, 0.14, 0.01)
178: torsion ( 0.002, -0.008, 0.011) ( 0.002, -0.008, 0.011) ( 0.00, 0.00, 0.00)
178: vdw ( 10.149, -0.299, 5.522) ( 10.150, -0.299, 5.522) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 32 ( -1.413, -33.007, -7.791) ( -1.399, -32.990, -7.786) ( 0.98, 0.05, 0.06)
178: bond (-17.356, -19.718, -3.615) (-17.344, -19.703, -3.614) ( 0.07, 0.08, 0.01)
178: angle ( 25.951, -21.946, -4.917) ( 25.953, -21.945, -4.913) ( 0.01, 0.01, 0.08)
178: torsion ( 0.013, 0.004, -0.083) ( 0.013, 0.004, -0.083) ( 0.00, 0.00, 0.00)
178: vdw (-10.021, 8.654, 0.824) (-10.021, 8.654, 0.824) ( 0.00, 0.00, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lm1_lec.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lmp_cek.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lmx_dhb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ln0_52b.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lp0_lp7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lp1_lp8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lp2_lp9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lpb_nvb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lpf_z77.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lpg_z78.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lpt_723.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lpu_976.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lpu_p03.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lq5_slq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lq8_88z.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lqs_psz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ls8_ajz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lsw_4mp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lt5_blq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ltn_pdq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lu6_imx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lu7_ipx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lu8_iqx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lvp_pdr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lvv_lbp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lw0_ccx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lxg_z73.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lxk_mi1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ly2_z72.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lyi_ocs.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lz6_a0d.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lzb_iti.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m02_2cf.sdf
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 33 ( 14.342, 25.091, 24.049) ( 14.347, 25.101, 24.069) ( 0.04, 0.04, 0.08)
178: bond ( -8.159, 14.049, 22.197) ( -8.157, 14.056, 22.215) ( 0.03, 0.05, 0.08)
178: angle ( 25.372, 11.763, 1.871) ( 25.375, 11.766, 1.872) ( 0.01, 0.03, 0.07)
178: torsion ( -0.032, -0.072, 0.034) ( -0.032, -0.072, 0.034) ( 0.00, 0.00, 0.00)
178: vdw ( -2.839, -0.649, -0.052) ( -2.839, -0.649, -0.052) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 34 ( 14.982, 24.879, -21.566) ( 14.985, 24.891, -21.547) ( 0.02, 0.05, 0.09)
178: bond ( -1.186, 18.722, -25.133) ( -1.186, 18.732, -25.115) ( 0.01, 0.05, 0.07)
178: angle ( 16.567, 6.266, 3.891) ( 16.570, 6.268, 3.893) ( 0.02, 0.04, 0.04)
178: torsion ( 0.018, 0.066, 0.048) ( 0.018, 0.066, 0.048) ( 0.00, 0.00, 0.00)
178: vdw ( -0.417, -0.174, -0.372) ( -0.417, -0.174, -0.372) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 35 ( 4.828, 0.430, 0.212) ( 4.842, 0.451, 0.213) ( 0.29, 0.89, 0.02)
178: bond ( 1.611, 2.181, -0.163) ( 1.621, 2.200, -0.162) ( 0.63, 0.86, 0.00)
178: angle ( 3.124, -2.253, 0.734) ( 3.127, -2.251, 0.734) ( 0.12, 0.08, 0.00)
178: torsion ( 0.021, -0.030, -0.197) ( 0.021, -0.030, -0.196) ( 0.00, 0.00, 0.02)
178: vdw ( -0.881, 1.566, -0.324) ( -0.881, 1.566, -0.324) ( 0.00, 0.00, 0.00)
178: electro ( 0.953, -1.035, 0.162) ( 0.953, -1.035, 0.162) ( 0.00, 0.00, 0.00)
178: 36 (-38.521, 8.137, -5.650) (-38.493, 8.143, -5.648) ( 0.07, 0.08, 0.03)
178: bond (-41.790, 5.311, -5.340) (-41.762, 5.312, -5.339) ( 0.07, 0.01, 0.01)
178: angle ( 0.354, 2.444, -0.335) ( 0.354, 2.449, -0.335) ( 0.00, 0.22, 0.00)
178: torsion ( 0.022, -0.032, -0.207) ( 0.022, -0.032, -0.206) ( 0.00, 0.00, 0.01)
178: vdw ( 2.141, 0.498, 0.160) ( 2.141, 0.498, 0.160) ( 0.00, 0.01, 0.00)
178: electro ( 0.751, -0.084, 0.071) ( 0.751, -0.084, 0.071) ( 0.00, 0.00, 0.00)
178: 37 (-21.113, 33.562, -7.402) (-21.104, 33.587, -7.401) ( 0.05, 0.07, 0.03)
178: bond (-17.334, 38.426, -7.733) (-17.329, 38.450, -7.732) ( 0.03, 0.06, 0.01)
178: angle ( -3.889, -1.784, -0.159) ( -3.885, -1.783, -0.159) ( 0.12, 0.05, 0.00)
178: torsion ( -0.003, 0.004, 0.027) ( -0.003, 0.004, 0.028) ( 0.00, 0.00, 0.00)
178: vdw ( 0.176, -2.175, 0.348) ( 0.176, -2.175, 0.348) ( 0.00, 0.00, 0.00)
178: electro ( -0.062, -0.910, 0.114) ( -0.062, -0.910, 0.114) ( 0.00, 0.00, 0.00)
178: 38 ( -5.431, -0.451, 0.024) ( -5.417, -0.431, 0.025) ( 0.26, 0.91, 0.00)
178: bond ( -1.879, -2.467, 0.180) ( -1.868, -2.448, 0.180) ( 0.57, 0.74, 0.00)
178: angle ( -0.324, 0.244, 0.014) ( -0.321, 0.246, 0.014) ( 0.11, 0.05, 0.00)
178: torsion ( -0.045, 0.066, 0.437) ( -0.045, 0.066, 0.437) ( 0.00, 0.00, 0.03)
178: vdw ( -1.909, 0.542, -0.273) ( -1.909, 0.542, -0.273) ( 0.00, 0.00, 0.00)
178: electro ( -1.274, 1.163, -0.334) ( -1.274, 1.163, -0.334) ( 0.00, 0.00, 0.00)
178: 39 (204.595, -232.813, 17.423) (204.607, -232.783, 17.424) ( 0.01, 0.01, 0.00)
178: bond (-25.243, -90.642, 9.182) (-25.240, -90.615, 9.182) ( 0.01, 0.03, 0.01)
178: angle ( 46.593, -12.125, 8.430) ( 46.598, -12.125, 8.430) ( 0.01, 0.00, 0.00)
178: torsion ( 0.323, -0.400, -3.056) ( 0.323, -0.400, -3.055) ( 0.00, 0.00, 0.02)
178: vdw (176.635, -118.304, 3.193) (176.640, -118.302, 3.193) ( 0.00, 0.00, 0.02)
178: electro ( 6.286, -11.341, -0.326) ( 6.286, -11.341, -0.326) ( 0.00, 0.00, 0.00)
178: ok 28 # gradients
178: ok 29 # energy
178:
178: V A L I D A T E G R A D I E N T S
178:
178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m08_rar.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m0w_p77.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m11_aki.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m1o_cjz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m1s_dw1.sdf
61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 12 N
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m1z_bmp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m2j_f5m.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m2n_j74.sdf
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178: ----------------------------------------------------------------------------------------
178: 1 (-483.685, -788.434, -25.900) (-483.635, -788.379, -25.858) ( 0.01, 0.01, 0.16)
178: bond (-123.483, -133.688, 12.161) (-123.445, -133.645, 12.191) ( 0.03, 0.03, 0.25)
178: angle (-359.908, -649.896, -38.074) (-359.897, -649.884, -38.062) ( 0.00, 0.00, 0.03)
178: torsion ( 2.101, -1.457, 2.833) ( 2.101, -1.457, 2.833) ( 0.02, 0.02, 0.02)
178: vdw ( -2.395, -3.392, -2.820) ( -2.395, -3.392, -2.820) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 2 (-150.289, 75.914, 142.318) (-150.239, 75.954, 142.365) ( 0.03, 0.05, 0.03)
178: bond ( 9.834, 50.544, -146.894) ( 9.875, 50.571, -146.855) ( 0.41, 0.05, 0.03)
178: angle (-153.746, 27.483, 293.328) (-153.736, 27.495, 293.336) ( 0.01, 0.04, 0.00)
178: torsion ( -6.223, -2.600, -3.652) ( -6.222, -2.599, -3.651) ( 0.01, 0.03, 0.02)
178: vdw ( -0.155, 0.487, -0.464) ( -0.155, 0.487, -0.464) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 3 (118.446, 171.114, -465.743) (118.500, 171.156, -465.699) ( 0.04, 0.02, 0.01)
178: bond (-19.118, 50.713, -154.500) (-19.073, 50.747, -154.471) ( 0.24, 0.07, 0.02)
178: angle (137.091, 91.897, -324.372) (137.099, 91.904, -324.357) ( 0.01, 0.01, 0.00)
178: torsion ( -0.601, 28.940, 16.482) ( -0.601, 28.940, 16.483) ( 0.00, 0.00, 0.00)
178: vdw ( 1.074, -0.436, -3.354) ( 1.074, -0.436, -3.354) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 4 (-86.609, 439.014, 711.149) (-86.565, 439.062, 711.205) ( 0.05, 0.01, 0.01)
178: bond (-32.932, 73.361, 171.694) (-32.901, 73.397, 171.737) ( 0.09, 0.05, 0.03)
178: angle (-54.988, 361.477, 537.547) (-54.976, 361.488, 537.560) ( 0.02, 0.00, 0.00)
178: torsion ( 0.844, 1.591, -0.716) ( 0.845, 1.592, -0.716) ( 0.04, 0.03, 0.01)
178: vdw ( 0.467, 2.585, 2.624) ( 0.467, 2.585, 2.624) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 5 ( -7.567, -638.470, 59.542) ( -7.494, -638.410, 59.578) ( 0.97, 0.01, 0.06)
178: bond (236.905, -169.810, 6.565) (236.972, -169.758, 6.592) ( 0.03, 0.03, 0.41)
178: angle (-212.896, -410.032, 140.931) (-212.889, -410.024, 140.940) ( 0.00, 0.00, 0.01)
178: torsion (-26.430, -66.832, -87.390) (-26.430, -66.832, -87.390) ( 0.00, 0.00, 0.00)
178: vdw ( -5.147, 8.205, -0.565) ( -5.147, 8.205, -0.565) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 6 (228.653, 260.133, 44.807) (228.739, 260.195, 44.834) ( 0.04, 0.02, 0.06)
178: bond (-54.553, -97.251, 136.985) (-54.476, -97.200, 137.006) ( 0.14, 0.05, 0.02)
178: angle (241.657, 321.716, -125.937) (241.665, 321.726, -125.930) ( 0.00, 0.00, 0.00)
178: torsion ( 33.723, 32.553, 36.486) ( 33.724, 32.554, 36.486) ( 0.00, 0.00, 0.00)
178: vdw ( 8.350, 3.286, -3.257) ( 8.350, 3.286, -3.257) ( 0.00, 0.00, 0.00)
178: electro ( -0.524, -0.171, 0.530) ( -0.524, -0.171, 0.530) ( 0.00, 0.00, 0.00)
178: 7 (-587.438, -143.305, 11.645) (-587.363, -143.225, 11.664) ( 0.01, 0.06, 0.17)
178: bond (-298.842, -73.718, 17.820) (-298.773, -73.651, 17.834) ( 0.02, 0.09, 0.08)
178: angle (-258.526, -67.862, -17.538) (-258.520, -67.851, -17.531) ( 0.00, 0.02, 0.04)
178: torsion (-39.427, -2.663, 13.927) (-39.427, -2.663, 13.926) ( 0.00, 0.00, 0.01)
178: vdw ( 9.955, 0.661, -2.710) ( 9.955, 0.661, -2.710) ( 0.00, 0.00, 0.00)
178: electro ( -0.598, 0.279, 0.145) ( -0.598, 0.279, 0.145) ( 0.00, 0.00, 0.00)
178: 8 ( 45.410, 31.974, 493.709) ( 45.471, 32.044, 493.748) ( 0.13, 0.22, 0.01)
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61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m50_ebt.sdf
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61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m5c_pa9.sdf
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178: bond (-37.015, 339.079, 109.544) (-36.964, 339.142, 109.578) ( 0.14, 0.02, 0.03)
178: angle ( 63.762, -301.464, 382.571) ( 63.773, -301.456, 382.577) ( 0.02, 0.00, 0.00)
178: torsion ( 14.673, 1.679, -0.383) ( 14.672, 1.679, -0.383) ( 0.00, 0.00, 0.02)
178: vdw ( 3.991, -7.321, 1.976) ( 3.991, -7.320, 1.976) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 9 (360.867, 242.908, -676.023) (360.927, 242.947, -675.950) ( 0.02, 0.02, 0.01)
178: bond (152.916, 8.014, -198.640) (152.966, 8.044, -198.571) ( 0.03, 0.37, 0.03)
178: angle (227.853, 245.387, -443.490) (227.864, 245.396, -443.485) ( 0.00, 0.00, 0.00)
178: torsion (-13.958, -16.520, -43.857) (-13.958, -16.521, -43.857) ( 0.00, 0.00, 0.00)
178: vdw ( -5.702, 5.042, 10.533) ( -5.702, 5.042, 10.533) ( 0.00, 0.01, 0.00)
178: electro ( -0.242, 0.986, -0.569) ( -0.242, 0.986, -0.569) ( 0.00, 0.00, 0.00)
178: 10 (-111.605, -180.030, 561.474) (-111.548, -179.947, 561.506) ( 0.05, 0.05, 0.01)
178: bond ( 67.468, 54.576, -12.563) ( 67.512, 54.651, -12.535) ( 0.07, 0.14, 0.22)
178: angle (-184.159, -249.578, 505.421) (-184.147, -249.570, 505.426) ( 0.01, 0.00, 0.00)
178: torsion ( 13.823, 16.842, 62.209) ( 13.823, 16.842, 62.209) ( 0.00, 0.00, 0.00)
178: vdw ( -9.154, -2.355, 6.685) ( -9.154, -2.355, 6.685) ( 0.00, 0.00, 0.00)
178: electro ( 0.418, 0.486, -0.279) ( 0.418, 0.486, -0.279) ( 0.00, 0.00, 0.00)
178: 11 ( 38.790, -27.584, -102.068) ( 38.833, -27.533, -102.027) ( 0.11, 0.18, 0.04)
178: bond (-120.065, -106.033, 79.009) (-120.030, -105.994, 79.042) ( 0.03, 0.04, 0.04)
178: angle (150.692, 64.751, -222.033) (150.700, 64.762, -222.025) ( 0.01, 0.02, 0.00)
178: torsion ( 7.707, 14.295, 42.537) ( 7.708, 14.295, 42.537) ( 0.00, 0.00, 0.00)
178: vdw ( 0.455, -0.597, -1.581) ( 0.455, -0.597, -1.581) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 12 (315.995, -171.132, -664.068) (316.042, -171.087, -664.013) ( 0.01, 0.03, 0.01)
178: bond ( 87.522, -58.387, -171.625) ( 87.557, -58.353, -171.583) ( 0.04, 0.06, 0.02)
178: angle (229.808, -113.542, -492.188) (229.819, -113.531, -492.175) ( 0.00, 0.01, 0.00)
178: torsion ( -0.960, 0.838, -0.805) ( -0.960, 0.839, -0.805) ( 0.04, 0.04, 0.01)
178: vdw ( -0.375, -0.042, 0.550) ( -0.375, -0.042, 0.550) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 13 (222.439, -937.863, 264.573) (222.468, -937.828, 264.632) ( 0.01, 0.00, 0.02)
178: bond (-46.368, -89.865, 59.959) (-46.335, -89.841, 60.025) ( 0.07, 0.03, 0.11)
178: angle (258.667, -818.948, 227.732) (258.669, -818.936, 227.731) ( 0.00, 0.00, 0.00)
178: torsion ( 9.754, -28.354, -26.126) ( 9.749, -28.354, -26.131) ( 0.06, 0.00, 0.02)
178: vdw ( 0.300, 0.067, 3.587) ( 0.300, 0.067, 3.587) ( 0.00, 0.00, 0.00)
178: electro ( 0.085, -0.764, -0.579) ( 0.085, -0.764, -0.579) ( 0.00, 0.00, 0.00)
178: 14 (-757.574, 461.942, 328.683) (-757.618, 461.994, 328.644) ( 0.01, 0.01, 0.01)
178: bond ( 0.586, -45.719, 2.500) ( 0.597, -45.671, 2.514) ( 0.66, 0.11, 0.57)
178: angle (-779.027, 502.723, 295.552) (-779.044, 502.728, 295.532) ( 0.00, 0.00, 0.01)
178: torsion ( 18.184, 6.220, 25.946) ( 18.147, 6.220, 25.912) ( 0.20, 0.00, 0.13)
178: vdw ( 2.459, -1.220, 3.406) ( 2.459, -1.220, 3.406) ( 0.00, 0.00, 0.00)
178: electro ( 0.223, -0.062, 1.279) ( 0.223, -0.062, 1.279) ( 0.00, 0.00, 0.00)
178: 15 ( 96.111, 521.505, -194.221) ( 96.129, 521.512, -194.178) ( 0.02, 0.00, 0.02)
178: bond ( 1.977, 0.804, 3.060) ( 1.996, 0.807, 3.104) ( 0.92, 0.24, 1.44)
178: angle (106.071, 506.715, -199.983) (106.072, 506.720, -199.984) ( 0.00, 0.00, 0.00)
178: torsion (-10.804, 13.214, 3.508) (-10.804, 13.214, 3.508) ( 0.00, 0.00, 0.00)
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178: vdw ( 0.309, 2.550, -1.323) ( 0.309, 2.550, -1.323) ( 0.00, 0.00, 0.00)
178: electro ( -1.443, -1.778, 0.516) ( -1.443, -1.778, 0.516) ( 0.00, 0.00, 0.00)
178: 16 (109.581, 246.406, -35.465) (109.607, 246.412, -35.461) ( 0.02, 0.00, 0.01)
178: bond ( 69.487, -11.705, -1.559) ( 69.514, -11.704, -1.559) ( 0.04, 0.01, 0.02)
178: angle ( 43.423, 262.571, -35.069) ( 43.423, 262.575, -35.066) ( 0.00, 0.00, 0.01)
178: torsion ( 0.063, 0.120, 1.925) ( 0.063, 0.120, 1.925) ( 0.00, 0.00, 0.01)
178: vdw ( -3.393, -4.580, -0.761) ( -3.393, -4.579, -0.761) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 17 (174.960, 176.025, -89.335) (174.964, 176.039, -89.318) ( 0.00, 0.01, 0.02)
178: bond ( 0.067, 39.118, 41.485) ( 0.067, 39.131, 41.500) ( 0.00, 0.03, 0.04)
178: angle (176.327, 138.802, -131.168) (176.330, 138.803, -131.165) ( 0.00, 0.00, 0.00)
178: torsion ( -0.772, 0.580, -0.545) ( -0.772, 0.580, -0.545) ( 0.01, 0.00, 0.00)
178: vdw ( -0.661, -2.475, 0.894) ( -0.661, -2.474, 0.894) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 18 (251.139, 191.328, 100.736) (251.143, 191.342, 100.754) ( 0.00, 0.01, 0.02)
178: bond ( 2.181, 42.689, -46.478) ( 2.182, 42.701, -46.463) ( 0.01, 0.03, 0.03)
178: angle (253.610, 151.426, 151.075) (253.614, 151.427, 151.078) ( 0.00, 0.00, 0.00)
178: torsion ( 1.057, -0.932, -0.807) ( 1.057, -0.932, -0.807) ( 0.01, 0.01, 0.00)
178: vdw ( -5.709, -1.855, -3.054) ( -5.709, -1.855, -3.054) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 19 ( 33.317, 57.884, 90.759) ( 33.324, 57.892, 90.779) ( 0.02, 0.01, 0.02)
178: bond ( 24.015, -31.052, 60.780) ( 24.018, -31.047, 60.800) ( 0.01, 0.02, 0.03)
178: angle ( 17.910, 79.100, 33.317) ( 17.912, 79.103, 33.317) ( 0.01, 0.00, 0.00)
178: torsion ( 2.826, -0.063, -1.148) ( 2.826, -0.063, -1.148) ( 0.01, 0.00, 0.01)
178: vdw (-11.433, 9.899, -2.189) (-11.432, 9.899, -2.189) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 20 (112.100, 65.862, 54.803) (112.104, 65.873, 54.824) ( 0.00, 0.02, 0.04)
178: bond ( 1.245, 49.479, 76.160) ( 1.245, 49.487, 76.180) ( 0.03, 0.02, 0.03)
178: angle (100.726, 19.307, -14.190) (100.729, 19.309, -14.189) ( 0.00, 0.01, 0.01)
178: torsion ( 1.154, 1.529, -1.012) ( 1.154, 1.529, -1.012) ( 0.00, 0.01, 0.00)
178: vdw ( 8.974, -4.452, -6.155) ( 8.975, -4.452, -6.155) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 21 (-71.223, -54.362, -54.764) (-71.217, -54.338, -54.760) ( 0.01, 0.04, 0.01)
178: bond (-26.461, -65.057, 11.205) (-26.457, -65.034, 11.206) ( 0.02, 0.04, 0.01)
178: angle (-46.537, 7.124, -68.522) (-46.535, 7.124, -68.519) ( 0.01, 0.01, 0.00)
178: torsion ( -0.326, 0.906, 4.487) ( -0.326, 0.906, 4.487) ( 0.00, 0.00, 0.00)
178: vdw ( 2.100, 2.666, -1.934) ( 2.101, 2.666, -1.934) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 22 (-68.853, -136.453, -261.776) (-68.828, -136.448, -261.770) ( 0.04, 0.00, 0.00)
178: bond ( 54.419, -15.692, -19.606) ( 54.442, -15.690, -19.603) ( 0.04, 0.01, 0.02)
178: angle (-123.941, -124.844, -244.293) (-123.939, -124.841, -244.290) ( 0.00, 0.00, 0.00)
178: torsion ( 0.075, 0.834, -0.459) ( 0.075, 0.834, -0.459) ( 0.00, 0.01, 0.00)
178: vdw ( 0.594, 3.249, 2.581) ( 0.594, 3.249, 2.582) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mjm_ncd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mjn_rnp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mjw_wyf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mjx_bit.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mke_cb4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mkn_dnb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mkp_sgn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mks_c1c.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ml2_su0.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ml8_ml8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ml9_ml9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mla_jjz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mlb_ljz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mmx_kjz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mna_dwh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mnp_dex.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mnr_sd1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mo2_e67.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mo5_e72.sdf
178: 23 ( 75.683, -117.846, -173.470) ( 75.689, -117.836, -173.450) ( 0.01, 0.01, 0.01)
178: bond (-20.746, 33.175, -62.178) (-20.744, 33.181, -62.158) ( 0.01, 0.02, 0.03)
178: angle ( 97.257, -154.243, -114.792) ( 97.260, -154.239, -114.792) ( 0.00, 0.00, 0.00)
178: torsion ( -0.481, -0.245, 0.030) ( -0.481, -0.245, 0.030) ( 0.01, 0.00, 0.00)
178: vdw ( -0.346, 3.467, 3.470) ( -0.346, 3.467, 3.470) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 24 (105.149, -66.430, -206.326) (105.157, -66.407, -206.322) ( 0.01, 0.03, 0.00)
178: bond (-19.670, -43.647, -7.176) (-19.665, -43.624, -7.175) ( 0.02, 0.05, 0.01)
178: angle (126.570, -23.893, -201.648) (126.573, -23.893, -201.644) ( 0.00, 0.00, 0.00)
178: torsion ( 0.145, -0.078, 0.078) ( 0.145, -0.078, 0.078) ( 0.00, 0.00, 0.00)
178: vdw ( -1.896, 1.189, 2.419) ( -1.896, 1.189, 2.419) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 25 (-44.220, 12.148, -7.731) (-44.210, 12.167, -7.724) ( 0.02, 0.16, 0.08)
178: bond ( -3.943, -6.899, 3.822) ( -3.937, -6.881, 3.827) ( 0.15, 0.26, 0.14)
178: angle (-38.340, 11.268, -19.179) (-38.337, 11.269, -19.179) ( 0.01, 0.01, 0.00)
178: torsion ( -2.978, 6.930, 9.397) ( -2.978, 6.930, 9.397) ( 0.00, 0.00, 0.00)
178: vdw ( 1.663, 0.445, -1.262) ( 1.663, 0.445, -1.262) ( 0.01, 0.00, 0.00)
178: electro ( -0.622, 0.404, -0.508) ( -0.622, 0.404, -0.508) ( 0.00, 0.00, 0.00)
178: 26 ( 18.457, -48.202, 0.427) ( 18.480, -48.196, 0.433) ( 0.12, 0.01, 0.25)
178: bond ( 3.862, 0.983, 1.869) ( 3.884, 0.985, 1.875) ( 0.58, 0.14, 0.28)
178: angle ( -7.815, -37.552, 35.916) ( -7.815, -37.548, 35.917) ( 0.00, 0.01, 0.00)
178: torsion ( 20.997, -8.192, -39.206) ( 20.997, -8.192, -39.206) ( 0.00, 0.00, 0.00)
178: vdw ( 0.854, -2.630, 1.421) ( 0.854, -2.630, 1.421) ( 0.00, 0.00, 0.00)
178: electro ( 0.559, -0.810, 0.426) ( 0.559, -0.810, 0.426) ( 0.00, 0.00, 0.00)
178: 27 (-29.738, 40.590, 5.549) (-29.733, 40.591, 5.577) ( 0.02, 0.00, 0.50)
178: bond ( -1.957, 0.297, -8.240) ( -1.955, 0.297, -8.213) ( 0.08, 0.00, 0.33)
178: angle (-21.621, 52.996, 7.064) (-21.618, 52.998, 7.064) ( 0.01, 0.00, 0.00)
178: torsion (-11.269, -11.104, 2.280) (-11.269, -11.104, 2.281) ( 0.00, 0.00, 0.00)
178: vdw ( 3.798, -0.733, 3.981) ( 3.798, -0.733, 3.981) ( 0.00, 0.00, 0.00)
178: electro ( 1.311, -0.867, 0.464) ( 1.311, -0.867, 0.464) ( 0.00, 0.00, 0.00)
178: 28 (-136.891, 245.087, -127.495) (-136.870, 245.092, -127.486) ( 0.02, 0.00, 0.01)
178: bond ( -4.603, -0.834, 3.102) ( -4.584, -0.834, 3.111) ( 0.42, 0.05, 0.29)
178: angle (-130.627, 233.442, -129.868) (-130.626, 233.446, -129.868) ( 0.00, 0.00, 0.00)
178: torsion ( -3.357, 13.709, -1.271) ( -3.357, 13.709, -1.271) ( 0.00, 0.00, 0.01)
178: vdw ( 2.285, -1.520, 1.199) ( 2.285, -1.520, 1.199) ( 0.01, 0.01, 0.01)
178: electro ( -0.589, 0.290, -0.657) ( -0.589, 0.290, -0.657) ( 0.00, 0.00, 0.00)
178: 29 ( 62.680, 48.907, 79.728) ( 62.701, 48.917, 79.731) ( 0.03, 0.02, 0.00)
178: bond ( 82.859, 48.522, 11.969) ( 82.880, 48.529, 11.970) ( 0.02, 0.02, 0.01)
178: angle (-15.838, 8.500, 75.187) (-15.837, 8.502, 75.190) ( 0.01, 0.03, 0.00)
178: torsion ( 1.056, -1.007, -3.232) ( 1.056, -1.007, -3.232) ( 0.00, 0.01, 0.00)
178: vdw ( -5.397, -7.108, -4.197) ( -5.397, -7.108, -4.197) ( 0.00, 0.00, 0.01)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 30 (-75.889, 12.904, 204.837) (-75.885, 12.931, 204.841) ( 0.01, 0.21, 0.00)
178: bond ( -7.796, 60.835, 11.399) ( -7.795, 60.862, 11.401) ( 0.01, 0.04, 0.01)
178: angle (-73.100, -46.077, 195.991) (-73.097, -46.076, 195.995) ( 0.00, 0.00, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3moo_vea.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mow_b2b.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mpf_n2d.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mpm_5lk.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mq4_z99.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mqe_416.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mqf_20x.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mrt_12e.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mrv_16f.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mrx_17s.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ms2_18s.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ms3_anl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ms4_21n.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ms5_oga.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ms5_ree.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ms7_22s.sdf
178: torsion ( 2.398, 0.066, 1.288) ( 2.398, 0.066, 1.288) ( 0.01, 0.00, 0.00)
178: vdw ( 2.608, -1.920, -3.842) ( 2.609, -1.920, -3.842) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 31 (-117.716, 90.678, 152.303) (-117.707, 90.684, 152.325) ( 0.01, 0.01, 0.01)
178: bond ( 27.141, -14.457, 53.610) ( 27.147, -14.455, 53.631) ( 0.02, 0.01, 0.04)
178: angle (-146.486, 105.766, 102.653) (-146.482, 105.769, 102.653) ( 0.00, 0.00, 0.00)
178: torsion ( -0.366, -0.637, 0.013) ( -0.366, -0.637, 0.013) ( 0.00, 0.01, 0.00)
178: vdw ( 1.994, 0.006, -3.973) ( 1.994, 0.006, -3.973) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 32 (-50.224, 82.100, 196.063) (-50.199, 82.107, 196.068) ( 0.05, 0.01, 0.00)
178: bond (-55.346, -19.687, 12.099) (-55.323, -19.684, 12.101) ( 0.04, 0.02, 0.01)
178: angle ( 4.679, 101.096, 185.844) ( 4.679, 101.100, 185.848) ( 0.01, 0.00, 0.00)
178: torsion ( -0.331, 0.679, -0.408) ( -0.331, 0.679, -0.408) ( 0.00, 0.01, 0.00)
178: vdw ( 0.775, 0.012, -1.473) ( 0.775, 0.012, -1.473) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 33 (408.847, -165.313, -419.480) (408.832, -165.278, -419.494) ( 0.00, 0.02, 0.00)
178: bond ( 49.599, 130.501, -58.048) ( 49.604, 130.533, -58.041) ( 0.01, 0.02, 0.01)
178: angle (371.322, -295.799, -347.892) (371.314, -295.795, -347.900) ( 0.00, 0.00, 0.00)
178: torsion (-12.248, -0.841, -12.358) (-12.260, -0.841, -12.370) ( 0.10, 0.00, 0.10)
178: vdw ( -1.245, -1.183, -0.414) ( -1.245, -1.183, -0.414) ( 0.00, 0.00, 0.00)
178: electro ( 1.420, 2.008, -0.769) ( 1.420, 2.008, -0.769) ( 0.00, 0.00, 0.00)
178: ok 30 # gradients
178: ok 31 # energy
178:
178: V A L I D A T E G R A D I E N T S
178:
178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
178: ----------------------------------------------------------------------------------------
178: 1 ( 46.073, -53.603, 1.779) ( 46.121, -53.554, 1.827) ( 0.11, 0.09, 2.70)
178: bond ( 56.033, 2.173, 18.600) ( 56.070, 2.210, 18.636) ( 0.06, 1.67, 0.20)
178: angle ( -7.353, -49.796, -8.847) ( -7.340, -49.783, -8.836) ( 0.17, 0.03, 0.13)
178: torsion ( 0.938, 1.611, -3.622) ( 0.938, 1.611, -3.621) ( 0.00, 0.00, 0.01)
178: vdw ( -3.546, -7.591, -4.351) ( -3.546, -7.591, -4.351) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 2 (141.043, 179.752, 117.469) (141.110, 179.826, 117.486) ( 0.05, 0.04, 0.01)
178: bond ( 77.454, 158.423, 80.136) ( 77.508, 158.488, 80.147) ( 0.07, 0.04, 0.01)
178: angle ( 65.044, 21.210, 39.213) ( 65.057, 21.218, 39.216) ( 0.02, 0.04, 0.01)
178: torsion ( 0.130, 0.532, -2.605) ( 0.131, 0.533, -2.601) ( 0.00, 0.02, 0.13)
178: vdw ( -1.646, -0.358, 0.422) ( -1.646, -0.358, 0.422) ( 0.01, 0.00, 0.00)
178: electro ( 0.060, -0.055, 0.302) ( 0.060, -0.055, 0.302) ( 0.00, 0.00, 0.00)
178: 3 ( -8.226, -36.206, -9.656) ( -8.220, -36.181, -9.652) ( 0.07, 0.07, 0.04)
178: bond (-11.345, -33.468, 2.727) (-11.342, -33.443, 2.727) ( 0.02, 0.07, 0.00)
178: angle ( 5.420, -2.848, -12.376) ( 5.423, -2.848, -12.372) ( 0.06, 0.01, 0.03)
178: torsion ( 0.012, -0.008, -0.042) ( 0.012, -0.008, -0.042) ( 0.00, 0.00, 0.00)
178: vdw ( -2.313, 0.117, 0.035) ( -2.313, 0.117, 0.035) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 4 (-33.035, 14.265, 14.129) (-33.023, 14.277, 14.141) ( 0.04, 0.08, 0.09)
178: bond (-20.220, 20.248, 21.069) (-20.211, 20.257, 21.079) ( 0.04, 0.04, 0.05)
178: angle ( 14.957, 14.055, 0.831) ( 14.959, 14.057, 0.834) ( 0.01, 0.02, 0.20)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ms9_ms9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3msa_b3r.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3msc_24s.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mss_ms7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3msx_mgf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mt7_16o.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mt8_17t.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mt9_18o.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mta_22o.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mtb_23v.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mtd_25e.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mtf_a3f.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mth_mpb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mtl_fef.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mu6_bxl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mv5_xfe.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mvh_wfe.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mvl_38p.sdf
178: torsion ( -0.004, -0.021, 0.016) ( -0.004, -0.021, 0.016) ( 0.00, 0.00, 0.00)
178: vdw (-27.768, -20.017, -7.788) (-27.767, -20.016, -7.788) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 5 ( -9.060, 9.846, -36.923) ( -9.057, 9.853, -36.898) ( 0.04, 0.06, 0.07)
178: bond ( -3.550, 11.947, -36.602) ( -3.550, 11.950, -36.577) ( 0.00, 0.02, 0.07)
178: angle ( -5.400, -2.196, -0.193) ( -5.397, -2.193, -0.193) ( 0.06, 0.17, 0.01)
178: torsion ( -0.006, 0.045, 0.015) ( -0.006, 0.045, 0.015) ( 0.00, 0.00, 0.00)
178: vdw ( -0.104, 0.051, -0.143) ( -0.104, 0.051, -0.143) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 6 (-51.563, 32.405, 2.018) (-51.534, 32.444, 2.022) ( 0.06, 0.12, 0.19)
178: bond (-36.513, 43.141, 9.825) (-36.486, 43.178, 9.827) ( 0.07, 0.09, 0.02)
178: angle ( -8.815, -6.178, -5.581) ( -8.812, -6.177, -5.580) ( 0.03, 0.02, 0.01)
178: torsion ( 1.264, 1.990, -4.052) ( 1.264, 1.990, -4.051) ( 0.00, 0.01, 0.02)
178: vdw ( -7.339, -7.843, 1.278) ( -7.339, -7.842, 1.278) ( 0.01, 0.00, 0.00)
178: electro ( -0.160, 1.295, 0.548) ( -0.160, 1.295, 0.548) ( 0.00, 0.00, 0.00)
178: 7 ( 18.571, -115.444, 31.887) ( 18.626, -115.390, 31.906) ( 0.30, 0.05, 0.06)
178: bond (103.923, -105.456, 11.336) (103.966, -105.413, 11.349) ( 0.04, 0.04, 0.11)
178: angle (-80.727, 4.516, -18.236) (-80.715, 4.528, -18.234) ( 0.01, 0.25, 0.01)
178: torsion ( -7.906, -15.760, 38.484) ( -7.906, -15.760, 38.488) ( 0.00, 0.00, 0.01)
178: vdw ( 3.828, 0.979, 1.088) ( 3.829, 0.979, 1.088) ( 0.00, 0.00, 0.00)
178: electro ( -0.547, 0.276, -0.785) ( -0.547, 0.276, -0.785) ( 0.00, 0.00, 0.00)
178: 8 ( 98.492, -8.381, -8.747) ( 98.510, -8.365, -8.743) ( 0.02, 0.18, 0.04)
178: bond ( 57.396, -52.111, -14.395) ( 57.412, -52.098, -14.394) ( 0.03, 0.02, 0.01)
178: angle ( 15.918, 14.631, 10.536) ( 15.920, 14.633, 10.537) ( 0.01, 0.01, 0.01)
178: torsion ( 1.353, 5.680, -15.166) ( 1.353, 5.681, -15.165) ( 0.00, 0.00, 0.01)
178: vdw ( 23.274, 24.518, 10.059) ( 23.275, 24.518, 10.059) ( 0.00, 0.00, 0.00)
178: electro ( 0.550, -1.099, 0.220) ( 0.550, -1.099, 0.220) ( 0.00, 0.00, 0.00)
178: 9 (-196.889, -140.673, 168.386) (-196.834, -140.622, 168.422) ( 0.03, 0.04, 0.02)
178: bond (-117.027, -220.319, 72.628) (-116.983, -220.279, 72.656) ( 0.04, 0.02, 0.04)
178: angle (-63.685, 98.264, 121.297) (-63.675, 98.275, 121.304) ( 0.02, 0.01, 0.01)
178: torsion (-17.120, -19.452, -26.178) (-17.120, -19.452, -26.178) ( 0.00, 0.00, 0.00)
178: vdw ( 0.943, 0.833, 0.640) ( 0.943, 0.833, 0.640) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 10 (232.993, -84.406, 3.415) (233.034, -84.370, 3.466) ( 0.02, 0.04, 1.50)
178: bond ( 65.211, 0.399, 148.702) ( 65.240, 0.426, 148.746) ( 0.04, 1.07, 0.03)
178: angle (177.340, -80.008, -125.110) (177.352, -79.999, -125.103) ( 0.01, 0.01, 0.01)
178: torsion (-11.166, -6.616, -21.328) (-11.166, -6.616, -21.328) ( 0.00, 0.00, 0.00)
178: vdw ( 1.608, 1.819, 1.151) ( 1.608, 1.819, 1.151) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 11 (-254.765, 436.986, -67.608) (-254.707, 437.012, -67.559) ( 0.02, 0.01, 0.07)
178: bond (-120.639, 134.169, 15.514) (-120.591, 134.184, 15.547) ( 0.04, 0.01, 0.21)
178: angle (-167.688, 157.180, -45.457) (-167.679, 157.192, -45.442) ( 0.01, 0.01, 0.03)
178: torsion ( 33.886, 145.372, -37.446) ( 33.886, 145.371, -37.446) ( 0.00, 0.00, 0.00)
178: vdw ( -0.324, 0.265, -0.218) ( -0.324, 0.265, -0.218) ( 0.00, 0.00, 0.00)
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61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mvr_cm5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mvx_bhz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mvz_bhn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mw1_mih.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mwi_b25.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3my1_rfz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3my6_my6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3myg_eml.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3myq_e27.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mzb_bhr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3n0n_p9b.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3n0t_opy.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3n1v_3n1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3n1w_3n2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3n2e_osa.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3n2p_ayx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3n2r_xjh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3n2u_d3x.sdf
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 12 (-22.088, -22.217, -29.969) (-22.084, -22.208, -29.948) ( 0.02, 0.04, 0.07)
178: bond ( -6.016, -21.410, -36.088) ( -6.016, -21.403, -36.068) ( 0.01, 0.03, 0.06)
178: angle (-30.444, -0.957, 5.643) (-30.441, -0.955, 5.644) ( 0.01, 0.19, 0.01)
178: torsion ( 4.110, -6.214, 3.002) ( 4.110, -6.214, 3.002) ( 0.00, 0.00, 0.00)
178: vdw ( 10.262, 6.364, -2.526) ( 10.262, 6.364, -2.526) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 13 ( 8.293, -133.079, 62.973) ( 8.310, -133.062, 62.979) ( 0.21, 0.01, 0.01)
178: bond ( 30.933, -138.777, 61.028) ( 30.949, -138.763, 61.031) ( 0.05, 0.01, 0.01)
178: angle (-18.060, -2.085, -16.096) (-18.059, -2.083, -16.093) ( 0.01, 0.13, 0.02)
178: torsion ( -2.188, 6.410, 20.016) ( -2.188, 6.410, 20.016) ( 0.00, 0.00, 0.00)
178: vdw ( -2.392, 1.374, -1.975) ( -2.392, 1.374, -1.975) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 14 (148.340, -196.719, -384.370) (148.378, -196.698, -384.273) ( 0.03, 0.01, 0.03)
178: bond ( 78.126, 114.902, -393.965) ( 78.154, 114.917, -393.878) ( 0.04, 0.01, 0.02)
178: angle ( 98.473, -242.933, -3.874) ( 98.482, -242.926, -3.865) ( 0.01, 0.00, 0.23)
178: torsion (-17.678, -65.927, 16.403) (-17.677, -65.926, 16.404) ( 0.00, 0.00, 0.00)
178: vdw (-11.821, -1.517, -2.824) (-11.820, -1.517, -2.824) ( 0.00, 0.00, 0.00)
178: electro ( 1.239, -1.245, -0.111) ( 1.239, -1.245, -0.111) ( 0.00, 0.00, 0.00)
178: 15 ( 55.040, 12.071, 3.767) ( 55.044, 12.097, 3.772) ( 0.01, 0.21, 0.11)
178: bond ( 0.427, 11.115, 3.347) ( 0.427, 11.140, 3.349) ( 0.00, 0.23, 0.07)
178: angle ( 47.344, -0.958, -2.857) ( 47.348, -0.958, -2.855) ( 0.01, 0.02, 0.07)
178: torsion ( 3.463, -0.198, 0.216) ( 3.463, -0.198, 0.216) ( 0.00, 0.00, 0.00)
178: vdw ( 3.806, 2.112, 3.061) ( 3.806, 2.112, 3.061) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 16 (-38.258, 87.065, 123.842) (-38.253, 87.068, 123.903) ( 0.01, 0.00, 0.05)
178: bond (-23.671, -14.717, 113.273) (-23.669, -14.716, 113.334) ( 0.01, 0.00, 0.05)
178: angle (-29.611, 71.263, 3.070) (-29.608, 71.265, 3.070) ( 0.01, 0.00, 0.00)
178: torsion ( 19.803, 30.719, 8.124) ( 19.803, 30.720, 8.125) ( 0.00, 0.00, 0.00)
178: vdw ( -4.022, -0.700, -0.473) ( -4.022, -0.700, -0.473) ( 0.00, 0.00, 0.00)
178: electro ( -0.757, 0.500, -0.153) ( -0.757, 0.500, -0.153) ( 0.00, 0.00, 0.00)
178: 17 (-124.922, 160.182, -83.462) (-124.880, 160.221, -83.420) ( 0.03, 0.02, 0.05)
178: bond (-131.449, 83.564, -63.177) (-131.416, 83.592, -63.143) ( 0.03, 0.03, 0.05)
178: angle ( 8.025, 70.698, -17.007) ( 8.034, 70.708, -16.998) ( 0.11, 0.01, 0.05)
178: torsion ( -0.745, 6.167, -3.535) ( -0.745, 6.167, -3.535) ( 0.03, 0.01, 0.01)
178: vdw ( -0.753, -0.247, 0.257) ( -0.753, -0.247, 0.257) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 18 (-94.970, -271.612, 65.923) (-94.923, -271.564, 65.973) ( 0.05, 0.02, 0.08)
178: bond ( -5.806, -112.325, 7.274) ( -5.770, -112.289, 7.312) ( 0.63, 0.03, 0.52)
178: angle (-83.027, -71.036, 27.950) (-83.017, -71.025, 27.962) ( 0.01, 0.02, 0.04)
178: torsion ( -3.416, -86.985, 30.001) ( -3.416, -86.985, 30.001) ( 0.01, 0.00, 0.00)
178: vdw ( -2.720, -1.265, 0.697) ( -2.720, -1.265, 0.697) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 19 ( 47.998, -93.172, -63.432) ( 48.047, -93.123, -63.383) ( 0.10, 0.05, 0.08)
178: bond ( 3.510, 0.952, -4.414) ( 3.546, 0.988, -4.377) ( 1.03, 3.45, 0.83)
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61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3n2y_tef.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3n31_fca.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3n33_aes.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3n36_gla.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3n3g_935.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3n45_3n3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3n45_zol.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3n46_3n5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3n49_3n4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3n59_3ds.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3n5h_go0.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3n5j_go1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3n5p_xfm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3n5v_xfh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3n5y_xfl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3n6k_bfh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3n7a_fa1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3n7o_n7o.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3n7r_n7r.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3n7s_3n6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3n7s_3n7.sdf
178: angle ( 50.607, -90.344, -54.175) ( 50.619, -90.331, -54.163) ( 0.02, 0.01, 0.02)
178: torsion ( -4.961, -2.567, -0.636) ( -4.961, -2.567, -0.636) ( 0.01, 0.01, 0.02)
178: vdw ( -1.158, -1.212, -4.207) ( -1.158, -1.212, -4.207) ( 0.00, 0.01, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 20 (104.993, 46.842, 70.465) (105.043, 46.890, 70.514) ( 0.05, 0.10, 0.07)
178: bond ( 17.708, 15.746, 11.019) ( 17.745, 15.782, 11.055) ( 0.21, 0.23, 0.33)
178: angle ( 78.058, 33.218, 62.190) ( 78.070, 33.230, 62.202) ( 0.02, 0.04, 0.02)
178: torsion ( 6.126, -5.883, -3.243) ( 6.126, -5.883, -3.243) ( 0.00, 0.01, 0.01)
178: vdw ( 3.102, 3.761, 0.500) ( 3.102, 3.761, 0.500) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 21 (146.255, 149.536, 151.376) (146.280, 149.618, 151.417) ( 0.02, 0.05, 0.03)
178: bond ( 40.147, 106.784, 65.656) ( 40.166, 106.856, 65.689) ( 0.05, 0.07, 0.05)
178: angle ( 96.179, 38.674, 82.359) ( 96.185, 38.684, 82.366) ( 0.01, 0.03, 0.01)
178: torsion ( 15.474, 5.590, -2.941) ( 15.475, 5.590, -2.940) ( 0.01, 0.00, 0.02)
178: vdw ( -4.952, -1.638, 6.182) ( -4.952, -1.638, 6.183) ( 0.00, 0.00, 0.00)
178: electro ( -0.594, 0.125, 0.119) ( -0.594, 0.125, 0.119) ( 0.00, 0.00, 0.00)
178: 22 ( 14.363, 24.556, -5.998) ( 14.367, 24.566, -5.977) ( 0.03, 0.04, 0.35)
178: bond ( -0.141, 0.953, 1.628) ( -0.140, 0.960, 1.649) ( 0.00, 0.67, 1.27)
178: angle ( 20.638, 18.771, -9.175) ( 20.641, 18.773, -9.175) ( 0.01, 0.01, 0.01)
178: torsion ( -8.277, 7.711, -5.195) ( -8.277, 7.711, -5.195) ( 0.00, 0.00, 0.00)
178: vdw ( 2.141, -2.878, 6.744) ( 2.142, -2.878, 6.745) ( 0.04, 0.01, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 23 (-57.516, -332.950, -98.332) (-57.497, -332.903, -98.310) ( 0.03, 0.01, 0.02)
178: bond (-19.487, -259.679, -59.892) (-19.470, -259.639, -59.873) ( 0.08, 0.02, 0.03)
178: angle (-31.577, -68.046, -46.314) (-31.575, -68.039, -46.312) ( 0.00, 0.01, 0.00)
178: torsion ( -9.292, -1.338, 8.076) ( -9.291, -1.338, 8.077) ( 0.01, 0.00, 0.01)
178: vdw ( 2.462, -4.002, -0.004) ( 2.462, -4.001, -0.004) ( 0.00, 0.00, 0.00)
178: electro ( 0.378, 0.115, -0.199) ( 0.378, 0.115, -0.199) ( 0.00, 0.00, 0.00)
178: 24 ( -1.382, -37.977, 2.868) ( -1.368, -37.964, 2.876) ( 0.97, 0.04, 0.30)
178: bond ( 15.002, -14.886, 10.387) ( 15.013, -14.875, 10.392) ( 0.07, 0.07, 0.05)
178: angle (-18.866, -26.610, -10.838) (-18.864, -26.608, -10.835) ( 0.01, 0.01, 0.03)
178: torsion ( -0.221, 0.010, 0.333) ( -0.221, 0.010, 0.333) ( 0.00, 0.00, 0.00)
178: vdw ( 2.704, 3.510, 2.986) ( 2.704, 3.510, 2.986) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 25 (-11.589, 7.655, -36.391) (-11.578, 7.666, -36.377) ( 0.09, 0.15, 0.04)
178: bond ( 10.819, 11.402, -12.976) ( 10.827, 11.411, -12.965) ( 0.07, 0.08, 0.09)
178: angle (-25.163, -7.263, -27.403) (-25.160, -7.260, -27.400) ( 0.01, 0.04, 0.01)
178: torsion ( 0.025, -0.031, -0.006) ( 0.025, -0.031, -0.006) ( 0.00, 0.00, 0.00)
178: vdw ( 2.729, 3.546, 3.994) ( 2.729, 3.546, 3.994) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 26 (-35.365, 12.544, 1.991) (-35.358, 12.557, 2.007) ( 0.02, 0.10, 0.80)
178: bond ( -7.469, 12.487, 14.722) ( -7.466, 12.497, 14.736) ( 0.05, 0.08, 0.10)
178: angle (-36.168, -7.559, -11.915) (-36.165, -7.556, -11.913) ( 0.01, 0.03, 0.02)
178: torsion ( -0.050, 0.462, -0.417) ( -0.049, 0.462, -0.417) ( 0.00, 0.00, 0.00)
178: vdw ( 8.322, 7.154, -0.399) ( 8.322, 7.154, -0.399) ( 0.00, 0.00, 0.00)
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61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nam_otk.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nam_pty.sdf
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 27 ( 4.763, -9.346, 37.404) ( 4.777, -9.332, 37.411) ( 0.31, 0.15, 0.02)
178: bond ( 14.702, -14.220, 7.906) ( 14.714, -14.208, 7.909) ( 0.08, 0.08, 0.04)
178: angle (-10.743, 9.005, 36.160) (-10.741, 9.007, 36.163) ( 0.02, 0.02, 0.01)
178: torsion ( -1.890, -1.759, 0.357) ( -1.890, -1.759, 0.357) ( 0.00, 0.00, 0.00)
178: vdw ( 2.694, -2.372, -7.018) ( 2.694, -2.372, -7.018) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 28 (-42.977, 6.178, 6.639) (-42.962, 6.188, 6.648) ( 0.04, 0.17, 0.14)
178: bond (-16.447, -12.459, -11.230) (-16.434, -12.451, -11.224) ( 0.08, 0.06, 0.06)
178: angle (-29.289, 19.160, 21.622) (-29.287, 19.162, 21.625) ( 0.01, 0.01, 0.01)
178: torsion ( -0.328, 1.908, -1.636) ( -0.328, 1.908, -1.636) ( 0.00, 0.00, 0.00)
178: vdw ( 3.087, -2.431, -2.117) ( 3.087, -2.431, -2.117) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 29 ( -7.405, 39.134, -1.182) ( -7.395, 39.145, -1.167) ( 0.13, 0.03, 1.25)
178: bond ( 8.732, 10.230, -12.436) ( 8.739, 10.238, -12.423) ( 0.07, 0.08, 0.10)
178: angle (-18.082, 33.209, 14.652) (-18.079, 33.212, 14.654) ( 0.02, 0.01, 0.01)
178: torsion ( 1.576, -0.176, 0.963) ( 1.576, -0.176, 0.963) ( 0.01, 0.00, 0.00)
178: vdw ( 0.370, -4.129, -4.362) ( 0.370, -4.129, -4.361) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 30 ( -0.063, 275.793, 24.986) ( -0.057, 275.833, 24.991) ( 0.04, 0.01, 0.02)
178: bond (-61.451, 258.293, -33.425) (-61.448, 258.332, -33.423) ( 0.01, 0.02, 0.01)
178: angle ( 35.883, 14.142, 43.329) ( 35.884, 14.142, 43.330) ( 0.00, 0.00, 0.00)
178: torsion ( 8.079, 1.013, -7.023) ( 8.080, 1.013, -7.022) ( 0.01, 0.00, 0.01)
178: vdw ( 20.022, 2.547, 24.873) ( 20.022, 2.547, 24.873) ( 0.00, 0.00, 0.00)
178: electro ( -2.595, -0.201, -2.767) ( -2.595, -0.201, -2.767) ( 0.00, 0.00, 0.00)
178: 31 (-77.921, 40.028, -66.070) (-77.916, 40.077, -66.053) ( 0.01, 0.12, 0.03)
178: bond ( 0.512, 2.123, 1.160) ( 0.515, 2.172, 1.174) ( 0.14, 2.27, 1.22)
178: angle (-49.362, 40.654, -53.541) (-49.360, 40.655, -53.539) ( 0.00, 0.00, 0.00)
178: torsion (-10.996, -2.287, 9.050) (-10.996, -2.287, 9.050) ( 0.00, 0.00, 0.00)
178: vdw (-20.501, -0.752, -25.565) (-20.501, -0.752, -25.565) ( 0.00, 0.00, 0.00)
178: electro ( 2.426, 0.290, 2.826) ( 2.426, 0.290, 2.826) ( 0.00, 0.00, 0.00)
178: ok 32 # gradients
178: ok 33 # energy
178:
178: V A L I D A T E G R A D I E N T S
178:
178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
178: ----------------------------------------------------------------------------------------
178: 1 (-115.635, 21.736, 0.189) (-115.570, 21.769, 0.261) ( 0.06, 0.15, 1.36)
178: bond (-155.155, 29.198, 0.313) (-155.106, 29.225, 0.374) ( 0.03, 0.09, 1.92)
178: angle ( 44.402, -8.380, -0.123) ( 44.417, -8.375, -0.113) ( 0.03, 0.06, 0.12)
178: torsion ( 0.002, 0.003, -0.004) ( 0.002, 0.005, -0.004) ( 0.00, 0.00, 0.00)
178: vdw ( -4.883, 0.914, 0.003) ( -4.883, 0.914, 0.003) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 2 ( 89.152, 70.487, 132.498) ( 89.246, 70.510, 132.551) ( 0.11, 0.03, 0.04)
178: bond (124.343, 54.798, 117.293) (124.423, 54.815, 117.335) ( 0.06, 0.03, 0.04)
178: angle (-29.725, 15.057, 14.214) (-29.711, 15.062, 14.224) ( 0.05, 0.03, 0.07)
178: torsion ( -0.151, -0.795, 0.529) ( -0.151, -0.793, 0.530) ( 0.00, 0.15, 0.05)
178: vdw ( -5.315, 1.427, 0.461) ( -5.315, 1.427, 0.461) ( 0.00, 0.00, 0.01)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nan_hz1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nay_mp6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nb5_r21.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nbe_dld.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nbk_pns.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nbp_jgz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nbw_tr4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nc2_quz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nc4_26o.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nc6_piw.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nc9_tr3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nca_tr2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ncz_3nc.sdf
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 3 (-39.154, -178.592, -284.443) (-39.068, -178.560, -284.388) ( 0.22, 0.02, 0.02)
178: bond (-12.756, -187.831, -286.760) (-12.680, -187.806, -286.714) ( 0.59, 0.01, 0.02)
178: angle (-31.273, 4.375, 0.135) (-31.263, 4.379, 0.144) ( 0.03, 0.11, 0.12)
178: torsion ( 0.549, 2.943, -1.961) ( 0.549, 2.945, -1.961) ( 0.00, 0.06, 0.04)
178: vdw ( 4.325, 1.921, 4.143) ( 4.325, 1.921, 4.143) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 4 (-335.251, 62.938, 0.691) (-335.166, 62.974, 0.761) ( 0.03, 0.06, 4.83)
178: bond (-352.029, 66.166, 0.717) (-351.957, 66.195, 0.779) ( 0.02, 0.04, 4.44)
178: angle ( 14.375, -2.725, -0.053) ( 14.387, -2.720, -0.046) ( 0.08, 0.18, 0.04)
178: torsion ( -0.006, -0.053, 0.030) ( -0.006, -0.051, 0.031) ( 0.00, 0.01, 0.00)
178: vdw ( 2.409, -0.450, -0.003) ( 2.409, -0.450, -0.003) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 5 ( 27.195, 180.390, 283.496) ( 27.286, 180.416, 283.552) ( 0.33, 0.01, 0.02)
178: bond ( 55.263, 179.325, 285.907) ( 55.344, 179.345, 285.953) ( 0.15, 0.01, 0.02)
178: angle (-30.880, 7.204, -0.115) (-30.869, 7.209, -0.105) ( 0.03, 0.07, 0.11)
178: torsion ( -0.520, -2.785, 1.852) ( -0.520, -2.783, 1.852) ( 0.00, 0.06, 0.04)
178: vdw ( 3.332, -3.355, -4.148) ( 3.332, -3.355, -4.148) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 6 ( 58.413, -98.539, -133.073) ( 58.501, -98.509, -133.020) ( 0.15, 0.03, 0.04)
178: bond ( 96.824, -96.564, -117.957) ( 96.897, -96.541, -117.916) ( 0.08, 0.02, 0.04)
178: angle (-33.075, -3.298, -14.167) (-33.061, -3.294, -14.157) ( 0.04, 0.14, 0.07)
178: torsion ( 0.134, 0.729, -0.489) ( 0.134, 0.731, -0.488) ( 0.00, 0.14, 0.04)
178: vdw ( -5.469, 0.595, -0.460) ( -5.469, 0.595, -0.460) ( 0.00, 0.00, 0.01)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 7 (101.790, -18.208, -0.641) (101.875, -18.136, -0.611) ( 0.08, 0.40, 1.91)
178: bond (101.062, -18.055, -0.655) (101.135, -17.991, -0.631) ( 0.07, 0.35, 1.52)
178: angle ( 0.148, -0.048, 0.023) ( 0.161, -0.040, 0.028) ( 0.18, 0.04, 0.01)
178: torsion ( -0.000, -0.002, 0.001) ( -0.000, -0.002, 0.002) ( 0.00, 0.00, 0.00)
178: vdw ( 0.581, -0.104, -0.010) ( 0.581, -0.103, -0.010) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 8 (-138.785, -13.091, 23.815) (-138.689, -13.035, 23.838) ( 0.07, 0.42, 0.10)
178: bond (-140.778, 3.720, 13.499) (-140.696, 3.765, 13.516) ( 0.06, 1.22, 0.13)
178: angle ( 6.594, -24.351, 13.745) ( 6.606, -24.342, 13.748) ( 0.19, 0.04, 0.02)
178: torsion ( 0.047, 0.249, 0.418) ( 0.047, 0.250, 0.420) ( 0.00, 0.02, 0.09)
178: vdw ( -4.485, 7.790, -4.162) ( -4.485, 7.790, -4.162) ( 0.00, 0.00, 0.00)
178: electro ( -0.162, -0.498, 0.315) ( -0.162, -0.498, 0.315) ( 0.00, 0.00, 0.00)
178: 9 (299.960, -16.422, -23.891) (300.048, -16.362, -23.869) ( 0.03, 0.36, 0.09)
178: bond (133.911, -45.712, 12.147) (133.988, -45.663, 12.163) ( 0.06, 0.11, 0.13)
178: angle (160.936, 23.671, -32.124) (160.948, 23.681, -32.121) ( 0.01, 0.04, 0.01)
178: torsion ( -0.001, -0.006, -0.011) ( -0.001, -0.006, -0.009) ( 0.00, 0.00, 0.00)
178: vdw ( 5.102, 6.209, -4.249) ( 5.102, 6.209, -4.249) ( 0.00, 0.00, 0.00)
178: electro ( 0.012, -0.584, 0.346) ( 0.012, -0.584, 0.346) ( 0.00, 0.00, 0.00)
178: 10 (-233.469, 43.737, 0.095) (-233.425, 43.797, 0.119) ( 0.02, 0.14, 0.23)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nd7_pny.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ndm_3nd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3neo_g24.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nf6_imv.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nf7_ciw.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nf8_cdq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nf9_cd9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nfa_cbj.sdf
178: bond (-36.748, 6.966, -0.083) (-36.717, 7.023, -0.062) ( 0.08, 0.82, 0.18)
178: angle (-198.893, 37.174, 0.174) (-198.881, 37.176, 0.175) ( 0.01, 0.01, 0.02)
178: torsion ( 0.001, 0.004, 0.006) ( 0.001, 0.004, 0.007) ( 0.00, 0.00, 0.00)
178: vdw ( 2.172, -0.406, -0.002) ( 2.172, -0.406, -0.002) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 11 (283.908, -93.274, 23.554) (284.004, -93.222, 23.576) ( 0.03, 0.06, 0.09)
178: bond (139.738, -5.983, -12.161) (139.823, -5.943, -12.145) ( 0.06, 0.68, 0.13)
178: angle (141.433, -80.187, 31.834) (141.444, -80.176, 31.838) ( 0.01, 0.01, 0.01)
178: torsion ( -0.002, -0.009, -0.016) ( -0.002, -0.009, -0.014) ( 0.00, 0.00, 0.00)
178: vdw ( 2.517, -7.635, 4.243) ( 2.517, -7.635, 4.243) ( 0.00, 0.00, 0.00)
178: electro ( 0.221, 0.540, -0.346) ( 0.221, 0.540, -0.346) ( 0.00, 0.00, 0.00)
178: 12 (-122.480, 60.874, -23.086) (-122.391, 60.937, -23.063) ( 0.07, 0.10, 0.10)
178: bond (-130.580, 46.096, -12.840) (-130.504, 46.148, -12.823) ( 0.06, 0.11, 0.14)
178: angle ( 15.105, 20.142, -13.695) ( 15.117, 20.151, -13.692) ( 0.08, 0.05, 0.02)
178: torsion ( -0.045, -0.242, -0.407) ( -0.045, -0.241, -0.405) ( 0.00, 0.02, 0.09)
178: vdw ( -6.987, -5.645, 4.172) ( -6.987, -5.645, 4.172) ( 0.00, 0.00, 0.00)
178: electro ( 0.029, 0.523, -0.315) ( 0.029, 0.523, -0.315) ( 0.00, 0.00, 0.00)
178: 13 ( -9.925, 12.224, -6.238) ( -9.911, 12.239, -6.231) ( 0.14, 0.12, 0.11)
178: bond ( 4.051, 4.454, -3.122) ( 4.061, 4.467, -3.116) ( 0.26, 0.28, 0.20)
178: angle (-11.210, 7.819, -3.395) (-11.207, 7.821, -3.395) ( 0.03, 0.02, 0.01)
178: torsion ( -0.006, -0.030, -0.051) ( -0.006, -0.030, -0.050) ( 0.00, 0.00, 0.00)
178: vdw ( -1.943, -0.290, 0.399) ( -1.943, -0.290, 0.399) ( 0.01, 0.00, 0.00)
178: electro ( -0.817, 0.271, -0.069) ( -0.817, 0.271, -0.069) ( 0.00, 0.00, 0.00)
178: 14 (-58.101, -7.908, 11.227) (-58.092, -7.888, 11.233) ( 0.02, 0.25, 0.06)
178: bond ( -5.451, 10.771, -5.813) ( -5.446, 10.790, -5.808) ( 0.09, 0.17, 0.09)
178: angle (-55.786, -18.776, 17.425) (-55.782, -18.776, 17.426) ( 0.01, 0.00, 0.00)
178: torsion ( 0.002, 0.013, 0.021) ( 0.002, 0.013, 0.022) ( 0.00, 0.00, 0.00)
178: vdw ( 2.316, 0.076, -0.310) ( 2.316, 0.076, -0.310) ( 0.00, 0.00, 0.00)
178: electro ( 0.817, 0.009, -0.097) ( 0.817, 0.009, -0.097) ( 0.00, 0.00, 0.00)
178: 15 ( 76.256, 52.092, 107.712) ( 76.305, 52.140, 107.761) ( 0.06, 0.09, 0.05)
178: bond ( 35.609, 26.240, 49.457) ( 35.644, 26.277, 49.494) ( 0.10, 0.14, 0.07)
178: angle ( 39.337, 26.345, 57.041) ( 39.351, 26.356, 57.052) ( 0.03, 0.04, 0.02)
178: torsion ( -0.132, -0.717, 0.478) ( -0.132, -0.716, 0.478) ( 0.00, 0.02, 0.01)
178: vdw ( 1.442, 0.223, 0.737) ( 1.442, 0.223, 0.737) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 16 ( 44.286, -8.269, 0.021) ( 44.306, -8.267, 0.025) ( 0.05, 0.03, 0.01)
178: bond ( 44.465, -8.332, -0.027) ( 44.486, -8.331, -0.027) ( 0.05, 0.01, 0.00)
178: angle ( 0.006, 0.030, 0.046) ( 0.006, 0.032, 0.049) ( 0.00, 0.00, 0.02)
178: torsion ( -0.001, -0.003, 0.002) ( -0.000, -0.003, 0.002) ( 0.00, 0.00, 0.00)
178: vdw ( -0.185, 0.035, 0.000) ( -0.185, 0.035, 0.001) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 17 ( 11.070, -26.992, -37.858) ( 11.079, -26.985, -37.845) ( 0.08, 0.03, 0.03)
178: bond ( 20.382, -27.254, -35.045) ( 20.386, -27.248, -35.034) ( 0.02, 0.02, 0.03)
178: angle ( 9.567, 1.260, 4.588) ( 9.572, 1.261, 4.589) ( 0.05, 0.01, 0.02)
178: torsion ( -0.026, -0.136, 0.091) ( -0.026, -0.136, 0.091) ( 0.00, 0.00, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nfb_oae.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nfr_ewq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nhf_vvv.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nhj_a2z.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nhk_vap.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nhl_ytr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nhp_hgz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nhr_rzw.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nhu_m42.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nhw_zxz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nhy_a7b.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nif_nif.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nj1_pyv.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nj4_afx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3njo_p2m.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3njq_njq.sdf
178: vdw (-18.853, -0.862, -7.491) (-18.852, -0.862, -7.491) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 18 ( 51.986, -76.293, -107.219) ( 52.034, -76.245, -107.170) ( 0.09, 0.06, 0.05)
178: bond ( 23.428, -37.115, -49.146) ( 23.463, -37.078, -49.109) ( 0.15, 0.10, 0.08)
178: angle ( 27.171, -39.113, -56.891) ( 27.184, -39.102, -56.879) ( 0.05, 0.03, 0.02)
178: torsion ( 0.125, 0.664, -0.443) ( 0.125, 0.664, -0.443) ( 0.00, 0.02, 0.01)
178: vdw ( 1.262, -0.729, -0.739) ( 1.262, -0.729, -0.739) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 19 ( 20.224, 21.241, 37.963) ( 20.235, 21.245, 37.975) ( 0.06, 0.02, 0.03)
178: bond ( 29.019, 18.087, 35.138) ( 29.026, 18.090, 35.149) ( 0.03, 0.02, 0.03)
178: angle ( 8.429, -4.622, -4.586) ( 8.432, -4.621, -4.585) ( 0.04, 0.02, 0.02)
178: torsion ( 0.025, 0.137, -0.092) ( 0.025, 0.138, -0.092) ( 0.00, 0.00, 0.00)
178: vdw (-17.249, 7.639, 7.504) (-17.249, 7.639, 7.504) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 20 (-13.482, -7.871, 6.229) (-13.474, -7.850, 6.236) ( 0.06, 0.26, 0.11)
178: bond ( 2.196, -5.711, 3.136) ( 2.199, -5.691, 3.142) ( 0.14, 0.35, 0.19)
178: angle (-13.116, -3.204, 3.373) (-13.111, -3.203, 3.373) ( 0.04, 0.01, 0.01)
178: torsion ( 0.005, 0.027, 0.046) ( 0.005, 0.027, 0.046) ( 0.00, 0.00, 0.00)
178: vdw ( -1.707, 0.973, -0.396) ( -1.707, 0.973, -0.396) ( 0.01, 0.00, 0.00)
178: electro ( -0.859, 0.043, 0.071) ( -0.859, 0.043, 0.071) ( 0.00, 0.00, 0.00)
178: 21 (-51.233, 28.537, -11.269) (-51.218, 28.550, -11.263) ( 0.03, 0.05, 0.06)
178: bond ( -8.828, -7.962, 5.713) ( -8.815, -7.951, 5.718) ( 0.15, 0.13, 0.10)
178: angle (-45.295, 37.720, -17.368) (-45.293, 37.722, -17.368) ( 0.01, 0.01, 0.00)
178: torsion ( -0.002, -0.009, -0.016) ( -0.002, -0.009, -0.015) ( 0.00, 0.00, 0.00)
178: vdw ( 2.132, -0.908, 0.306) ( 2.132, -0.908, 0.306) ( 0.00, 0.00, 0.00)
178: electro ( 0.759, -0.304, 0.096) ( 0.759, -0.304, 0.096) ( 0.00, 0.00, 0.00)
178: 22 ( 24.108, -32.847, -9.947) ( 24.118, -32.831, -9.938) ( 0.04, 0.05, 0.10)
178: bond ( 14.454, -21.636, 14.894) ( 14.460, -21.622, 14.901) ( 0.04, 0.07, 0.05)
178: angle ( 9.873, -11.881, -26.823) ( 9.876, -11.879, -26.820) ( 0.03, 0.01, 0.01)
178: torsion ( -0.023, -0.003, 0.019) ( -0.023, -0.003, 0.019) ( 0.00, 0.00, 0.00)
178: vdw ( -0.195, 0.672, 1.962) ( -0.195, 0.672, 1.962) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 23 ( 27.579, 2.612, -28.301) ( 27.594, 2.626, -28.294) ( 0.05, 0.53, 0.02)
178: bond ( 19.888, 19.685, -11.092) ( 19.900, 19.697, -11.088) ( 0.06, 0.06, 0.03)
178: angle ( 7.749, -17.983, -18.033) ( 7.752, -17.981, -18.030) ( 0.03, 0.01, 0.02)
178: torsion ( 0.020, -0.022, -0.003) ( 0.020, -0.022, -0.003) ( 0.00, 0.00, 0.00)
178: vdw ( -0.078, 0.933, 0.827) ( -0.078, 0.933, 0.827) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 24 (-28.691, 9.540, 6.093) (-28.680, 9.549, 6.107) ( 0.04, 0.10, 0.23)
178: bond (-16.080, 13.930, 19.010) (-16.071, 13.937, 19.022) ( 0.05, 0.05, 0.06)
178: angle (-34.103, -6.913, -23.751) (-34.101, -6.910, -23.749) ( 0.01, 0.04, 0.01)
178: torsion ( 0.003, 0.026, -0.016) ( 0.003, 0.026, -0.016) ( 0.00, 0.00, 0.00)
178: vdw ( 21.489, 2.497, 10.850) ( 21.489, 2.497, 10.850) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 25 ( 34.410, 22.071, 9.571) ( 34.426, 22.081, 9.580) ( 0.05, 0.04, 0.10)
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61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nko_nko.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nkq_nkq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nkr_nkr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nlb_5be.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nld_jss.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nlt_3xf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nlu_3xb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nlv_3xa.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nly_3xc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nly_h4b.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nlz_3xd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nm0_3xe.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nmq_7pp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nn7_bxa.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nnu_edb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nnv_437.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nny_59r.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nod_sci.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nox_6a5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3npr_ps7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nq9_oca.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nr9_nr9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nri_dh7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nrm_nrm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ns1_pm6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ns9_ns9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nsg_tam.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nsq_chz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nt5_ise.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ntb_t1n.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nte_i3m.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ntg_d72.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ntp_rzd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nty_5p3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ntz_3tz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nu0_3tu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nun_jmz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nup_3nu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nus_jnz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nuu_joz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nux_3nv.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nuy_jpz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nvz_i3a.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nw2_mpw.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nw5_lgx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nw6_lgw.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nw7_lgv.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nw9_637.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nwb_659.sdf
178: bond ( 21.393, 15.082, -15.096) ( 21.407, 15.089, -15.089) ( 0.06, 0.05, 0.05)
178: angle ( 13.456, 7.526, 26.619) ( 13.458, 7.528, 26.622) ( 0.02, 0.04, 0.01)
178: torsion ( -0.019, 0.010, -0.017) ( -0.019, 0.010, -0.017) ( 0.00, 0.00, 0.00)
178: vdw ( -0.421, -0.547, -1.936) ( -0.421, -0.546, -1.936) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 26 (-30.400, 1.530, -6.272) (-30.384, 1.535, -6.258) ( 0.05, 0.35, 0.23)
178: bond (-20.249, -7.300, -19.136) (-20.236, -7.298, -19.124) ( 0.07, 0.02, 0.06)
178: angle (-29.255, 18.971, 23.710) (-29.253, 18.975, 23.712) ( 0.01, 0.02, 0.01)
178: torsion ( -0.006, -0.023, 0.014) ( -0.006, -0.023, 0.014) ( 0.00, 0.00, 0.00)
178: vdw ( 19.109, -10.119, -10.861) ( 19.110, -10.119, -10.861) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 27 ( 25.004, -12.499, 28.368) ( 25.011, -12.478, 28.375) ( 0.03, 0.17, 0.02)
178: bond ( 11.583, -25.719, 11.135) ( 11.587, -25.699, 11.138) ( 0.03, 0.08, 0.03)
178: angle ( 13.816, 14.065, 18.075) ( 13.820, 14.066, 18.078) ( 0.02, 0.01, 0.02)
178: torsion ( 0.024, 0.012, 0.003) ( 0.024, 0.012, 0.003) ( 0.00, 0.00, 0.00)
178: vdw ( -0.420, -0.856, -0.844) ( -0.420, -0.856, -0.844) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: ok 34 # gradients
178: ok 35 # energy
178:
178: V A L I D A T E G R A D I E N T S
178:
178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
178: ----------------------------------------------------------------------------------------
178: 1 (1369.371, 1195.430, 1995.217) (1369.423, 1195.454, 1995.268) ( 0.00, 0.00, 0.00)
178: bond (1461.461, 1275.601, 2025.255) (1461.505, 1275.614, 2025.297) ( 0.00, 0.00, 0.00)
178: angle (-94.800, -75.151, -31.579) (-94.792, -75.141, -31.571) ( 0.01, 0.01, 0.03)
178: torsion ( 2.079, -6.467, 0.470) ( 2.079, -6.467, 0.470) ( 0.00, 0.01, 0.00)
178: vdw ( 0.631, 1.447, 1.072) ( 0.631, 1.447, 1.072) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 2 (-181.675, 105.621, 179.573) (-181.622, 105.667, 179.622) ( 0.03, 0.04, 0.03)
178: bond (-148.144, 60.423, 102.210) (-148.102, 60.459, 102.246) ( 0.03, 0.06, 0.04)
178: angle (-28.350, 45.228, 69.391) (-28.340, 45.238, 69.404) ( 0.04, 0.02, 0.02)
178: torsion ( -1.446, 1.438, 1.670) ( -1.446, 1.438, 1.670) ( 0.02, 0.03, 0.02)
178: vdw ( -3.735, -1.468, 6.302) ( -3.735, -1.468, 6.302) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 3 (-132.371, -161.041, 125.197) (-132.323, -160.993, 125.249) ( 0.04, 0.03, 0.04)
178: bond (-94.820, -119.067, 105.652) (-94.784, -119.030, 105.693) ( 0.04, 0.03, 0.04)
178: angle (-31.282, -40.683, 10.602) (-31.271, -40.672, 10.611) ( 0.03, 0.03, 0.09)
178: torsion ( -1.488, -1.816, 0.312) ( -1.488, -1.815, 0.312) ( 0.03, 0.03, 0.01)
178: vdw ( -4.780, 0.524, 8.632) ( -4.780, 0.524, 8.632) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 4 (-15.902, 115.758, 12.897) (-15.857, 115.778, 12.945) ( 0.29, 0.02, 0.38)
178: bond (-28.066, 85.668, -9.634) (-28.027, 85.679, -9.591) ( 0.14, 0.01, 0.44)
178: angle ( 14.028, 26.175, 23.400) ( 14.034, 26.182, 23.406) ( 0.04, 0.03, 0.03)
178: torsion ( -1.256, 4.948, 0.115) ( -1.256, 4.948, 0.116) ( 0.02, 0.01, 0.00)
178: vdw ( -0.608, -1.032, -0.985) ( -0.608, -1.032, -0.985) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
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178: bond (141.110, -61.763, -102.053) (141.152, -61.727, -102.017) ( 0.03, 0.06, 0.04)
178: angle ( 26.086, -27.000, -36.336) ( 26.097, -26.991, -36.325) ( 0.04, 0.03, 0.03)
178: torsion ( 0.894, -1.212, -1.769) ( 0.894, -1.211, -1.768) ( 0.03, 0.04, 0.02)
178: vdw ( 8.855, 3.859, -2.837) ( 8.855, 3.859, -2.837) ( 0.00, 0.00, 0.01)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 6 (157.851, 189.819, -117.633) (157.899, 189.868, -117.581) ( 0.03, 0.03, 0.04)
178: bond ( 96.212, 121.860, -105.322) ( 96.248, 121.897, -105.281) ( 0.04, 0.03, 0.04)
178: angle ( 52.701, 64.745, -8.770) ( 52.712, 64.757, -8.760) ( 0.02, 0.02, 0.11)
178: torsion ( 1.075, 2.443, -0.727) ( 1.075, 2.444, -0.727) ( 0.04, 0.02, 0.02)
178: vdw ( 7.863, 0.770, -2.813) ( 7.863, 0.770, -2.813) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 7 (-133.686, -119.156, -187.980) (-133.636, -119.106, -187.928) ( 0.04, 0.04, 0.03)
178: bond (-85.996, -97.284, -126.688) (-85.958, -97.245, -126.649) ( 0.04, 0.04, 0.03)
178: angle (-41.435, -21.293, -53.864) (-41.424, -21.281, -53.852) ( 0.03, 0.05, 0.02)
178: torsion ( -0.017, 0.011, 0.003) ( -0.017, 0.011, 0.003) ( 0.00, 0.00, 0.00)
178: vdw ( -6.238, -0.590, -7.431) ( -6.238, -0.590, -7.430) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 8 (1573.982, -2052.237, -2187.666) (1574.030, -2052.177, -2187.611) ( 0.00, 0.00, 0.00)
178: bond (1548.366, -2060.217, -2183.958) (1548.400, -2060.170, -2183.914) ( 0.00, 0.00, 0.00)
178: angle ( 19.787, 7.107, -6.660) ( 19.801, 7.120, -6.649) ( 0.07, 0.18, 0.17)
178: torsion ( -1.000, 2.025, -1.521) ( -1.000, 2.025, -1.521) ( 0.00, 0.00, 0.02)
178: vdw ( 2.318, 1.078, 4.865) ( 2.318, 1.078, 4.865) ( 0.01, 0.01, 0.00)
178: electro ( 4.512, -2.230, -0.392) ( 4.512, -2.230, -0.392) ( 0.00, 0.00, 0.00)
178: 9 ( -7.983, -41.507, -35.682) ( -7.977, -41.500, -35.661) ( 0.07, 0.02, 0.06)
178: bond ( 4.870, 5.245, -14.381) ( 4.872, 5.247, -14.361) ( 0.05, 0.05, 0.14)
178: angle (-15.868, -48.162, -22.980) (-15.864, -48.158, -22.979) ( 0.02, 0.01, 0.00)
178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: vdw ( 3.787, 0.954, 0.884) ( 3.787, 0.954, 0.884) ( 0.00, 0.00, 0.00)
178: electro ( -0.772, 0.456, 0.795) ( -0.772, 0.456, 0.795) ( 0.00, 0.00, 0.00)
178: 10 ( 27.594, -14.399, -46.283) ( 27.599, -14.375, -46.279) ( 0.02, 0.17, 0.01)
178: bond ( 1.010, -10.223, 1.585) ( 1.011, -10.199, 1.586) ( 0.03, 0.24, 0.04)
178: angle ( 30.378, -4.575, -48.799) ( 30.382, -4.575, -48.795) ( 0.01, 0.00, 0.01)
178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: vdw ( -1.850, 0.228, 1.522) ( -1.850, 0.228, 1.522) ( 0.01, 0.00, 0.01)
178: electro ( -1.944, 0.171, -0.592) ( -1.944, 0.171, -0.592) ( 0.00, 0.00, 0.00)
178: 11 (-2877.194, 780.290, 282.207) (-2877.127, 780.387, 282.225) ( 0.00, 0.01, 0.01)
178: bond (-2944.764, 766.776, 249.933) (-2944.709, 766.863, 249.945) ( 0.00, 0.01, 0.01)
178: angle ( 71.107, 12.851, 27.872) ( 71.119, 12.861, 27.874) ( 0.02, 0.07, 0.01)
178: torsion ( 0.047, -0.634, 2.789) ( 0.047, -0.634, 2.791) ( 0.00, 0.01, 0.08)
178: vdw ( -3.584, 1.297, 1.614) ( -3.584, 1.297, 1.614) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 12 (-70.944, -46.432, -11.513) (-70.859, -46.350, -11.506) ( 0.12, 0.18, 0.07)
178: bond (-73.273, -87.425, -19.694) (-73.200, -87.355, -19.690) ( 0.10, 0.08, 0.02)
178: angle ( 8.092, 43.087, 10.723) ( 8.105, 43.099, 10.723) ( 0.15, 0.03, 0.01)
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178: torsion ( -0.013, 0.501, -2.331) ( -0.013, 0.501, -2.328) ( 0.00, 0.01, 0.13)
178: vdw ( -4.596, -4.209, -1.153) ( -4.596, -4.209, -1.153) ( 0.00, 0.00, 0.00)
178: electro ( -1.154, 1.614, 0.942) ( -1.154, 1.614, 0.942) ( 0.00, 0.00, 0.00)
178: 13 (103.292, -167.482, -50.570) (103.394, -167.413, -50.562) ( 0.10, 0.04, 0.02)
178: bond (101.082, -18.155, -7.464) (101.171, -18.100, -7.460) ( 0.09, 0.30, 0.06)
178: angle ( 10.732, -148.703, -38.696) ( 10.745, -148.689, -38.695) ( 0.12, 0.01, 0.00)
178: torsion ( -0.027, 0.546, -2.011) ( -0.027, 0.546, -2.008) ( 0.00, 0.01, 0.15)
178: vdw ( -8.577, -1.464, -3.092) ( -8.577, -1.463, -3.092) ( 0.00, 0.02, 0.00)
178: electro ( 0.082, 0.294, 0.693) ( 0.082, 0.294, 0.693) ( 0.00, 0.00, 0.00)
178: 14 (-340.783, 244.004, 103.856) (-340.702, 244.105, 103.865) ( 0.02, 0.04, 0.01)
178: bond (-242.685, 169.679, 51.566) (-242.620, 169.756, 51.571) ( 0.03, 0.05, 0.01)
178: angle (-90.118, 80.283, 38.870) (-90.102, 80.306, 38.871) ( 0.02, 0.03, 0.00)
178: torsion ( 0.878, -3.052, 21.109) ( 0.878, -3.052, 21.112) ( 0.00, 0.01, 0.02)
178: vdw ( -8.858, -2.905, -7.690) ( -8.858, -2.905, -7.689) ( 0.00, 0.01, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 15 (-73.315, -132.854, -48.254) (-73.221, -132.766, -48.244) ( 0.13, 0.07, 0.02)
178: bond (-57.772, -173.544, -48.927) (-57.694, -173.468, -48.921) ( 0.14, 0.04, 0.01)
178: angle (-12.260, 33.289, 10.647) (-12.246, 33.300, 10.648) ( 0.12, 0.03, 0.01)
178: torsion ( -0.061, 1.973, -7.707) ( -0.061, 1.974, -7.705) ( 0.00, 0.01, 0.04)
178: vdw ( -3.222, 5.428, -2.267) ( -3.221, 5.428, -2.267) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 16 ( 35.176, 96.616, 32.145) ( 35.277, 96.684, 32.153) ( 0.28, 0.07, 0.03)
178: bond (107.267, 64.420, 20.261) (107.355, 64.475, 20.266) ( 0.08, 0.09, 0.02)
178: angle (-66.999, 27.788, 6.767) (-66.988, 27.800, 6.768) ( 0.02, 0.04, 0.01)
178: torsion ( 0.086, -0.719, 3.121) ( 0.086, -0.718, 3.124) ( 0.00, 0.01, 0.10)
178: vdw ( -3.557, 6.031, 1.619) ( -3.557, 6.031, 1.619) ( 0.00, 0.00, 0.00)
178: electro ( -1.620, -0.904, 0.376) ( -1.620, -0.904, 0.376) ( 0.00, 0.00, 0.00)
178: 17 ( 72.990, -38.251, -125.567) ( 73.023, -38.214, -125.562) ( 0.05, 0.10, 0.00)
178: bond ( 76.533, 48.205, -2.919) ( 76.562, 48.230, -2.920) ( 0.04, 0.05, 0.01)
178: angle ( 44.783, 15.169, -6.917) ( 44.787, 15.180, -6.916) ( 0.01, 0.07, 0.02)
178: torsion ( -4.190, -0.869, -11.772) ( -4.190, -0.869, -11.770) ( 0.00, 0.01, 0.02)
178: vdw (-44.136, -100.757, -103.958) (-44.136, -100.754, -103.956) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 18 (119.639, -56.704, -193.548) (119.684, -56.658, -193.499) ( 0.04, 0.08, 0.03)
178: bond ( 90.494, -62.887, -134.670) ( 90.528, -62.851, -134.631) ( 0.04, 0.06, 0.03)
178: angle ( 7.958, 4.349, -58.658) ( 7.967, 4.359, -58.648) ( 0.11, 0.23, 0.02)
178: torsion ( 6.994, 0.785, -1.421) ( 6.994, 0.785, -1.420) ( 0.01, 0.02, 0.05)
178: vdw ( 14.194, 1.049, 1.201) ( 14.194, 1.049, 1.201) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 19 (-28.867, -137.080, 213.252) (-28.819, -137.032, 213.302) ( 0.17, 0.04, 0.02)
178: bond ( -2.959, -76.425, 133.671) ( -2.923, -76.388, 133.709) ( 1.23, 0.05, 0.03)
178: angle (-21.380, -58.465, 80.090) (-21.369, -58.454, 80.102) ( 0.05, 0.02, 0.02)
178: torsion ( -6.308, -1.853, -1.783) ( -6.308, -1.852, -1.783) ( 0.01, 0.02, 0.01)
178: vdw ( 1.781, -0.337, 1.274) ( 1.781, -0.337, 1.274) ( 0.00, 0.00, 0.00)
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178: 20 (207.909, -466.263, 79.993) (207.985, -466.174, 80.005) ( 0.04, 0.02, 0.01)
178: bond (182.230, -600.186, 98.639) (182.294, -600.111, 98.647) ( 0.04, 0.01, 0.01)
178: angle ( 30.140, 138.056, -17.107) ( 30.152, 138.069, -17.105) ( 0.04, 0.01, 0.01)
178: torsion ( -1.300, 0.946, 0.552) ( -1.300, 0.946, 0.554) ( 0.03, 0.01, 0.12)
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178: 21 (264.766, 1019.746, 41.828) (264.807, 1019.826, 41.835) ( 0.02, 0.01, 0.02)
178: bond (243.258, 971.230, 40.076) (243.286, 971.307, 40.079) ( 0.01, 0.01, 0.01)
178: angle ( 14.169, 42.623, 0.148) ( 14.181, 42.625, 0.150) ( 0.08, 0.01, 0.03)
178: torsion ( -1.329, 0.222, 3.722) ( -1.329, 0.222, 3.723) ( 0.02, 0.00, 0.04)
178: vdw ( 8.669, 5.671, -2.118) ( 8.669, 5.671, -2.118) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 22 (-402.004, -170.741, -141.440) (-401.917, -170.640, -141.423) ( 0.02, 0.06, 0.01)
178: bond (-503.192, -178.190, -182.315) (-503.117, -178.102, -182.302) ( 0.02, 0.05, 0.01)
178: angle (102.277, 0.774, 39.469) (102.288, 0.786, 39.470) ( 0.01, 0.93, 0.00)
178: torsion ( -0.534, 0.081, 1.258) ( -0.533, 0.081, 1.261) ( 0.02, 0.00, 0.24)
178: vdw ( -0.555, 6.594, 0.148) ( -0.555, 6.594, 0.148) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 23 (265.191, -645.691, 142.343) (265.272, -645.583, 142.360) ( 0.03, 0.02, 0.01)
178: bond (398.592, -719.663, 195.944) (398.659, -719.565, 195.956) ( 0.02, 0.01, 0.01)
178: angle (-135.752, 68.646, -51.584) (-135.740, 68.656, -51.583) ( 0.01, 0.01, 0.00)
178: torsion ( 0.753, -0.118, -2.003) ( 0.754, -0.118, -2.000) ( 0.04, 0.00, 0.18)
178: vdw ( 1.598, 5.444, -0.014) ( 1.598, 5.444, -0.014) ( 0.01, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 24 (-80.570, 704.233, -74.510) (-80.507, 704.325, -74.494) ( 0.08, 0.01, 0.02)
178: bond ( 93.805, 555.868, 4.190) ( 93.859, 555.946, 4.203) ( 0.06, 0.01, 0.31)
178: angle (-173.921, 150.290, -79.824) (-173.912, 150.303, -79.823) ( 0.01, 0.01, 0.00)
178: torsion ( -0.452, 0.056, 1.226) ( -0.452, 0.056, 1.228) ( 0.02, 0.00, 0.21)
178: vdw ( -0.003, -1.981, -0.103) ( -0.003, -1.981, -0.103) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 25 (138.634, -255.892, 72.775) (138.719, -255.822, 72.790) ( 0.06, 0.03, 0.02)
178: bond ( 78.315, 129.261, 21.824) ( 78.391, 129.313, 21.836) ( 0.10, 0.04, 0.06)
178: angle ( 56.522, -381.810, 49.106) ( 56.530, -381.791, 49.107) ( 0.01, 0.00, 0.00)
178: torsion ( 0.678, 0.012, -1.874) ( 0.679, 0.012, -1.871) ( 0.03, 0.00, 0.13)
178: vdw ( 2.878, -4.540, 3.180) ( 2.878, -4.540, 3.180) ( 0.00, 0.01, 0.00)
178: electro ( 0.241, 1.185, 0.538) ( 0.241, 1.185, 0.538) ( 0.00, 0.00, 0.00)
178: 26 (-136.091, -340.547, -47.481) (-136.024, -340.460, -47.468) ( 0.05, 0.03, 0.03)
178: bond (-101.762, -361.165, -9.618) (-101.706, -361.091, -9.610) ( 0.06, 0.02, 0.08)
178: angle (-38.960, 23.208, -34.425) (-38.950, 23.221, -34.422) ( 0.03, 0.06, 0.01)
178: torsion ( 3.895, -1.182, -10.458) ( 3.895, -1.182, -10.457) ( 0.01, 0.01, 0.02)
178: vdw ( 0.737, -1.408, 7.021) ( 0.737, -1.408, 7.021) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 27 (392.416, -128.937, 160.507) (392.479, -128.885, 160.518) ( 0.02, 0.04, 0.01)
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178: bond (379.882, -144.919, 155.173) (379.943, -144.876, 155.182) ( 0.02, 0.03, 0.01)
178: angle ( 14.261, 17.407, 2.817) ( 14.264, 17.416, 2.818) ( 0.02, 0.05, 0.04)
178: torsion ( -1.305, 0.304, 3.355) ( -1.305, 0.304, 3.356) ( 0.01, 0.00, 0.02)
178: vdw ( -0.422, -1.729, -0.838) ( -0.422, -1.729, -0.838) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 28 (1315.146, -74.669, 493.336) (1315.206, -74.577, 493.354) ( 0.00, 0.12, 0.00)
178: bond (1185.804, 92.689, 432.055) (1185.856, 92.772, 432.069) ( 0.00, 0.09, 0.00)
178: angle (130.865, -167.104, 60.684) (130.874, -167.094, 60.687) ( 0.01, 0.01, 0.00)
178: torsion ( -0.460, 0.082, 1.241) ( -0.460, 0.082, 1.242) ( 0.01, 0.00, 0.11)
178: vdw ( -1.064, -0.337, -0.644) ( -1.064, -0.337, -0.644) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 29 (-407.489, 229.581, -174.705) (-407.472, 229.589, -174.700) ( 0.00, 0.00, 0.00)
178: bond (-428.438, 181.023, -179.396) (-428.422, 181.028, -179.392) ( 0.00, 0.00, 0.00)
178: angle ( 18.109, 47.213, 4.397) ( 18.110, 47.216, 4.397) ( 0.00, 0.01, 0.00)
178: torsion ( 0.211, -0.029, -0.534) ( 0.211, -0.029, -0.534) ( 0.00, 0.00, 0.03)
178: vdw ( 2.629, 1.375, 0.829) ( 2.629, 1.375, 0.829) ( 0.00, 0.01, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 30 (-1375.520, 93.450, -519.145) (-1375.476, 93.506, -519.093) ( 0.00, 0.06, 0.01)
178: bond (-1368.931, 2.598, -509.342) (-1368.899, 2.640, -509.300) ( 0.00, 1.63, 0.01)
178: angle ( -6.421, 89.619, -9.663) ( -6.410, 89.632, -9.653) ( 0.18, 0.01, 0.11)
178: torsion ( -0.024, 0.004, 0.064) ( -0.024, 0.004, 0.065) ( 0.00, 0.00, 0.00)
178: vdw ( -0.144, 1.230, -0.204) ( -0.144, 1.230, -0.204) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 31 (-252.383, 68.712, 72.986) (-252.334, 68.760, 73.032) ( 0.02, 0.07, 0.06)
178: bond (-183.680, 108.332, 28.850) (-183.643, 108.368, 28.887) ( 0.02, 0.03, 0.13)
178: angle (-67.485, -40.784, 37.274) (-67.473, -40.773, 37.283) ( 0.02, 0.03, 0.02)
178: torsion ( -1.634, 0.633, 4.614) ( -1.633, 0.633, 4.614) ( 0.03, 0.02, 0.01)
178: vdw ( 0.416, 0.531, 2.248) ( 0.416, 0.531, 2.248) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 32 ( 26.424, 201.539, -65.524) ( 26.469, 201.589, -65.476) ( 0.17, 0.02, 0.07)
178: bond ( 10.558, 131.097, -37.808) ( 10.594, 131.133, -37.771) ( 0.34, 0.03, 0.10)
178: angle ( 15.093, 68.172, -27.150) ( 15.102, 68.185, -27.140) ( 0.06, 0.02, 0.04)
178: torsion ( 0.521, 3.013, -1.060) ( 0.521, 3.013, -1.060) ( 0.03, 0.02, 0.02)
178: vdw ( 0.252, -0.742, 0.494) ( 0.252, -0.742, 0.494) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 33 ( 5.447, -166.720, -114.957) ( 5.495, -166.670, -114.908) ( 0.89, 0.03, 0.04)
178: bond ( 0.388, -85.303, -71.338) ( 0.425, -85.265, -71.301) ( 1.43, 0.04, 0.05)
178: angle ( 3.800, -80.567, -42.048) ( 3.811, -80.555, -42.036) ( 0.29, 0.02, 0.03)
178: torsion ( 0.744, -0.036, 0.075) ( 0.745, -0.036, 0.076) ( 0.04, 0.00, 0.00)
178: vdw ( 0.514, -0.814, -1.646) ( 0.514, -0.814, -1.646) ( 0.00, 0.00, 0.01)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 34 ( 39.872, -79.602, -11.314) ( 39.879, -79.577, -11.310) ( 0.02, 0.03, 0.04)
178: bond ( 31.505, -86.048, 4.238) ( 31.508, -86.023, 4.238) ( 0.01, 0.03, 0.01)
178: angle ( 12.846, 3.739, -19.615) ( 12.848, 3.740, -19.612) ( 0.02, 0.01, 0.02)
178: torsion ( 2.043, 0.649, -2.011) ( 2.043, 0.649, -2.011) ( 0.00, 0.00, 0.01)
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61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3p6t_sbf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3p6x_c3q.sdf
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61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3p78_p78.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3p79_p79.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3p7a_p7a.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3p7b_p7b.sdf
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61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3p89_89p.sdf
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61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3p8n_l4t.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3p8o_l5t.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3p8p_ln6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3p8x_zyd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3p9j_p9j.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pa3_c70.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pa4_c72.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pa5_c73.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pa9_pj7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pa9_pmp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pah_xde.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pax_3mb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pb8_ahn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pba_zxg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pbb_pbd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pbl_etq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pbz_f02.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pcb_3hb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pce_3hp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pcf_fhb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pch_chb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pci_ihb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pcj_ino.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pck_nno.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pcu_lx8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pcw_fbf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pd4_a3g.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pd8_ha7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pd9_ha5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pdc_zyi.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pdj_3pj.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pdq_kc6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pe1_3ng.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pe2_e1b.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pe6_zyh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pec_zyg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ped_zyf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3peq_3eq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pfp_035.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pfp_036.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pgi_f41.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pgl_rzx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pgq_gy3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3phe_c9a.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3phj_dhk.sdf
178: vdw ( -6.521, 2.057, 6.075) ( -6.521, 2.057, 6.075) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 35 ( 36.284, 22.966, -82.660) ( 36.289, 22.973, -82.636) ( 0.01, 0.03, 0.03)
178: bond ( 21.884, 34.000, -84.579) ( 21.886, 34.004, -84.556) ( 0.01, 0.01, 0.03)
178: angle ( 18.455, -11.667, 0.087) ( 18.458, -11.664, 0.087) ( 0.01, 0.03, 0.00)
178: torsion ( -0.871, 0.454, -0.043) ( -0.871, 0.454, -0.043) ( 0.01, 0.01, 0.00)
178: vdw ( -3.185, 0.179, 1.876) ( -3.184, 0.179, 1.876) ( 0.01, 0.00, 0.01)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 36 ( 88.882, 10.987, -11.983) ( 88.909, 10.992, -11.979) ( 0.03, 0.04, 0.03)
178: bond ( 91.385, -5.329, -13.368) ( 91.412, -5.328, -13.367) ( 0.03, 0.01, 0.01)
178: angle ( -0.040, 18.084, -7.489) ( -0.040, 18.088, -7.487) ( 0.00, 0.02, 0.04)
178: torsion ( 0.028, -1.127, 0.641) ( 0.028, -1.127, 0.641) ( 0.00, 0.01, 0.00)
178: vdw ( -2.490, -0.640, 8.233) ( -2.490, -0.640, 8.234) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 37 ( -4.098, 87.111, -10.557) ( -4.092, 87.137, -10.553) ( 0.14, 0.03, 0.04)
178: bond (-24.076, 86.846, -10.570) (-24.074, 86.872, -10.569) ( 0.01, 0.03, 0.01)
178: angle ( 21.480, 4.731, -10.050) ( 21.483, 4.731, -10.048) ( 0.02, 0.00, 0.03)
178: torsion ( 2.789, 0.583, -1.558) ( 2.789, 0.583, -1.558) ( 0.01, 0.00, 0.00)
178: vdw ( -4.290, -5.049, 11.622) ( -4.290, -5.049, 11.622) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 38 (-23.572, -16.685, 85.626) (-23.567, -16.678, 85.650) ( 0.02, 0.04, 0.03)
178: bond (-20.719, -32.829, 83.983) (-20.718, -32.825, 84.006) ( 0.01, 0.01, 0.03)
178: angle (-11.944, 14.964, 2.903) (-11.941, 14.967, 2.904) ( 0.02, 0.02, 0.02)
178: torsion ( 0.733, -0.743, -0.110) ( 0.733, -0.743, -0.110) ( 0.01, 0.01, 0.00)
178: vdw ( 8.358, 1.923, -1.150) ( 8.359, 1.923, -1.150) ( 0.00, 0.00, 0.01)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 39 (-33.595, 79.887, 14.514) (-33.588, 79.911, 14.518) ( 0.02, 0.03, 0.03)
178: bond (-31.431, 85.012, -4.595) (-31.427, 85.037, -4.594) ( 0.01, 0.03, 0.01)
178: angle (-13.511, -3.912, 19.998) (-13.508, -3.912, 20.001) ( 0.02, 0.01, 0.02)
178: torsion ( -1.754, -0.523, 2.320) ( -1.754, -0.523, 2.321) ( 0.00, 0.00, 0.01)
178: vdw ( 13.101, -0.691, -3.210) ( 13.101, -0.691, -3.210) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 40 (-89.565, -10.449, 25.871) (-89.538, -10.445, 25.875) ( 0.03, 0.04, 0.02)
178: bond (-93.440, 4.720, 14.652) (-93.413, 4.721, 14.653) ( 0.03, 0.01, 0.01)
178: angle ( 1.162, -17.513, 13.046) ( 1.162, -17.510, 13.049) ( 0.01, 0.02, 0.02)
178: torsion ( -0.082, 0.250, -0.606) ( -0.082, 0.250, -0.606) ( 0.00, 0.00, 0.00)
178: vdw ( 2.795, 2.094, -1.222) ( 2.795, 2.094, -1.222) ( 0.00, 0.00, 0.02)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 41 ( 8.560, -87.495, 19.317) ( 8.566, -87.469, 19.321) ( 0.07, 0.03, 0.02)
178: bond ( 25.302, -87.579, 10.941) ( 25.304, -87.554, 10.942) ( 0.01, 0.03, 0.01)
178: angle (-20.325, -4.214, 13.279) (-20.322, -4.213, 13.282) ( 0.02, 0.01, 0.02)
178: torsion ( -1.939, -0.352, 1.667) ( -1.939, -0.352, 1.667) ( 0.01, 0.00, 0.00)
178: vdw ( 5.522, 4.650, -6.571) ( 5.523, 4.650, -6.570) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 42 (-13.989, 74.223, 4.958) (-13.983, 74.249, 4.962) ( 0.04, 0.03, 0.08)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pi5_3p5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pix_027.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3piz_03c.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pj1_lhl.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pj2_04k.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pj3_04l.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pj8_404.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pjc_pjc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pka_y02.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pkc_y08.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pkd_y10.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pld_f90.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pll_f06.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3plz_470.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pm4_f5n.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pml_1gc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pmu_f7l.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pmy_41l.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pn1_ivh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pn3_pn3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pne_8ax.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pnf_8bx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pnh_8cx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3po4_dds.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3poo_s69.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pp0_03q.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pp1_izg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ppk_fni.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ppm_jg1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ppo_dck.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pr2_7mn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pre_3re.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3prf_fp3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pri_fp4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3prz_3rz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ps1_zh2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ps2_zh4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ps3_l53.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ps6_3ps.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3psb_sm6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3psy_rb9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ptg_932.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ptq_nfg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pup_os1.sdf
61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 18 N
61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 26 N
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pvg_k68.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pvu_qrw.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pvw_qrx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pwd_cz0.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pwh_zma.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3px8_jp2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3px9_jp3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pxk_pxk.sdf
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61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3pyh_3yh.sdf
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178: bond (-21.453, 74.914, -3.292) (-21.450, 74.940, -3.291) ( 0.01, 0.03, 0.01)
178: angle ( 14.946, 5.094, 18.557) ( 14.949, 5.094, 18.561) ( 0.02, 0.00, 0.02)
178: torsion ( -0.016, -0.004, 0.014) ( -0.016, -0.004, 0.014) ( 0.00, 0.00, 0.00)
178: vdw ( -7.466, -5.781, -10.321) ( -7.466, -5.781, -10.321) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 43 ( 78.263, -2.252, 8.047) ( 78.290, -2.248, 8.051) ( 0.03, 0.18, 0.06)
178: bond ( 77.211, -4.184, -9.515) ( 77.238, -4.183, -9.514) ( 0.04, 0.01, 0.01)
178: angle ( 3.619, 3.438, 27.860) ( 3.619, 3.442, 27.863) ( 0.00, 0.11, 0.01)
178: torsion ( 0.007, -0.165, 0.126) ( 0.007, -0.165, 0.126) ( 0.00, 0.00, 0.00)
178: vdw ( -2.573, -1.341, -10.424) ( -2.573, -1.341, -10.424) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 44 ( 0.559, -21.658, 75.747) ( 0.565, -21.651, 75.771) ( 0.29, 0.03, 0.03)
178: bond (-15.723, -27.268, 71.326) (-15.722, -27.264, 71.349) ( 0.01, 0.01, 0.03)
178: angle ( 25.339, 8.729, 8.920) ( 25.342, 8.732, 8.921) ( 0.01, 0.04, 0.01)
178: torsion ( 0.198, -0.151, -0.014) ( 0.198, -0.151, -0.014) ( 0.00, 0.00, 0.00)
178: vdw ( -9.254, -2.968, -4.484) ( -9.254, -2.968, -4.484) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 45 ( 64.163, 80.826, 16.856) ( 64.181, 80.843, 16.858) ( 0.03, 0.02, 0.01)
178: bond ( 74.615, 74.402, 16.715) ( 74.629, 74.416, 16.717) ( 0.02, 0.02, 0.01)
178: angle ( -6.637, 6.301, 1.557) ( -6.635, 6.304, 1.557) ( 0.04, 0.04, 0.01)
178: torsion ( -0.008, 0.091, -0.372) ( -0.008, 0.091, -0.371) ( 0.00, 0.00, 0.03)
178: vdw ( -2.955, 0.013, -0.139) ( -2.954, 0.013, -0.139) ( 0.01, 0.00, 0.00)
178: electro ( -0.852, 0.018, -0.906) ( -0.852, 0.018, -0.906) ( 0.00, 0.00, 0.00)
178: 46 (-16.253, 103.541, 27.783) (-16.245, 103.567, 27.786) ( 0.05, 0.03, 0.01)
178: bond (-17.811, 88.988, 23.233) (-17.810, 89.014, 23.235) ( 0.01, 0.03, 0.01)
178: angle ( 54.867, 10.478, 1.919) ( 54.872, 10.478, 1.919) ( 0.01, 0.00, 0.00)
178: torsion ( 0.012, -0.370, 1.425) ( 0.012, -0.370, 1.425) ( 0.00, 0.00, 0.05)
178: vdw (-53.523, 4.113, 1.555) (-53.521, 4.113, 1.555) ( 0.00, 0.00, 0.01)
178: electro ( 0.202, 0.332, -0.349) ( 0.202, 0.332, -0.349) ( 0.00, 0.00, 0.00)
178: 47 ( 46.686, -89.427, -26.362) ( 46.694, -89.402, -26.359) ( 0.02, 0.03, 0.01)
178: bond ( 27.135, -94.224, -26.191) ( 27.138, -94.199, -26.189) ( 0.01, 0.03, 0.01)
178: angle ( 23.097, 6.332, 1.160) ( 23.102, 6.333, 1.160) ( 0.02, 0.01, 0.01)
178: torsion ( -0.042, 0.706, -2.585) ( -0.042, 0.706, -2.584) ( 0.00, 0.00, 0.03)
178: vdw ( -6.905, -1.903, 1.416) ( -6.905, -1.903, 1.416) ( 0.01, 0.00, 0.00)
178: electro ( 3.401, -0.339, -0.162) ( 3.401, -0.339, -0.162) ( 0.00, 0.00, 0.00)
178: 48 (-80.683, -1.490, 46.931) (-80.656, -1.486, 46.937) ( 0.03, 0.23, 0.01)
178: bond (-88.637, -2.317, 20.880) (-88.611, -2.317, 20.882) ( 0.03, 0.02, 0.01)
178: angle ( 5.474, -2.071, 22.996) ( 5.474, -2.068, 23.000) ( 0.00, 0.14, 0.01)
178: torsion ( 1.564, 0.257, 6.664) ( 1.564, 0.257, 6.664) ( 0.00, 0.00, 0.00)
178: vdw ( 0.917, 2.642, -3.609) ( 0.917, 2.642, -3.609) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 49 ( 27.346, 12.069, 61.421) ( 27.357, 12.077, 61.439) ( 0.04, 0.07, 0.03)
178: bond ( 27.464, 27.278, 46.599) ( 27.470, 27.284, 46.615) ( 0.02, 0.02, 0.04)
178: angle (-45.485, -9.884, 32.585) (-45.483, -9.881, 32.586) ( 0.01, 0.02, 0.00)
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178: torsion ( 1.360, 1.464, -1.659) ( 1.361, 1.464, -1.659) ( 0.02, 0.00, 0.01)
178: vdw ( 44.008, -6.790, -16.103) ( 44.009, -6.790, -16.103) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 50 (-19.918, 78.133, -20.035) (-19.910, 78.158, -20.031) ( 0.04, 0.03, 0.02)
178: bond (-29.029, 74.253, 5.631) (-29.025, 74.277, 5.631) ( 0.01, 0.03, 0.01)
178: angle ( 10.553, 6.257, -28.126) ( 10.556, 6.257, -28.123) ( 0.03, 0.01, 0.01)
178: torsion ( -0.656, -0.240, -0.212) ( -0.656, -0.240, -0.212) ( 0.01, 0.00, 0.00)
178: vdw ( -0.786, -2.136, 2.672) ( -0.786, -2.136, 2.672) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 51 ( 59.372, 24.629, -42.928) ( 59.398, 24.633, -42.922) ( 0.04, 0.02, 0.01)
178: bond ( 64.561, 5.165, -19.507) ( 64.586, 5.165, -19.505) ( 0.04, 0.01, 0.01)
178: angle (-12.918, 24.858, -36.193) (-12.918, 24.862, -36.190) ( 0.00, 0.01, 0.01)
178: torsion ( 0.060, 0.650, 0.370) ( 0.060, 0.650, 0.370) ( 0.00, 0.01, 0.00)
178: vdw ( 7.669, -6.044, 12.403) ( 7.669, -6.044, 12.403) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 52 (-30.314, -16.291, -76.443) (-30.304, -16.282, -76.426) ( 0.03, 0.06, 0.02)
178: bond (-39.923, -37.279, -58.542) (-39.916, -37.273, -58.527) ( 0.02, 0.02, 0.03)
178: angle ( 10.108, 21.559, -20.629) ( 10.111, 21.562, -20.628) ( 0.03, 0.01, 0.01)
178: torsion ( 0.298, -0.200, -0.076) ( 0.298, -0.200, -0.076) ( 0.00, 0.00, 0.00)
178: vdw ( -0.797, -0.372, 2.804) ( -0.797, -0.372, 2.804) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 53 ( 94.650, 84.772, 119.505) ( 94.656, 84.803, 119.509) ( 0.01, 0.04, 0.00)
178: bond ( 2.433, -20.470, 2.878) ( 2.434, -20.442, 2.879) ( 0.01, 0.14, 0.02)
178: angle ( 34.810, 5.798, 11.741) ( 34.814, 5.798, 11.742) ( 0.01, 0.00, 0.01)
178: torsion ( 1.481, -0.354, -3.766) ( 1.481, -0.354, -3.765) ( 0.01, 0.00, 0.01)
178: vdw ( 58.022, 100.394, 109.595) ( 58.023, 100.397, 109.597) ( 0.00, 0.00, 0.00)
178: electro ( -2.096, -0.597, -0.943) ( -2.096, -0.597, -0.943) ( 0.00, 0.00, 0.00)
178: 54 (-23.064, -68.758, -2.726) (-23.057, -68.733, -2.722) ( 0.03, 0.04, 0.16)
178: bond (-23.826, -68.424, -3.381) (-23.823, -68.399, -3.381) ( 0.01, 0.04, 0.01)
178: angle ( -0.162, 0.040, 0.306) ( -0.159, 0.040, 0.310) ( 0.05, 0.00, 0.12)
178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: vdw ( 0.924, -0.373, 0.349) ( 0.924, -0.373, 0.349) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 55 (-40.151, 26.871, 56.321) (-40.140, 26.881, 56.334) ( 0.03, 0.04, 0.02)
178: bond (-43.020, 38.071, 45.501) (-43.010, 38.079, 45.512) ( 0.02, 0.02, 0.02)
178: angle ( 0.667, -12.551, 11.129) ( 0.669, -12.548, 11.131) ( 0.14, 0.02, 0.02)
178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: vdw ( 2.201, 1.351, -0.308) ( 2.201, 1.351, -0.308) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 56 ( 7.916, 16.915, -72.081) ( 7.920, 16.924, -72.056) ( 0.04, 0.05, 0.03)
178: bond ( -1.004, 29.140, -67.460) ( -1.003, 29.145, -67.436) ( 0.03, 0.02, 0.03)
178: angle ( 7.515, -13.544, -5.964) ( 7.518, -13.541, -5.964) ( 0.04, 0.02, 0.01)
178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: vdw ( 1.405, 1.320, 1.344) ( 1.405, 1.320, 1.344) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qgy_l7o.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qh5_nx6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qi3_pdb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qih_fg7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qih_ni7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qio_qid.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qip_p4y.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qiy_qi1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qiz_qi2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qj0_qi3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qj5_022.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qj9_qj9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qjz_qjz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qk0_qk0.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qk5_qk5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qkd_hi0.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qkk_smh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qkl_smr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qkm_sm9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qlf_pd5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qlr_qlr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qls_55v.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qmo_ns4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qna_bio.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qoa_3qo.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qp0_ni8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qpg_3qp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qpj_n4i.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qpn_pfk.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qpo_pfr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qpp_pfw.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qqp_s05.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qqs_17c.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qqs_dpo.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qqu_01p.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qri_919.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qrk_9dp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qrm_nk7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qro_dtd.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qro_nk9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qrs_nk8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qrt_x14.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qs8_17d.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qsa_ta7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qsb_743.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qt0_486.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qtf_05s.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qti_3qt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qu8_3qu.sdf
178: 57 ( 26.171, -61.282, -57.916) ( 26.175, -61.262, -57.905) ( 0.02, 0.03, 0.02)
178: bond ( 4.936, -71.331, -49.618) ( 4.937, -71.313, -49.608) ( 0.01, 0.03, 0.02)
178: angle ( 21.633, 10.213, -12.532) ( 21.637, 10.214, -12.530) ( 0.02, 0.01, 0.01)
178: torsion ( 1.202, -0.052, 0.194) ( 1.202, -0.052, 0.194) ( 0.01, 0.00, 0.00)
178: vdw ( -1.601, -0.112, 4.039) ( -1.601, -0.112, 4.039) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 58 ( 76.270, 22.941, -23.323) ( 76.292, 22.950, -23.319) ( 0.03, 0.04, 0.02)
178: bond ( 71.291, 39.669, -8.011) ( 71.312, 39.676, -8.010) ( 0.03, 0.02, 0.01)
178: angle ( 7.268, -17.136, -20.161) ( 7.269, -17.134, -20.158) ( 0.01, 0.01, 0.02)
178: torsion ( 0.113, -0.215, -0.061) ( 0.113, -0.215, -0.061) ( 0.00, 0.00, 0.00)
178: vdw ( -2.401, 0.624, 4.911) ( -2.401, 0.624, 4.911) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 59 (-63.192, -63.428, 16.181) (-63.170, -63.418, 16.184) ( 0.03, 0.02, 0.02)
178: bond (-78.176, -47.083, 7.956) (-78.155, -47.075, 7.957) ( 0.03, 0.02, 0.01)
178: angle ( 13.238, -20.310, 9.894) ( 13.239, -20.308, 9.897) ( 0.01, 0.01, 0.03)
178: torsion ( -0.006, -0.084, -0.554) ( -0.006, -0.083, -0.554) ( 0.00, 0.00, 0.01)
178: vdw ( 1.752, 4.048, -1.116) ( 1.752, 4.048, -1.116) ( 0.00, 0.00, 0.01)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 60 ( 51.337, -71.320, 31.040) ( 51.354, -71.307, 31.045) ( 0.03, 0.02, 0.02)
178: bond ( 69.756, -57.600, 27.076) ( 69.771, -57.589, 27.078) ( 0.02, 0.02, 0.01)
178: angle (-15.014, -15.981, 4.697) (-15.013, -15.979, 4.699) ( 0.01, 0.01, 0.05)
178: torsion ( -2.419, -2.372, 1.187) ( -2.419, -2.372, 1.187) ( 0.01, 0.01, 0.01)
178: vdw ( -0.986, 4.632, -1.920) ( -0.986, 4.633, -1.920) ( 0.00, 0.00, 0.01)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 61 ( -9.231, 4.667, 82.357) ( -9.227, 4.672, 82.383) ( 0.05, 0.12, 0.03)
178: bond ( -7.198, -23.032, 75.880) ( -7.197, -23.029, 75.906) ( 0.01, 0.01, 0.03)
178: angle ( -4.131, 30.637, 8.904) ( -4.128, 30.641, 8.905) ( 0.09, 0.01, 0.00)
178: torsion ( 1.717, -0.060, 0.145) ( 1.717, -0.060, 0.145) ( 0.01, 0.00, 0.00)
178: vdw ( 0.381, -2.879, -2.572) ( 0.381, -2.879, -2.572) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 62 ( 55.671, 56.605, 11.335) ( 55.692, 56.616, 11.339) ( 0.04, 0.02, 0.04)
178: bond ( 65.302, 42.165, -5.964) ( 65.321, 42.173, -5.964) ( 0.03, 0.02, 0.01)
178: angle ( -9.206, 17.304, 21.554) ( -9.205, 17.306, 21.558) ( 0.01, 0.01, 0.02)
178: torsion ( -0.690, 0.900, -1.189) ( -0.690, 0.900, -1.189) ( 0.00, 0.00, 0.01)
178: vdw ( 0.266, -3.764, -3.067) ( 0.266, -3.764, -3.066) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: 63 (-52.640, 58.487, 10.669) (-52.622, 58.499, 10.674) ( 0.03, 0.02, 0.05)
178: bond (-57.918, 44.816, -15.152) (-57.901, 44.826, -15.150) ( 0.03, 0.02, 0.01)
178: angle ( 6.047, 18.030, 30.234) ( 6.048, 18.032, 30.238) ( 0.03, 0.01, 0.01)
178: torsion ( -1.141, -1.037, 1.293) ( -1.141, -1.037, 1.293) ( 0.00, 0.00, 0.01)
178: vdw ( 0.372, -3.322, -5.707) ( 0.372, -3.322, -5.706) ( 0.00, 0.00, 0.00)
178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
178: ok 36 # gradients
178: 1..36
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3que_3ff.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qup_lun.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qv6_qv6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qv7_qv7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qv8_s62.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qvv_3qv.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qx3_evp.sdf
174/229 Test #178: test_ffghemical_1 ................ Passed 11.08 sec
test 182
Start 182: test_ffmmff94_4
182: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "4"
182: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
182: Environment variables:
182: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
182: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
182: Test timeout computed to be: 1500
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qxx_8ac.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qyk_ie2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qyl_7me.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qyo_q24.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qyw_6pb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3qyz_z8b.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r01_une.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r02_unm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r04_unq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r0f_ag7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r0i_c0k.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r0t_fu9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r1n_05b.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r21_d36.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r22_d37.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r30_cd2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r33_6me.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r49_q8a.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r4g_4so.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r4o_fu3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r4p_fu7.sdf
182: # Testing MMFF94 Force Field...
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r54_fp6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r57_n3m.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r58_nps.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r59_3ao.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r5m_mlo.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r5q_fu1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r6c_17n.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r6t_lu1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r7l_pal.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r7o_m61.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r7q_fav.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r7r_faz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r88_14f.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r8a_hig.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r8h_zom.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r8i_xcx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r91_06h.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3r92_06j.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rad_nfx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ral_04z.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ras_dcv.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ras_fm5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rba_cod.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rcf_bs4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rci_m3i.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rcj_3rc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rck_1fp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rcl_5ao.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rd9_msy.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rda_mio.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rdb_5mz.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rdd_ea4.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rdp_nmf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3re4_to1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rey_xac.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rfm_cff.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rga_lsb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rgf_bax.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3rgt_ez4.sdf
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61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3src_28n.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3srq_q19.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3srr_q20.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3srs_m23.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3sru_q26.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3srv_s19.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3srw_q27.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ssj_fnu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ssn_mvi.sdf
182: ok 1 # energy
182: ----------------------------------------------------------------------------------------
182:
182: VALIDATE GRADIENTS : cudpas.xyz
182:
182:
182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
182: ----------------------------------------------------------------------------------------
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179: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02)
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179: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00)
179: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03)
179: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87)
179: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00)
179: electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00)
179: 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52)
179: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04)
179: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00)
179: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00)
179: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03)
179: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36)
179: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00)
179: electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00)
179: 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25)
179: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02)
179: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02)
179: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00)
179: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05)
179: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96)
179: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00)
179: electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00)
179: 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29)
179: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03)
179: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02)
179: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00)
179: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07)
179: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09)
179: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00)
179: electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00)
179: 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75)
179: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01)
179: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00)
179: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01)
179: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04)
179: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09)
179: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00)
179: electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00)
179: 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13)
179: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03)
179: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02)
179: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00)
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180: 1 ( 0.007, -0.034, -0.015) ( 0.020, -0.030, -0.011) ( 0.01, 0.01, 0.01)
180: bond ( -0.627, 15.886, -4.916) ( -0.627, 15.888, -4.911) ( 0.02, 0.01, 0.10)
180: angle ( 0.285, -5.925, 1.613) ( 0.285, -5.923, 1.613) ( 0.00, 0.03, 0.02)
180: strbnd ( 0.281, -0.139, 0.833) ( 0.281, -0.139, 0.834) ( 0.00, 0.00, 0.06)
180: torsion ( 1.474, -0.034, -0.301) ( 1.475, -0.034, -0.301) ( 0.05, 0.00, 0.00)
180: oop ( -0.070, 0.000, 0.013) ( -0.058, 0.000, 0.010) ( 0.08, 0.00, 0.00)
180: vdw ( 0.215, -8.567, 1.182) ( 0.215, -8.567, 1.182) ( 0.00, 0.00, 0.00)
180: electro ( -1.551, -1.255, 1.561) ( -1.551, -1.255, 1.561) ( 0.00, 0.00, 0.00)
180: 2 ( 0.000, 0.058, 0.027) ( 0.024, 0.065, 0.030) ( 0.00, 0.04, 0.01)
180: bond ( -2.164, -2.951, -9.934) ( -2.163, -2.945, -9.929) ( 0.01, 0.20, 0.05)
180: angle ( -0.734, 3.034, -3.472) ( -0.734, 3.036, -3.470) ( 0.01, 0.06, 0.05)
180: strbnd ( -0.457, 4.090, -1.781) ( -0.457, 4.089, -1.781) ( 0.00, 0.01, 0.01)
180: torsion ( -0.364, 0.018, 0.072) ( -0.363, 0.018, 0.072) ( 0.04, 0.00, 0.00)
180: oop ( -0.132, -0.000, 0.028) ( -0.109, -0.000, 0.023) ( 0.29, 0.00, 0.01)
180: vdw ( 2.945, -6.240, 14.926) ( 2.945, -6.240, 14.926) ( 0.00, 0.00, 0.00)
180: electro ( 0.905, 2.108, 0.188) ( 0.905, 2.108, 0.188) ( 0.00, 0.00, 0.00)
180: 3 ( -0.013, -0.134, -0.004) ( -0.081, -0.127, 0.017) ( 0.09, 0.09, 0.01)
180: bond ( -2.856, 1.520, -14.141) ( -2.856, 1.526, -14.136) ( 0.01, 0.37, 0.04)
180: angle ( 0.155, 3.466, 1.738) ( 0.155, 3.468, 1.740) ( 0.00, 0.05, 0.09)
180: strbnd ( -0.578, -2.580, -2.569) ( -0.578, -2.580, -2.569) ( 0.00, 0.01, 0.00)
180: torsion ( 5.075, 0.158, -0.979) ( 5.077, 0.158, -0.979) ( 0.02, 0.00, 0.00)
180: oop ( 0.439, 0.006, -0.089) ( 0.369, 0.005, -0.074) ( 3.06, 0.00, 0.13)
180: vdw ( -0.451, 3.238, 15.457) ( -0.451, 3.238, 15.457) ( 0.00, 0.01, 0.00)
180: electro ( -1.798, -5.942, 0.580) ( -1.798, -5.942, 0.580) ( 0.00, 0.00, 0.00)
180: 4 ( 0.002, 0.065, -0.009) ( 0.146, 0.078, 0.012) ( 0.03, 0.08, 0.02)
180: bond ( 0.739, -9.087, 3.961) ( 0.739, -9.082, 3.966) ( 0.03, 0.05, 0.13)
180: angle ( 9.507, 2.833, 4.739) ( 9.507, 2.835, 4.740) ( 0.00, 0.07, 0.03)
180: strbnd ( -2.902, 7.782, -9.865) ( -2.902, 7.782, -9.865) ( 0.01, 0.00, 0.00)
180: torsion ( -1.466, -0.116, 0.262) ( -1.465, -0.116, 0.263) ( 0.07, 0.00, 0.00)
180: oop ( -0.861, -0.029, 0.012) ( -0.719, -0.023, 0.026) (12.21, 0.02, 0.02)
180: vdw ( -5.002, -2.445, -0.447) ( -5.002, -2.445, -0.447) ( 0.00, 0.01, 0.00)
180: electro ( -0.012, 1.128, 1.328) ( -0.012, 1.127, 1.328) ( 0.00, 0.00, 0.00)
180: 5 ( 0.005, -0.046, 0.001) ( -0.130, -0.039, 0.034) ( 0.07, 0.03, 0.00)
180: bond ( 3.837, -3.968, 21.878) ( 3.837, -3.963, 21.884) ( 0.01, 0.13, 0.03)
180: angle ( 0.847, -10.923, 3.951) ( 0.847, -10.921, 3.952) ( 0.01, 0.02, 0.05)
180: strbnd ( -1.746, 12.103, -11.050) ( -1.746, 12.103, -11.050) ( 0.01, 0.00, 0.01)
180: torsion ( -3.129, -0.067, 0.763) ( -3.128, -0.067, 0.763) ( 0.04, 0.00, 0.00)
180: oop ( 0.796, 0.002, -0.144) ( 0.659, 0.002, -0.119) (10.87, 0.00, 0.36)
180: vdw ( -1.003, 0.572, -15.165) ( -1.003, 0.573, -15.165) ( 0.00, 0.01, 0.00)
180: electro ( 0.403, 2.234, -0.231) ( 0.403, 2.234, -0.231) ( 0.00, 0.00, 0.00)
180: 6 ( -0.014, 0.019, -0.059) ( -0.034, 0.026, -0.048) ( 0.03, 0.01, 0.07)
180: bond ( 2.360, 2.726, 12.251) ( 2.360, 2.732, 12.256) ( 0.01, 0.21, 0.04)
180: angle ( -0.066, 1.649, -0.869) ( -0.066, 1.650, -0.868) ( 0.00, 0.11, 0.16)
180: strbnd ( 0.208, 6.438, 1.157) ( 0.208, 6.438, 1.157) ( 0.00, 0.01, 0.00)
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181: 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85)
181: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02)
181: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01)
181: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00)
181: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03)
181: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87)
181: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00)
181: electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00)
181: 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52)
181: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04)
181: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00)
181: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00)
181: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03)
181: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36)
181: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00)
181: electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00)
181: 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25)
181: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02)
181: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02)
181: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00)
181: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05)
181: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96)
181: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00)
181: electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00)
181: 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29)
181: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03)
181: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02)
181: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00)
181: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07)
181: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09)
181: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00)
181: electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00)
181: 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75)
181: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01)
181: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00)
181: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01)
181: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04)
181: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09)
181: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00)
181: electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00)
181: 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13)
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182: 1 ( 0.007, -0.034, -0.015) ( 0.020, -0.030, -0.011) ( 0.01, 0.01, 0.01)
182: bond ( -0.627, 15.886, -4.916) ( -0.627, 15.888, -4.911) ( 0.02, 0.01, 0.10)
182: angle ( 0.285, -5.925, 1.613) ( 0.285, -5.923, 1.613) ( 0.00, 0.03, 0.02)
182: strbnd ( 0.281, -0.139, 0.833) ( 0.281, -0.139, 0.834) ( 0.00, 0.00, 0.06)
182: torsion ( 1.474, -0.034, -0.301) ( 1.475, -0.034, -0.301) ( 0.05, 0.00, 0.00)
182: oop ( -0.070, 0.000, 0.013) ( -0.058, 0.000, 0.010) ( 0.08, 0.00, 0.00)
182: vdw ( 0.215, -8.567, 1.182) ( 0.215, -8.567, 1.182) ( 0.00, 0.00, 0.00)
182: electro ( -1.551, -1.255, 1.561) ( -1.551, -1.255, 1.561) ( 0.00, 0.00, 0.00)
182: 2 ( 0.000, 0.058, 0.027) ( 0.024, 0.065, 0.030) ( 0.00, 0.04, 0.01)
182: bond ( -2.164, -2.951, -9.934) ( -2.163, -2.945, -9.929) ( 0.01, 0.20, 0.05)
182: angle ( -0.734, 3.034, -3.472) ( -0.734, 3.036, -3.470) ( 0.01, 0.06, 0.05)
182: strbnd ( -0.457, 4.090, -1.781) ( -0.457, 4.089, -1.781) ( 0.00, 0.01, 0.01)
182: torsion ( -0.364, 0.018, 0.072) ( -0.363, 0.018, 0.072) ( 0.04, 0.00, 0.00)
182: oop ( -0.132, -0.000, 0.028) ( -0.109, -0.000, 0.023) ( 0.29, 0.00, 0.01)
182: vdw ( 2.945, -6.240, 14.926) ( 2.945, -6.240, 14.926) ( 0.00, 0.00, 0.00)
182: electro ( 0.905, 2.108, 0.188) ( 0.905, 2.108, 0.188) ( 0.00, 0.00, 0.00)
182: 3 ( -0.013, -0.134, -0.004) ( -0.081, -0.127, 0.017) ( 0.09, 0.09, 0.01)
182: bond ( -2.856, 1.520, -14.141) ( -2.856, 1.526, -14.136) ( 0.01, 0.37, 0.04)
182: angle ( 0.155, 3.466, 1.738) ( 0.155, 3.468, 1.740) ( 0.00, 0.05, 0.09)
182: strbnd ( -0.578, -2.580, -2.569) ( -0.578, -2.580, -2.569) ( 0.00, 0.01, 0.00)
182: torsion ( 5.075, 0.158, -0.979) ( 5.077, 0.158, -0.979) ( 0.02, 0.00, 0.00)
182: oop ( 0.439, 0.006, -0.089) ( 0.369, 0.005, -0.074) ( 3.06, 0.00, 0.13)
182: vdw ( -0.451, 3.238, 15.457) ( -0.451, 3.238, 15.457) ( 0.00, 0.01, 0.00)
182: electro ( -1.798, -5.942, 0.580) ( -1.798, -5.942, 0.580) ( 0.00, 0.00, 0.00)
182: 4 ( 0.002, 0.065, -0.009) ( 0.146, 0.078, 0.012) ( 0.03, 0.08, 0.02)
182: bond ( 0.739, -9.087, 3.961) ( 0.739, -9.082, 3.966) ( 0.03, 0.05, 0.13)
182: angle ( 9.507, 2.833, 4.739) ( 9.507, 2.835, 4.740) ( 0.00, 0.07, 0.03)
182: strbnd ( -2.902, 7.782, -9.865) ( -2.902, 7.782, -9.865) ( 0.01, 0.00, 0.00)
182: torsion ( -1.466, -0.116, 0.262) ( -1.465, -0.116, 0.263) ( 0.07, 0.00, 0.00)
182: oop ( -0.861, -0.029, 0.012) ( -0.719, -0.023, 0.026) (12.21, 0.02, 0.02)
182: vdw ( -5.002, -2.445, -0.447) ( -5.002, -2.445, -0.447) ( 0.00, 0.01, 0.00)
182: electro ( -0.012, 1.128, 1.328) ( -0.012, 1.127, 1.328) ( 0.00, 0.00, 0.00)
182: 5 ( 0.005, -0.046, 0.001) ( -0.130, -0.039, 0.034) ( 0.07, 0.03, 0.00)
182: bond ( 3.837, -3.968, 21.878) ( 3.837, -3.963, 21.884) ( 0.01, 0.13, 0.03)
182: angle ( 0.847, -10.923, 3.951) ( 0.847, -10.921, 3.952) ( 0.01, 0.02, 0.05)
182: strbnd ( -1.746, 12.103, -11.050) ( -1.746, 12.103, -11.050) ( 0.01, 0.00, 0.01)
182: torsion ( -3.129, -0.067, 0.763) ( -3.128, -0.067, 0.763) ( 0.04, 0.00, 0.00)
182: oop ( 0.796, 0.002, -0.144) ( 0.659, 0.002, -0.119) (10.87, 0.00, 0.36)
182: vdw ( -1.003, 0.572, -15.165) ( -1.003, 0.573, -15.165) ( 0.00, 0.01, 0.00)
182: electro ( 0.403, 2.234, -0.231) ( 0.403, 2.234, -0.231) ( 0.00, 0.00, 0.00)
182: 6 ( -0.014, 0.019, -0.059) ( -0.034, 0.026, -0.048) ( 0.03, 0.01, 0.07)
182: bond ( 2.360, 2.726, 12.251) ( 2.360, 2.732, 12.256) ( 0.01, 0.21, 0.04)
182: angle ( -0.066, 1.649, -0.869) ( -0.066, 1.650, -0.868) ( 0.00, 0.11, 0.16)
182: strbnd ( 0.208, 6.438, 1.157) ( 0.208, 6.438, 1.157) ( 0.00, 0.01, 0.00)
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61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4zlz_4rv.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4zmg_4r5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4zn9_obh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4znh_obc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4zns_ofb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4znt_obb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4znu_4q9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4znv_4q7.sdf
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175/229 Test #27: test_canonstable_1 ............... Passed 52.41 sec
test 183
Start 183: test_ffmmff94_5
183: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "5"
183: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
183: Environment variables:
183: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
183: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
183: Test timeout computed to be: 1500
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61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4zoj_61l.sdf
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183: # Testing MMFF94 Force Field...
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61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5abf_xrj.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5abg_v0n.sdf
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61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5abz_z47.sdf
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61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ack_svq.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ad2_etu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ad4_6m8.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5ad6_7m3.sdf
183: ok 1 # energy
183: ----------------------------------------------------------------------------------------
183:
183: VALIDATE GRADIENTS :
183:
183:
183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
183: ----------------------------------------------------------------------------------------
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61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 8 N
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179: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38)
179: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00)
179: electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00)
179: 7 ( 0.327, -3.127, -0.353) ( 0.337, -3.117, -0.367) ( 0.32, 0.34, 0.51)
179: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02)
179: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02)
179: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03)
179: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00)
179: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23)
179: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00)
179: electro ( 1.794, -3.780, -0.070) ( 1.794, -3.780, -0.070) ( 0.00, 0.00, 0.00)
179: 8 ( -0.966, 1.382, 0.070) ( -0.996, 1.356, 0.203) ( 2.96, 1.82, 0.93)
179: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04)
179: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00)
179: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00)
179: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01)
179: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89)
179: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00)
179: electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00)
179: 9 ( 0.472, -1.055, -0.032) ( 0.477, -1.049, -0.027) ( 0.27, 0.54, 0.02)
179: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10)
179: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03)
179: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02)
179: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00)
179: electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00)
179: 10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31)
179: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13)
179: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03)
179: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02)
179: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01)
179: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06)
179: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00)
179: electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00)
179: 11 ( 0.541, -0.368, -0.055) ( 0.555, -0.353, -0.089) ( 0.77, 0.55, 0.19)
179: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40)
179: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01)
179: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02)
179: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01)
179: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84)
179: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00)
179: electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00)
179: 12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51)
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180: torsion ( -0.540, 0.017, 0.090) ( -0.539, 0.017, 0.090) ( 0.06, 0.00, 0.00)
180: oop ( 0.087, -0.000, -0.019) ( 0.064, -0.000, -0.014) ( 0.19, 0.00, 0.01)
180: vdw ( -2.723, -10.804, -13.580) ( -2.723, -10.804, -13.580) ( 0.00, 0.00, 0.00)
180: electro ( 0.661, -0.008, 0.910) ( 0.661, -0.008, 0.910) ( 0.00, 0.00, 0.00)
180: 7 ( -0.000, -0.025, 0.003) ( 0.044, -0.019, -0.000) ( 0.00, 0.02, 0.00)
180: bond ( -0.276, 9.120, -8.956) ( -0.276, 9.125, -8.952) ( 0.01, 0.06, 0.04)
180: angle ( -2.902, 6.048, -7.259) ( -2.902, 6.049, -7.258) ( 0.00, 0.01, 0.01)
180: strbnd ( 4.031, -4.453, 22.176) ( 4.031, -4.453, 22.175) ( 0.00, 0.00, 0.00)
180: torsion ( 0.760, -0.466, -0.265) ( 0.760, -0.466, -0.265) ( 0.02, 0.00, 0.00)
180: oop ( -0.230, 0.002, 0.039) ( -0.186, 0.002, 0.031) ( 1.01, 0.00, 0.03)
180: vdw ( 1.328, -4.801, -4.259) ( 1.328, -4.800, -4.259) ( 0.00, 0.00, 0.00)
180: electro ( -2.711, -5.475, -1.472) ( -2.711, -5.475, -1.472) ( 0.00, 0.00, 0.00)
180: 8 ( -0.053, 0.027, -0.033) ( -0.216, -0.497, -0.226) ( 0.87, 1.39, 0.64)
180: bond ( -3.938, 9.942, -2.316) ( -3.934, 9.949, -2.315) ( 0.12, 0.07, 0.05)
180: angle ( -3.540, -17.066, -4.696) ( -3.538, -17.064, -4.695) ( 0.04, 0.01, 0.02)
180: strbnd ( 4.437, -1.012, 2.201) ( 4.437, -1.013, 2.201) ( 0.01, 0.09, 0.00)
180: torsion ( 2.311, -0.228, -0.758) ( 2.312, -0.228, -0.757) ( 0.01, 0.00, 0.04)
180: oop ( 1.408, 4.166, 1.238) ( 1.240, 3.633, 1.042) (11.95, 12.78, 15.83)
180: vdw ( -0.128, 4.264, 1.509) ( -0.128, 4.264, 1.509) ( 0.00, 0.00, 0.01)
180: electro ( -0.604, -0.039, 2.789) ( -0.604, -0.039, 2.789) ( 0.00, 0.00, 0.00)
180: 9 ( 0.038, -0.049, 0.024) ( 0.022, -0.042, 0.070) ( 0.06, 0.04, 0.11)
180: bond ( -6.811, -11.830, -2.866) ( -6.806, -11.826, -2.865) ( 0.08, 0.03, 0.04)
180: angle ( -5.541, 23.308, -2.368) ( -5.540, 23.310, -2.368) ( 0.01, 0.01, 0.01)
180: strbnd ( -9.346, -15.538, -3.964) ( -9.346, -15.538, -3.964) ( 0.00, 0.00, 0.00)
180: torsion ( -0.130, 0.142, -0.104) ( -0.130, 0.142, -0.103) ( 0.00, 0.00, 0.01)
180: oop ( 0.089, -0.009, -0.185) ( 0.068, -0.007, -0.140) ( 0.19, 0.00, 0.82)
180: vdw ( 4.010, 3.065, 1.034) ( 4.010, 3.065, 1.034) ( 0.00, 0.00, 0.00)
180: electro ( 17.767, 0.813, 8.478) ( 17.767, 0.813, 8.478) ( 0.00, 0.00, 0.00)
180: 10 ( -0.019, 0.024, -0.011) ( -0.016, 0.025, -0.010) ( 0.01, 0.00, 0.00)
180: bond ( -2.271, 0.707, -0.996) ( -2.268, 0.707, -0.996) ( 0.12, 0.02, 0.05)
180: angle ( -3.799, -14.334, -1.531) ( -3.799, -14.334, -1.531) ( 0.00, 0.00, 0.00)
180: strbnd ( -3.911, 0.756, -1.713) ( -3.911, 0.756, -1.713) ( 0.00, 0.01, 0.00)
180: torsion ( -1.084, 0.022, 2.483) ( -1.084, 0.022, 2.483) ( 0.00, 0.00, 0.01)
180: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 12.753, 14.661, 1.096) ( 12.753, 14.662, 1.096) ( 0.00, 0.00, 0.00)
180: electro ( -1.708, -1.788, 0.651) ( -1.708, -1.788, 0.651) ( 0.00, 0.00, 0.00)
180: 11 ( 0.015, -0.026, 0.001) ( 0.771, 2.628, 0.451) ( 1.12, 6.89, 0.06)
180: bond ( 3.189, -2.270, -2.910) ( 3.195, -2.269, -2.901) ( 0.19, 0.03, 0.31)
180: angle (-10.982, 12.274, -10.144) (-10.980, 12.275, -10.142) ( 0.02, 0.01, 0.02)
180: strbnd ( 9.932, -4.142, 5.975) ( 9.932, -4.142, 5.974) ( 0.01, 0.00, 0.01)
180: torsion ( 1.366, 0.855, -1.969) ( 1.366, 0.855, -1.969) ( 0.00, 0.01, 0.00)
180: oop ( -4.523, -15.083, -2.694) ( -3.775, -12.431, -2.255) (16.55, 17.58, 16.29)
180: vdw ( -4.277, 7.452, 2.371) ( -4.277, 7.452, 2.371) ( 0.00, 0.00, 0.00)
180: electro ( 5.310, 0.888, 9.373) ( 5.310, 0.888, 9.373) ( 0.00, 0.00, 0.00)
180: 12 ( -0.011, 0.000, 0.007) ( -0.290, -1.084, -0.175) ( 0.29, 0.02, 0.14)
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181: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05)
181: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38)
181: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00)
181: electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00)
181: 7 ( 0.327, -3.127, -0.353) ( 0.337, -3.117, -0.367) ( 0.32, 0.34, 0.51)
181: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02)
181: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02)
181: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03)
181: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00)
181: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23)
181: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00)
181: electro ( 1.794, -3.780, -0.070) ( 1.794, -3.780, -0.070) ( 0.00, 0.00, 0.00)
181: 8 ( -0.966, 1.382, 0.070) ( -0.996, 1.356, 0.203) ( 2.96, 1.82, 0.93)
181: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04)
181: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00)
181: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00)
181: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01)
181: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89)
181: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00)
181: electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00)
181: 9 ( 0.472, -1.055, -0.032) ( 0.477, -1.049, -0.027) ( 0.27, 0.54, 0.02)
181: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10)
181: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03)
181: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02)
181: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00)
181: electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00)
181: 10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31)
181: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13)
181: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03)
181: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02)
181: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01)
181: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06)
181: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00)
181: electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00)
181: 11 ( 0.541, -0.368, -0.055) ( 0.555, -0.353, -0.089) ( 0.77, 0.55, 0.19)
181: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40)
181: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01)
181: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02)
181: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01)
181: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84)
181: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00)
181: electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00)
181: 12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51)
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61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5xe1_iuu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5xgn_85x.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5xhc_87u.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5xhk_ldr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5xi7_po7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5xkm_87r.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5xlt_89o.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5xlz_89u.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5xp7_8c6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5xpr_k86.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5xqx_8cc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5xr8_8d0.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5xra_8d3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5xs2_8d6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5xt6_pda.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5xy1_8h0.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5xzb_a9y.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5xze_ae7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5xzg_aev.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5xzr_8j6.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5y2t_8lx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5y3n_8mf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5y3o_8m9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5y5n_8no.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5y9l_8r3.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5yar_rib.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5yas_fac.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5yjk_8vx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/5yl4_8wr.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6aol_vc1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6aom_p33.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6aom_vc5.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6au3_bwm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6aud_bwy.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6axn_btm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6ayw_c2v.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6b0z_c81.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6b16_c7y.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6b4l_cjy.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6b4u_cn7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6b4w_cq7.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6b8b_czj.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6b8j_65c.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6b8u_8en.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6b96_czv.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6b97_czy.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6b98_d07.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bab_d0s.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bcz_d7y.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bd5_d7m.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bd6_80k.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bd7_d7j.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bd8_d81.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bdh_dev.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bdi_dej.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bdk_dj1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bdm_y83.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bk3_b2s.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bku_dxv.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bn5_dzj.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bnj_wpg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bns_xgh.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bp0_e1d.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bql_bi9.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6brc_e5j.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bru_e5m.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6btw_e8d.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6bu6_e8v.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6cha_pba.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6cpa_zaf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6egu_43y.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6eim_b6e.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6eks_g39.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6en5_bj2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6enc_bgw.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6end_bgk.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6enx_bjw.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6eo0_bvt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6eo9_2oj.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6eqp_buw.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6eqq_h19.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6equ_bve.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6esy_tfx.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6euv_21g.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6eux_byb.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6eva_4mj.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6evd_byn.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6evf_4lu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6ezq_c7k.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6std_ms2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/6upj_niu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/7cpa_fvf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/7enl_2pg.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/7gch_lpf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/7std_crp.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/7upj_inu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/830c_rs1.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/8a3h_idc.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/8acn_nic.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/8cho_p4c.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/8cpa_agf.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/8cpp_tcm.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/8ico_azt.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/8mht_du.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/966c_rs2.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/9rsa_adu.sdf
61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/9xim_xls.sdf
176/229 Test #61: test_addh_1 ...................... Passed 60.59 sec
test 184
Start 184: test_ffmmff94_6
184: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "6"
184: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
184: Environment variables:
184: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
184: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
184: Test timeout computed to be: 1500
184: # Testing MMFF94 Force Field...
184: ==============================
184: *** Open Babel Error in SafeOpen
184: Unable to open file '/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/more-mmff94e4sresults.txt' in read mode
184: Bail out! Cannot read file /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/more-mmff94e4sresults.txt
177/229 Test #184: test_ffmmff94_6 .................. Passed 0.09 sec
test 185
Start 185: test_ffuff_1
185: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffuff" "1"
185: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
185: Environment variables:
185: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
185: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
185: Test timeout computed to be: 1500
185: # Testing UFF Force Field...
185: ok 1 # energy
185:
185: V A L I D A T E G R A D I E N T S
185:
185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
185: ----------------------------------------------------------------------------------------
185: 1 (116.287, -8.442, -22.838) (115.961, -8.715, -21.215) ( 0.28, 3.23, 7.11)
185: bond ( 22.087, 34.962, 11.952) ( 22.113, 34.988, 11.955) ( 0.12, 0.08, 0.02)
185: angle (165.435, -77.004, 22.812) (165.451, -76.990, 22.815) ( 0.01, 0.02, 0.01)
185: torsion ( 9.259, 8.251, -38.340) ( 9.260, 8.252, -38.324) ( 0.01, 0.01, 0.04)
185: oop ( 2.175, 1.906, -9.509) ( 1.805, 1.591, -7.909) (17.02, 16.54, 16.83)
185: vdw (-82.669, 23.444, -9.752) (-82.667, 23.444, -9.753) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 2 (-155.800, 150.666, 267.741) (-154.650, 151.649, 263.333) ( 0.74, 0.65, 1.65)
185: bond ( 9.289, 69.441, 23.457) ( 9.318, 69.474, 23.461) ( 0.31, 0.05, 0.02)
185: angle (-107.245, 105.199, 110.114) (-107.231, 105.217, 110.118) ( 0.01, 0.02, 0.00)
185: torsion (-32.308, -13.312, 54.815) (-32.307, -13.311, 54.830) ( 0.00, 0.00, 0.03)
185: oop ( -6.535, -5.596, 26.451) ( -5.431, -4.669, 22.019) (16.90, 16.58, 16.75)
185: vdw (-19.000, -5.065, 52.904) (-19.000, -5.063, 52.905) ( 0.00, 0.04, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 3 (-57.832, 13.874, -100.971) (-58.268, 13.545, -99.127) ( 0.76, 2.38, 1.83)
185: bond (-38.862, -10.395, -15.474) (-38.837, -10.368, -15.471) ( 0.07, 0.26, 0.02)
185: angle (-109.964, -43.953, -25.984) (-109.949, -43.939, -25.981) ( 0.01, 0.03, 0.01)
185: torsion ( 21.720, 18.174, -85.176) ( 21.721, 18.175, -85.164) ( 0.00, 0.00, 0.01)
185: oop ( 2.730, 2.131, -10.332) ( 2.250, 1.759, -8.506) (17.57, 17.48, 17.67)
185: vdw ( 66.545, 47.917, 35.994) ( 66.546, 47.918, 35.994) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 4 (184.459, -239.482, -29.973) (184.508, -239.437, -29.957) ( 0.03, 0.02, 0.06)
185: bond (-32.139, 7.417, -7.582) (-32.111, 7.449, -7.577) ( 0.09, 0.43, 0.06)
185: angle (144.581, -202.810, -20.798) (144.599, -202.798, -20.794) ( 0.01, 0.01, 0.02)
185: torsion ( -1.634, -4.597, -9.079) ( -1.633, -4.596, -9.069) ( 0.06, 0.02, 0.11)
185: oop ( -0.003, -0.005, 0.035) ( -0.004, -0.005, 0.033) ( 0.00, 0.00, 0.01)
185: vdw ( 73.655, -39.487, 7.449) ( 73.657, -39.486, 7.449) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 5 (-72.114, 270.082, 106.351) (-72.064, 270.118, 106.344) ( 0.07, 0.01, 0.01)
185: bond ( 18.507, 66.722, 22.387) ( 18.545, 66.737, 22.391) ( 0.21, 0.02, 0.02)
185: angle (-58.001, 253.644, 45.410) (-57.997, 253.659, 45.411) ( 0.01, 0.01, 0.00)
185: torsion (-14.088, -14.246, 55.093) (-14.087, -14.246, 55.103) ( 0.00, 0.01, 0.02)
185: oop ( -0.043, -0.038, 0.154) ( -0.037, -0.032, 0.132) ( 0.03, 0.02, 0.34)
185: vdw (-18.489, -36.000, -16.693) (-18.488, -35.999, -16.693) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 6 (-144.386, -274.299, -65.742) (-144.318, -274.236, -65.806) ( 0.05, 0.02, 0.10)
185: bond ( 24.508, -14.699, 2.276) ( 24.539, -14.671, 2.278) ( 0.13, 0.19, 0.12)
185: angle (-110.762, -191.038, -70.306) (-110.747, -191.026, -70.305) ( 0.01, 0.01, 0.00)
185: torsion ( -6.352, -6.639, 30.953) ( -6.351, -6.638, 30.969) ( 0.01, 0.01, 0.05)
185: oop ( -0.117, -0.124, 0.529) ( -0.098, -0.104, 0.445) ( 0.22, 0.25, 4.46)
185: vdw (-51.662, -61.799, -29.194) (-51.661, -61.798, -29.193) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 7 (122.317, 204.297, 91.404) (122.354, 204.333, 91.400) ( 0.03, 0.02, 0.00)
185: bond (-59.287, 40.804, -39.722) (-59.267, 40.822, -39.705) ( 0.03, 0.04, 0.04)
185: angle (169.152, 160.163, 141.143) (169.162, 160.174, 141.153) ( 0.01, 0.01, 0.01)
185: torsion ( 11.730, 31.489, -2.761) ( 11.730, 31.488, -2.760) ( 0.00, 0.00, 0.02)
185: oop ( -0.052, -0.048, 0.202) ( -0.044, -0.041, 0.170) ( 0.04, 0.04, 0.63)
185: vdw ( 0.773, -28.111, -7.459) ( 0.773, -28.110, -7.459) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 8 (203.160, -45.288, -431.202) (202.847, -45.562, -429.849) ( 0.15, 0.61, 0.31)
185: bond ( 95.715, 18.633, -250.426) ( 95.719, 18.665, -250.410) ( 0.00, 0.17, 0.01)
185: angle (101.532, -91.827, -165.456) (101.541, -91.824, -165.450) ( 0.01, 0.00, 0.00)
185: torsion ( 13.941, 3.202, -5.164) ( 13.941, 3.202, -5.161) ( 0.00, 0.01, 0.05)
185: oop ( 2.059, 1.964, -8.438) ( 1.732, 1.654, -7.110) (15.90, 15.77, 15.74)
185: vdw (-10.088, 22.740, -1.718) (-10.086, 22.741, -1.718) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 9 (-119.586, -4.170, 306.701) (-119.558, -4.136, 306.738) ( 0.02, 0.82, 0.01)
185: bond (-74.362, -193.521, 251.137) (-74.343, -193.499, 251.163) ( 0.03, 0.01, 0.01)
185: angle (-42.941, 160.865, 63.012) (-42.932, 160.877, 63.023) ( 0.02, 0.01, 0.02)
185: torsion ( 3.312, 2.617, 2.887) ( 3.313, 2.617, 2.887) ( 0.01, 0.01, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -5.595, 25.869, -10.335) ( -5.595, 25.869, -10.335) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 10 ( 1.128, -17.670, 8.275) ( 1.188, -17.614, 8.174) ( 5.31, 0.31, 1.23)
185: bond (-74.691, -54.906, -31.978) (-74.672, -54.888, -31.960) ( 0.03, 0.03, 0.06)
185: angle ( 57.560, 23.646, 21.495) ( 57.570, 23.656, 21.502) ( 0.02, 0.04, 0.03)
185: torsion ( -0.752, -2.541, 6.822) ( -0.753, -2.542, 6.822) ( 0.05, 0.04, 0.01)
185: oop ( -0.164, -0.141, 0.673) ( -0.133, -0.114, 0.545) ( 0.51, 0.38, 8.62)
185: vdw ( 19.175, 16.273, 11.263) ( 19.176, 16.274, 11.263) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 11 ( 7.300, -10.594, -0.715) ( 7.342, -10.551, -0.744) ( 0.59, 0.40, 2.08)
185: bond ( 70.242, -27.806, 10.923) ( 70.262, -27.788, 10.941) ( 0.03, 0.06, 0.17)
185: angle (-42.172, 23.429, -1.074) (-42.163, 23.439, -1.067) ( 0.02, 0.04, 0.67)
185: torsion ( 0.776, 0.111, -5.336) ( 0.776, 0.112, -5.332) ( 0.02, 0.01, 0.06)
185: oop ( -0.068, -0.069, 0.306) ( -0.055, -0.056, 0.248) ( 0.09, 0.09, 1.78)
185: vdw (-21.478, -6.259, -5.534) (-21.477, -6.258, -5.534) ( 0.00, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 12 (-347.962, -83.970, -34.862) (-347.919, -83.904, -34.737) ( 0.01, 0.08, 0.36)
185: bond (-95.159, 57.313, -18.541) (-95.123, 57.343, -18.539) ( 0.04, 0.05, 0.01)
185: angle (-217.544, -227.821, 8.524) (-217.526, -227.800, 8.524) ( 0.01, 0.01, 0.00)
185: torsion ( 0.732, -1.049, -7.161) ( 0.733, -1.048, -7.131) ( 0.03, 0.07, 0.43)
185: oop ( 0.065, -0.091, -0.610) ( 0.054, -0.078, -0.517) ( 0.07, 0.12, 5.67)
185: vdw (-36.057, 87.678, -17.073) (-36.056, 87.680, -17.073) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 13 (-47.159, 1.404, -6.248) (-47.121, 1.446, -6.216) ( 0.08, 2.99, 0.52)
185: bond ( 4.431, -78.812, 12.662) ( 4.458, -78.785, 12.664) ( 0.61, 0.03, 0.01)
185: angle (-82.462, 46.267, -15.546) (-82.451, 46.280, -15.546) ( 0.01, 0.03, 0.00)
185: torsion ( 0.144, -0.241, -1.412) ( 0.144, -0.240, -1.388) ( 0.00, 0.01, 1.66)
185: oop ( -0.002, 0.003, 0.018) ( -0.003, 0.004, 0.025) ( 0.00, 0.00, 0.01)
185: vdw ( 30.730, 34.187, -1.971) ( 30.731, 34.188, -1.971) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 14 ( 96.852, 4.630, 8.342) ( 96.892, 4.670, 8.379) ( 0.04, 0.87, 0.43)
185: bond (-81.099, -19.893, -5.762) (-81.075, -19.864, -5.760) ( 0.03, 0.15, 0.03)
185: angle ( 84.801, 33.466, 4.032) ( 84.815, 33.475, 4.033) ( 0.02, 0.03, 0.01)
185: torsion ( 0.104, -0.149, -0.999) ( 0.104, -0.149, -0.979) ( 0.00, 0.01, 2.05)
185: oop ( 0.008, -0.012, -0.078) ( 0.007, -0.010, -0.064) ( 0.00, 0.00, 0.10)
185: vdw ( 93.038, -8.781, 11.149) ( 93.040, -8.782, 11.149) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 15 ( 24.690, -95.271, 15.467) ( 24.730, -95.231, 15.482) ( 0.16, 0.04, 0.10)
185: bond ( -7.132, 82.507, -13.213) ( -7.103, 82.532, -13.212) ( 0.40, 0.03, 0.01)
185: angle ( -4.266, -90.118, 13.138) ( -4.256, -90.105, 13.138) ( 0.23, 0.01, 0.00)
185: torsion ( 0.185, -0.262, -1.771) ( 0.185, -0.261, -1.751) ( 0.00, 0.01, 1.16)
185: oop ( -0.005, 0.007, 0.047) ( -0.004, 0.006, 0.039) ( 0.00, 0.00, 0.04)
185: vdw ( 35.908, -87.405, 17.267) ( 35.909, -87.403, 17.267) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 16 (-14.226, 47.407, -7.376) (-14.186, 47.450, -7.339) ( 0.27, 0.09, 0.50)
185: bond ( 79.107, 23.236, 4.878) ( 79.134, 23.262, 4.880) ( 0.03, 0.11, 0.03)
185: angle (-66.419, 62.051, -14.039) (-66.406, 62.063, -14.039) ( 0.02, 0.02, 0.00)
185: torsion ( 0.056, -0.204, -1.211) ( 0.056, -0.203, -1.189) ( 0.00, 0.01, 1.85)
185: oop ( -0.002, 0.001, 0.008) ( -0.003, 0.003, 0.021) ( 0.00, 0.00, 0.01)
185: vdw (-26.968, -37.677, 2.988) (-26.968, -37.676, 2.988) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 17 (-39.515, 382.680, -63.790) (-39.454, 382.721, -63.819) ( 0.16, 0.01, 0.04)
185: bond (-133.796, 87.788, -25.421) (-133.762, 87.821, -25.419) ( 0.03, 0.04, 0.01)
185: angle (188.007, 285.937, -24.977) (188.027, 285.953, -24.977) ( 0.01, 0.01, 0.00)
185: torsion ( 0.382, -0.385, -2.583) ( 0.383, -0.384, -2.558) ( 0.01, 0.02, 0.99)
185: oop ( -0.021, 0.035, 0.233) ( -0.016, 0.027, 0.176) ( 0.01, 0.03, 1.31)
185: vdw (-94.088, 9.305, -11.042) (-94.085, 9.305, -11.042) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 18 (212.966, -78.853, 86.599) (213.063, -78.852, 86.189) ( 0.05, 0.00, 0.47)
185: bond ( 32.722, -204.290, 33.509) ( 32.759, -204.250, 33.510) ( 0.11, 0.02, 0.00)
185: angle (159.584, 163.634, -10.633) (159.597, 163.653, -10.632) ( 0.01, 0.01, 0.01)
185: torsion ( -5.949, 8.499, 59.353) ( -5.949, 8.500, 59.376) ( 0.00, 0.01, 0.04)
185: oop ( -0.214, 0.297, 2.136) ( -0.168, 0.239, 1.700) ( 0.99, 1.74, 20.41)
185: vdw ( 26.823, -46.995, 2.235) ( 26.824, -46.994, 2.235) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 19 (1019.396, 300.440, 81.714) (1019.454, 300.455, 81.497) ( 0.01, 0.00, 0.27)
185: bond (111.633, 0.358, 7.479) (111.661, 0.396, 7.479) ( 0.03, 1.35, 0.00)
185: angle (888.998, 300.890, 82.517) (889.014, 300.903, 82.518) ( 0.00, 0.00, 0.00)
185: torsion ( -0.754, 0.132, 4.980) ( -0.754, 0.133, 4.992) ( 0.00, 0.00, 0.25)
185: oop ( -0.014, 0.046, 0.300) ( -0.002, 0.010, 0.069) ( 0.02, 0.17, 6.96)
185: vdw ( 19.534, -0.986, -13.562) ( 19.534, -0.986, -13.562) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 20 (-388.615, -447.620, 27.265) (-388.593, -447.552, 27.475) ( 0.01, 0.02, 0.77)
185: bond (187.005, -176.800, 44.071) (187.029, -176.769, 44.073) ( 0.01, 0.02, 0.00)
185: angle (-578.131, -267.848, -1.152) (-578.119, -267.841, -1.153) ( 0.00, 0.00, 0.03)
185: torsion ( 0.858, -2.027, -13.278) ( 0.858, -2.026, -13.269) ( 0.01, 0.01, 0.06)
185: oop ( 0.040, -0.081, -0.537) ( 0.027, -0.051, -0.337) ( 0.05, 0.25, 10.76)
185: vdw ( 1.612, -0.864, -1.840) ( 1.612, -0.864, -1.840) ( 0.01, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 21 (-794.623, -314.468, -466.439) (-794.605, -314.423, -466.288) ( 0.00, 0.01, 0.03)
185: bond (-161.101, 6.643, -48.436) (-161.085, 6.666, -48.428) ( 0.01, 0.34, 0.02)
185: angle (-581.286, -318.955, -397.058) (-581.278, -318.953, -397.054) ( 0.00, 0.00, 0.00)
185: torsion ( 3.410, -0.722, -12.178) ( 3.410, -0.722, -12.176) ( 0.00, 0.01, 0.02)
185: oop ( 0.022, -0.047, -0.324) ( 0.014, -0.027, -0.187) ( 0.02, 0.10, 4.46)
185: vdw (-55.668, -1.388, -8.443) (-55.666, -1.388, -8.443) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 22 (-105.736, 234.763, 265.708) (-105.719, 234.782, 265.709) ( 0.02, 0.01, 0.00)
185: bond ( 86.180, 110.253, 19.659) ( 86.189, 110.267, 19.659) ( 0.01, 0.01, 0.00)
185: angle ( 55.099, -87.896, 251.431) ( 55.101, -87.895, 251.433) ( 0.00, 0.00, 0.00)
185: torsion ( -1.509, 0.859, 1.795) ( -1.509, 0.859, 1.795) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw (-245.506, 211.547, -7.177) (-245.500, 211.551, -7.178) ( 0.00, 0.00, 0.01)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 23 (-22.924, 48.489, 2.238) (-22.916, 48.496, 2.254) ( 0.03, 0.01, 0.74)
185: bond ( 13.208, 12.111, 5.841) ( 13.216, 12.117, 5.843) ( 0.06, 0.05, 0.03)
185: angle (-43.891, 47.393, 0.985) (-43.889, 47.395, 0.985) ( 0.01, 0.00, 0.01)
185: torsion ( 0.664, 0.643, -2.841) ( 0.664, 0.644, -2.838) ( 0.01, 0.01, 0.12)
185: oop ( 0.018, 0.019, -0.080) ( 0.016, 0.016, -0.069) ( 0.00, 0.01, 0.09)
185: vdw ( 7.076, -11.676, -1.667) ( 7.077, -11.676, -1.667) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 24 ( -7.837, -44.589, 4.424) ( -7.833, -44.576, 4.426) ( 0.06, 0.03, 0.05)
185: bond ( -6.253, -34.723, 4.129) ( -6.253, -34.710, 4.129) ( 0.00, 0.04, 0.00)
185: angle ( -4.590, 0.221, -5.090) ( -4.587, 0.221, -5.088) ( 0.07, 0.00, 0.05)
185: torsion ( 0.281, -1.964, -16.082) ( 0.280, -1.964, -16.083) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 2.725, -8.123, 21.468) ( 2.726, -8.123, 21.468) ( 0.04, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 25 ( 6.785, -15.171, 48.550) ( 6.791, -15.167, 48.560) ( 0.08, 0.03, 0.02)
185: bond ( 22.381, 13.458, 37.096) ( 22.384, 13.459, 37.105) ( 0.01, 0.01, 0.02)
185: angle (-15.995, 32.011, -1.965) (-15.993, 32.013, -1.964) ( 0.01, 0.01, 0.04)
185: torsion ( -6.680, -21.602, 11.866) ( -6.681, -21.603, 11.866) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 7.079, -39.037, 1.553) ( 7.080, -39.036, 1.553) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 26 ( 21.953, -18.144, -48.857) ( 21.956, -18.136, -48.846) ( 0.01, 0.04, 0.02)
185: bond ( 8.565, -18.256, -28.608) ( 8.566, -18.252, -28.599) ( 0.01, 0.02, 0.03)
185: angle ( -5.074, -43.418, 26.189) ( -5.072, -43.416, 26.189) ( 0.03, 0.01, 0.00)
185: torsion ( 9.100, -0.002, 2.727) ( 9.100, -0.002, 2.727) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 9.362, 43.533, -49.165) ( 9.362, 43.534, -49.164) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 27 (-32.837, 20.876, -23.101) (-32.827, 20.882, -23.098) ( 0.03, 0.03, 0.02)
185: bond (-33.689, 24.661, -9.207) (-33.681, 24.666, -9.207) ( 0.03, 0.02, 0.00)
185: angle ( 4.466, 3.179, -7.826) ( 4.467, 3.180, -7.823) ( 0.03, 0.05, 0.04)
185: torsion ( -3.400, -6.881, -5.998) ( -3.400, -6.881, -5.998) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -0.214, -0.083, -0.070) ( -0.214, -0.083, -0.070) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 28 ( 29.459, 32.359, 5.387) ( 29.468, 32.365, 5.391) ( 0.03, 0.02, 0.08)
185: bond ( 32.279, 25.004, 10.637) ( 32.287, 25.009, 10.638) ( 0.02, 0.02, 0.01)
185: angle ( 2.262, -0.130, -6.570) ( 2.263, -0.129, -6.566) ( 0.04, 0.02, 0.05)
185: torsion ( -4.847, 5.257, 2.351) ( -4.847, 5.257, 2.351) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -0.236, 2.228, -1.031) ( -0.236, 2.228, -1.031) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 29 ( 23.800, -9.730, 23.722) ( 23.807, -9.723, 23.727) ( 0.03, 0.07, 0.02)
185: bond ( 31.491, -22.473, 25.990) ( 31.497, -22.470, 25.994) ( 0.02, 0.01, 0.02)
185: angle (-10.048, -31.603, -15.144) (-10.047, -31.601, -15.143) ( 0.01, 0.01, 0.01)
185: torsion ( -0.676, 0.286, 1.067) ( -0.676, 0.286, 1.066) ( 0.01, 0.00, 0.05)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 3.033, 44.061, 11.809) ( 3.033, 44.062, 11.809) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 30 ( 15.633, 15.357, -37.055) ( 15.637, 15.361, -37.045) ( 0.03, 0.02, 0.03)
185: bond ( 19.159, 16.724, -32.895) ( 19.161, 16.726, -32.887) ( 0.01, 0.01, 0.03)
185: angle ( -3.819, -4.250, -4.386) ( -3.817, -4.248, -4.385) ( 0.05, 0.04, 0.03)
185: torsion ( -1.276, 1.541, 0.040) ( -1.276, 1.540, 0.040) ( 0.02, 0.03, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 1.569, 1.342, 0.187) ( 1.569, 1.342, 0.187) ( 0.01, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 31 (-19.753, 28.914, 24.017) (-19.748, 28.922, 24.022) ( 0.02, 0.03, 0.02)
185: bond (-13.995, 29.540, 23.071) (-13.993, 29.547, 23.075) ( 0.01, 0.03, 0.02)
185: angle (-27.081, -2.299, -13.480) (-27.079, -2.298, -13.479) ( 0.01, 0.04, 0.01)
185: torsion ( 0.414, -1.810, 2.570) ( 0.414, -1.810, 2.569) ( 0.00, 0.01, 0.02)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 20.909, 3.483, 11.857) ( 20.910, 3.483, 11.857) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 32 (-22.297, -33.757, -28.551) (-22.289, -33.748, -28.549) ( 0.03, 0.03, 0.01)
185: bond (-25.733, -29.234, -5.362) (-25.727, -29.226, -5.362) ( 0.02, 0.03, 0.00)
185: angle ( 19.085, -16.487, -1.723) ( 19.086, -16.485, -1.721) ( 0.01, 0.01, 0.11)
185: torsion ( 3.333, 1.004, -21.468) ( 3.333, 1.004, -21.468) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw (-18.982, 10.960, 0.002) (-18.982, 10.960, 0.002) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 33 (-12.011, 7.338, 43.758) (-12.007, 7.343, 43.768) ( 0.03, 0.07, 0.02)
185: bond (-11.801, 20.330, 32.128) (-11.800, 20.334, 32.137) ( 0.01, 0.02, 0.03)
185: angle ( 16.633, 4.884, 3.016) ( 16.635, 4.886, 3.016) ( 0.01, 0.03, 0.03)
185: torsion ( -7.580, -17.156, 8.071) ( -7.580, -17.155, 8.072) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -9.262, -0.721, 0.543) ( -9.262, -0.721, 0.543) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 34 ( 11.313, 44.694, -21.813) ( 11.315, 44.701, -21.804) ( 0.02, 0.01, 0.04)
185: bond ( -1.579, 24.927, -33.437) ( -1.579, 24.932, -33.428) ( 0.01, 0.02, 0.03)
185: angle ( 11.630, 2.486, 1.305) ( 11.633, 2.487, 1.306) ( 0.02, 0.05, 0.05)
185: torsion ( 4.701, 17.021, 12.473) ( 4.701, 17.021, 12.473) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -3.440, 0.260, -2.154) ( -3.440, 0.260, -2.154) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 35 ( -0.828, -5.232, -0.655) ( -0.821, -5.219, -0.641) ( 0.59, 0.24, 0.91)
185: bond ( -3.744, -5.083, 0.375) ( -3.739, -5.074, 0.375) ( 0.14, 0.19, 0.00)
185: angle ( 2.261, -1.631, 0.531) ( 2.264, -1.629, 0.531) ( 0.12, 0.08, 0.00)
185: torsion ( 0.141, -0.201, -1.325) ( 0.141, -0.201, -1.320) ( 0.00, 0.00, 0.39)
185: oop ( 0.005, -0.007, -0.043) ( 0.004, -0.005, -0.034) ( 0.00, 0.00, 0.04)
185: vdw ( 0.510, 1.690, -0.193) ( 0.510, 1.690, -0.193) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 36 (-26.249, 5.898, -5.175) (-26.234, 5.903, -5.171) ( 0.06, 0.07, 0.08)
185: bond (-29.191, 3.711, -3.730) (-29.177, 3.711, -3.730) ( 0.05, 0.01, 0.01)
185: angle ( 0.259, 1.789, -0.245) ( 0.259, 1.793, -0.245) ( 0.00, 0.22, 0.00)
185: torsion ( 0.150, -0.213, -1.393) ( 0.150, -0.213, -1.388) ( 0.00, 0.00, 0.34)
185: oop ( -0.001, 0.001, 0.007) ( -0.001, 0.001, 0.006) ( 0.00, 0.00, 0.00)
185: vdw ( 2.534, 0.611, 0.186) ( 2.534, 0.612, 0.186) ( 0.00, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 37 (-14.760, 22.916, -4.947) (-14.755, 22.930, -4.936) ( 0.04, 0.06, 0.22)
185: bond (-12.077, 26.778, -5.388) (-12.074, 26.791, -5.387) ( 0.02, 0.05, 0.01)
185: angle ( -2.847, -1.306, -0.117) ( -2.843, -1.305, -0.117) ( 0.12, 0.05, 0.00)
185: torsion ( -0.021, 0.028, 0.184) ( -0.021, 0.028, 0.189) ( 0.00, 0.00, 0.09)
185: oop ( 0.004, -0.005, -0.036) ( 0.003, -0.005, -0.030) ( 0.00, 0.00, 0.02)
185: vdw ( 0.181, -2.579, 0.409) ( 0.181, -2.579, 0.409) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 38 ( 1.676, 4.570, 2.504) ( 1.683, 4.583, 2.523) ( 0.40, 0.29, 0.76)
185: bond ( 3.709, 4.859, -0.358) ( 3.715, 4.869, -0.358) ( 0.15, 0.19, 0.00)
185: angle ( -0.235, 0.177, 0.010) ( -0.232, 0.178, 0.010) ( 0.06, 0.02, 0.00)
185: torsion ( -0.300, 0.446, 2.942) ( -0.300, 0.446, 2.947) ( 0.00, 0.01, 0.18)
185: oop ( 0.007, -0.011, -0.070) ( 0.006, -0.009, -0.056) ( 0.00, 0.00, 0.10)
185: vdw ( -1.505, -0.901, -0.020) ( -1.505, -0.901, -0.020) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 39 (346.901, -95.929, -20.455) (346.888, -95.873, -20.204) ( 0.00, 0.06, 1.23)
185: bond ( 22.848, 82.013, -8.313) ( 22.850, 82.033, -8.313) ( 0.01, 0.02, 0.00)
185: angle ( 43.123, -11.220, 7.821) ( 43.127, -11.220, 7.821) ( 0.01, 0.00, 0.00)
185: torsion ( 2.724, -3.366, -25.736) ( 2.724, -3.366, -25.730) ( 0.00, 0.00, 0.02)
185: oop ( 0.108, -0.137, -1.058) ( 0.082, -0.105, -0.811) ( 0.28, 0.44, 23.28)
185: vdw (278.098, -163.217, 6.830) (278.106, -163.215, 6.829) ( 0.00, 0.00, 0.01)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: ok 2 # gradients
185: ok 3 # energy
185:
185: V A L I D A T E G R A D I E N T S
185:
185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
185: ----------------------------------------------------------------------------------------
185: 1 ( 1.733, 15.535, -2.708) ( 1.768, 15.569, -2.688) ( 2.02, 0.22, 0.73)
185: bond ( 36.601, -0.298, 9.660) ( 36.629, -0.276, 9.662) ( 0.08, 0.65, 0.02)
185: angle (-34.951, 16.312, -8.707) (-34.945, 16.324, -8.707) ( 0.02, 0.07, 0.00)
185: torsion ( 0.899, 0.109, -3.428) ( 0.900, 0.109, -3.411) ( 0.10, 0.00, 0.49)
185: oop ( -0.001, -0.000, 0.001) ( -0.000, -0.000, 0.002) ( 0.00, 0.00, 0.00)
185: vdw ( -0.816, -0.587, -0.234) ( -0.816, -0.587, -0.234) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 2 (151.770, -56.591, -673.348) (153.483, -56.550, -652.718) ( 1.13, 0.07, 3.06)
185: bond (-73.273, -40.784, -20.641) (-73.245, -40.761, -20.639) ( 0.04, 0.06, 0.01)
185: angle ( 49.771, -31.536, 12.075) ( 49.779, -31.523, 12.077) ( 0.02, 0.04, 0.02)
185: torsion (175.271, 15.729, -664.778) (176.947, 15.734, -644.154) ( 0.96, 0.03, 3.10)
185: oop ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.003) ( 0.00, 0.00, 0.00)
185: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 3 ( 11.806, -5.798, 2.973) ( 11.813, -5.787, 2.977) ( 0.06, 0.19, 0.14)
185: bond ( 2.228, 3.391, 0.698) ( 2.233, 3.401, 0.698) ( 0.20, 0.30, 0.03)
185: angle ( 13.563, -9.579, 3.275) ( 13.565, -9.578, 3.275) ( 0.02, 0.01, 0.00)
185: torsion ( -0.011, -0.001, 0.038) ( -0.011, -0.001, 0.041) ( 0.00, 0.00, 0.01)
185: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -3.974, 0.392, -1.037) ( -3.974, 0.392, -1.037) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 4 ( 14.242, 5.943, 3.893) ( 14.248, 5.955, 3.897) ( 0.04, 0.21, 0.10)
185: bond ( 3.136, -6.002, 0.637) ( 3.139, -5.991, 0.637) ( 0.10, 0.19, 0.01)
185: angle ( 22.453, 12.440, 6.327) ( 22.455, 12.441, 6.327) ( 0.01, 0.01, 0.00)
185: torsion ( 0.013, 0.002, -0.055) ( 0.014, 0.002, -0.052) ( 0.00, 0.00, 0.02)
185: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00)
185: vdw (-11.361, -0.496, -3.015) (-11.361, -0.496, -3.015) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 5 (-17.209, -11.517, -0.591) (-17.203, -11.504, -0.586) ( 0.04, 0.11, 0.32)
185: bond ( 0.266, -0.558, 0.053) ( 0.269, -0.546, 0.054) ( 0.08, 0.66, 0.00)
185: angle (-20.390, -10.603, -5.721) (-20.387, -10.602, -5.720) ( 0.01, 0.01, 0.00)
185: torsion ( -1.066, -0.129, 4.031) ( -1.065, -0.129, 4.036) ( 0.03, 0.00, 0.13)
185: oop ( -0.000, -0.000, 0.001) ( -0.000, -0.000, 0.001) ( 0.00, 0.00, 0.00)
185: vdw ( 3.981, -0.227, 1.044) ( 3.981, -0.227, 1.044) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 6 (-372.179, 47.701, 1341.442) (-363.825, 47.767, 1443.549) ( 2.24, 0.14, 7.61)
185: bond ( 44.275, 62.791, 13.700) ( 44.295, 62.831, 13.702) ( 0.04, 0.06, 0.01)
185: angle (-26.067, 19.537, -6.133) (-26.059, 19.542, -6.123) ( 0.03, 0.02, 0.15)
185: torsion (-401.951, -35.014, 1330.809) (-393.626, -34.991, 1432.904) ( 2.07, 0.07, 7.67)
185: oop ( -0.000, -0.000, 0.001) ( -0.000, -0.000, 0.001) ( 0.00, 0.00, 0.00)
185: vdw ( 11.565, 0.386, 3.065) ( 11.565, 0.386, 3.065) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 7 (197.185, 4.513, -825.382) (199.717, 4.550, -794.431) ( 1.28, 0.80, 3.75)
185: bond (-13.334, -18.685, -4.116) (-13.320, -18.657, -4.115) ( 0.11, 0.15, 0.04)
185: angle ( -4.410, 3.395, -1.131) ( -4.408, 3.396, -1.128) ( 0.04, 0.03, 0.25)
185: torsion (214.325, 19.270, -820.312) (216.841, 19.277, -789.365) ( 1.17, 0.04, 3.77)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 0.604, 0.534, 0.177) ( 0.604, 0.534, 0.177) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: ok 4 # gradients
185: ok 5 # energy
185:
185: V A L I D A T E G R A D I E N T S
185:
185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
185: ----------------------------------------------------------------------------------------
185: 1 ( 40.034, 81.741, -137.730) ( 40.064, 81.759, -137.705) ( 0.07, 0.02, 0.02)
185: bond ( 80.618, 6.003, -10.147) ( 80.638, 6.021, -10.129) ( 0.02, 0.30, 0.18)
185: angle (-26.047, 65.441, -112.824) (-26.038, 65.449, -112.813) ( 0.04, 0.01, 0.01)
185: torsion ( -0.314, 2.650, -1.502) ( -0.314, 2.652, -1.500) ( 0.00, 0.10, 0.13)
185: oop ( -0.000, 0.071, 0.042) ( -0.000, 0.060, 0.035) ( 0.00, 0.08, 0.03)
185: vdw (-14.222, 7.576, -13.299) (-14.222, 7.576, -13.299) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 2 (-77.104, -139.691, 232.139) (-77.049, -139.571, 232.243) ( 0.07, 0.09, 0.04)
185: bond ( 24.274, -26.329, 45.326) ( 24.304, -26.317, 45.362) ( 0.12, 0.05, 0.08)
185: angle (-101.417, -109.290, 188.550) (-101.392, -109.285, 188.561) ( 0.02, 0.00, 0.01)
185: torsion ( 0.039, -3.547, -1.434) ( 0.039, -3.539, -1.431) ( 0.00, 0.23, 0.20)
185: oop ( -0.000, -0.525, -0.303) ( -0.000, -0.430, -0.249) ( 0.00, 5.00, 1.64)
185: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 3 (-31.877, -2.025, 1.109) (-31.862, -2.034, 1.121) ( 0.05, 0.45, 1.05)
185: bond (-14.354, -14.094, 24.209) (-14.347, -14.088, 24.229) ( 0.05, 0.05, 0.08)
185: angle (-20.650, 5.239, -9.179) (-20.642, 5.239, -9.177) ( 0.04, 0.01, 0.02)
185: torsion ( 0.001, -1.001, -0.581) ( 0.001, -0.999, -0.580) ( 0.00, 0.22, 0.04)
185: oop ( -0.000, 0.093, 0.054) ( -0.000, 0.075, 0.043) ( 0.00, 0.17, 0.06)
185: vdw ( 3.126, 7.739, -13.395) ( 3.126, 7.739, -13.395) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 4 ( 95.636, 128.805, -196.780) ( 95.687, 128.644, -196.844) ( 0.05, 0.13, 0.03)
185: bond (-89.693, 75.277, -132.994) (-89.659, 75.286, -132.965) ( 0.04, 0.01, 0.02)
185: angle (173.432, 42.177, -72.645) (173.448, 42.180, -72.637) ( 0.01, 0.01, 0.01)
185: torsion ( 0.082, 11.261, 6.468) ( 0.082, 11.270, 6.471) ( 0.00, 0.08, 0.05)
185: oop ( -0.002, 1.098, 0.628) ( -0.002, 0.916, 0.524) ( 0.00, 16.58, 6.55)
185: vdw ( 11.817, -1.008, 1.764) ( 11.817, -1.008, 1.764) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 5 (-61.047, -45.589, 66.224) (-61.039, -45.512, 66.279) ( 0.01, 0.17, 0.08)
185: bond (-38.907, -40.200, 71.261) (-38.903, -40.195, 71.275) ( 0.01, 0.01, 0.02)
185: angle (-37.911, 9.172, -15.518) (-37.907, 9.172, -15.518) ( 0.01, 0.00, 0.00)
185: torsion ( -0.075, -6.078, -3.468) ( -0.075, -6.075, -3.467) ( 0.00, 0.04, 0.02)
185: oop ( -0.001, -0.383, -0.216) ( -0.000, -0.313, -0.177) ( 0.00, 2.70, 0.86)
185: vdw ( 15.846, -8.100, 14.165) ( 15.846, -8.100, 14.166) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 6 ( 90.579, -16.110, 22.603) ( 90.602, -16.055, 22.637) ( 0.03, 0.34, 0.15)
185: bond ( 82.156, 3.085, -4.208) ( 82.179, 3.085, -4.208) ( 0.03, 0.01, 0.01)
185: angle ( 1.185, -9.564, 16.125) ( 1.185, -9.562, 16.129) ( 0.00, 0.01, 0.02)
185: torsion ( 0.017, -2.241, -1.310) ( 0.017, -2.239, -1.309) ( 0.00, 0.08, 0.05)
185: oop ( 0.003, -0.360, -0.206) ( 0.003, -0.308, -0.176) ( 0.00, 1.90, 0.62)
185: vdw ( 7.218, -7.031, 12.201) ( 7.218, -7.031, 12.201) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 7 (-15.415, -45.825, 3.849) (-15.412, -45.812, 3.852) ( 0.02, 0.03, 0.06)
185: bond (-12.697, -43.343, 0.901) (-12.696, -43.331, 0.901) ( 0.01, 0.03, 0.02)
185: angle ( 3.867, -1.050, 4.033) ( 3.869, -1.050, 4.035) ( 0.07, 0.02, 0.05)
185: torsion ( 0.147, -0.013, 1.444) ( 0.147, -0.013, 1.445) ( 0.00, 0.00, 0.05)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -6.732, -1.418, -2.528) ( -6.732, -1.418, -2.528) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 8 (-15.654, 19.646, 41.522) (-15.650, 19.651, 41.533) ( 0.02, 0.02, 0.03)
185: bond (-12.853, 20.568, 38.148) (-12.852, 20.570, 38.158) ( 0.01, 0.01, 0.03)
185: angle ( 3.943, -2.997, 2.943) ( 3.946, -2.995, 2.944) ( 0.06, 0.05, 0.02)
185: torsion ( 0.102, -0.850, 0.492) ( 0.102, -0.850, 0.492) ( 0.00, 0.04, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -6.846, 2.925, -0.061) ( -6.846, 2.925, -0.061) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 9 (-25.346, 18.925, -33.125) (-25.341, 18.930, -33.115) ( 0.02, 0.03, 0.03)
185: bond (-18.667, 18.966, -32.631) (-18.664, 18.968, -32.623) ( 0.01, 0.01, 0.03)
185: angle ( 3.528, 0.851, -1.525) ( 3.530, 0.852, -1.524) ( 0.06, 0.14, 0.06)
185: torsion ( 0.000, -0.208, -0.121) ( 0.000, -0.208, -0.121) ( 0.00, 0.01, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw (-10.207, -0.683, 1.153) (-10.207, -0.683, 1.153) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: ok 6 # gradients
185: ok 7 # energy
185:
185: V A L I D A T E G R A D I E N T S
185:
185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
185: ----------------------------------------------------------------------------------------
185: 1 (-124.901, 251.533, -128.003) (-124.865, 251.566, -127.974) ( 0.03, 0.01, 0.02)
185: bond (-241.892, 155.872, -136.876) (-241.868, 155.893, -136.855) ( 0.01, 0.01, 0.02)
185: angle ( 70.553, 74.197, -4.267) ( 70.564, 74.208, -4.258) ( 0.02, 0.02, 0.22)
185: torsion ( -4.351, 0.235, 7.936) ( -4.351, 0.234, 7.936) ( 0.01, 0.01, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 50.789, 21.230, 5.204) ( 50.790, 21.230, 5.204) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 2 (103.796, -158.227, 60.957) (103.798, -158.154, 61.078) ( 0.00, 0.05, 0.20)
185: bond (177.662, -154.078, 115.966) (177.695, -154.065, 115.971) ( 0.02, 0.01, 0.00)
185: angle (-79.371, 2.427, -37.672) (-79.369, 2.439, -37.667) ( 0.00, 0.49, 0.01)
185: torsion ( 5.287, -6.260, -16.624) ( 5.287, -6.260, -16.625) ( 0.00, 0.00, 0.00)
185: oop ( 0.219, -0.317, -0.712) ( 0.185, -0.268, -0.601) ( 0.74, 1.57, 7.93)
185: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 3 ( 21.862, -52.031, -15.008) ( 21.866, -52.018, -15.006) ( 0.02, 0.03, 0.02)
185: bond ( -1.880, -40.652, -7.746) ( -1.881, -40.638, -7.745) ( 0.01, 0.03, 0.00)
185: angle (-29.923, 3.090, -8.952) (-29.920, 3.090, -8.950) ( 0.01, 0.00, 0.03)
185: torsion ( 2.863, 0.677, -4.249) ( 2.863, 0.677, -4.249) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 50.802, -15.147, 5.939) ( 50.803, -15.147, 5.938) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 4 ( 43.159, 11.809, -5.068) ( 43.170, 11.813, -5.064) ( 0.03, 0.03, 0.08)
185: bond ( 36.898, 15.124, -16.150) ( 36.908, 15.126, -16.149) ( 0.03, 0.01, 0.01)
185: angle ( 6.027, -6.123, 8.042) ( 6.028, -6.120, 8.044) ( 0.02, 0.04, 0.03)
185: torsion ( 0.162, 2.832, 3.024) ( 0.162, 2.831, 3.023) ( 0.00, 0.00, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 0.072, -0.024, 0.017) ( 0.072, -0.024, 0.017) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 5 ( 0.303, -0.949, 47.273) ( 0.306, -0.946, 47.286) ( 0.08, 0.24, 0.03)
185: bond ( -0.494, 7.245, 42.986) ( -0.494, 7.245, 42.999) ( 0.01, 0.00, 0.03)
185: angle ( -1.773, -6.965, 1.153) ( -1.770, -6.962, 1.153) ( 0.17, 0.04, 0.01)
185: torsion ( -1.143, -1.515, 0.242) ( -1.143, -1.515, 0.242) ( 0.01, 0.01, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 3.713, 0.287, 2.892) ( 3.714, 0.287, 2.892) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 6 ( 88.097, -104.739, 97.655) ( 88.280, -104.887, 97.246) ( 0.21, 0.14, 0.42)
185: bond ( 21.237, -20.013, 15.611) ( 21.279, -19.990, 15.619) ( 0.20, 0.12, 0.06)
185: angle (101.256, -103.551, 78.175) (101.266, -103.532, 78.178) ( 0.01, 0.02, 0.00)
185: torsion ( -2.958, 4.240, 10.109) ( -2.958, 4.240, 10.110) ( 0.00, 0.00, 0.01)
185: oop ( -0.747, 1.091, 2.439) ( -0.616, 0.902, 2.017) ( 9.75, 17.37, 17.30)
185: vdw (-30.691, 13.494, -8.679) (-30.690, 13.494, -8.679) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 7 ( 39.508, 46.688, -7.338) ( 39.476, 46.782, -7.144) ( 0.08, 0.20, 2.64)
185: bond ( 9.695, -4.494, 4.946) ( 9.718, -4.489, 4.951) ( 0.24, 0.11, 0.12)
185: angle ( 30.142, 50.853, -13.053) ( 30.144, 50.859, -13.052) ( 0.01, 0.01, 0.00)
185: torsion ( -0.506, 0.733, 1.657) ( -0.506, 0.733, 1.657) ( 0.00, 0.00, 0.02)
185: oop ( 0.263, -0.386, -0.867) ( 0.206, -0.303, -0.679) ( 1.49, 3.22, 16.24)
185: vdw ( -0.086, -0.018, -0.021) ( -0.086, -0.018, -0.021) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 8 (-171.999, 5.773, -50.556) (-172.031, 5.844, -50.423) ( 0.02, 1.23, 0.26)
185: bond ( -1.356, 40.905, -18.794) ( -1.356, 40.918, -18.791) ( 0.02, 0.03, 0.01)
185: angle (-96.949, -13.982, -23.449) (-96.944, -13.981, -23.448) ( 0.01, 0.00, 0.00)
185: torsion ( 0.647, -0.940, -2.094) ( 0.647, -0.940, -2.094) ( 0.00, 0.01, 0.01)
185: oop ( 0.265, -0.389, -0.867) ( 0.225, -0.331, -0.737) ( 1.04, 2.27, 11.28)
185: vdw (-74.605, -19.821, -5.352) (-74.603, -19.821, -5.352) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: ok 8 # gradients
185: ok 9 # energy
185:
185: V A L I D A T E G R A D I E N T S
185:
185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
185: ----------------------------------------------------------------------------------------
185: 1 ( 79.151, -113.281, 196.799) ( 74.305, -106.332, 184.856) ( 6.12, 6.13, 6.07)
185: bond (101.517, -143.650, 249.265) (101.546, -143.623, 249.282) ( 0.03, 0.02, 0.01)
185: angle (-32.943, 45.373, -78.416) (-32.934, 45.383, -78.405) ( 0.03, 0.02, 0.01)
185: torsion ( -0.022, -0.007, -0.017) ( -0.021, -0.007, -0.016) ( 0.00, 0.00, 0.00)
185: oop ( 10.599, -14.997, 25.967) ( 5.714, -8.085, 13.995) (46.09, 46.09, 46.10)
185: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 2 (-197.774, -4.633, 7.852) (-197.736, -7.194, 12.372) ( 0.02, 55.28, 57.56)
185: bond (-220.390, -0.005, 0.000) (-220.363, 0.015, 0.020) ( 0.01, 0.01, 0.00)
185: angle ( -0.050, -17.052, 29.460) ( -0.039, -17.041, 29.469) ( 0.05, 0.06, 0.03)
185: torsion ( -0.000, 0.010, -0.003) ( 0.000, 0.009, -0.004) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, 5.624, -9.738) ( -0.000, 3.032, -5.248) ( 0.00, 46.09, 46.11)
185: vdw ( 22.666, 6.790, -11.866) ( 22.666, 6.791, -11.866) ( 0.00, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 3 ( 35.790, 182.731, 7.817) ( 38.267, 181.903, 12.337) ( 6.92, 0.45, 57.83)
185: bond ( 73.413, 207.701, -0.104) ( 73.434, 207.728, -0.084) ( 0.03, 0.01, 0.21)
185: angle ( 16.533, -6.005, 29.483) ( 16.544, -5.994, 29.492) ( 0.07, 0.18, 0.03)
185: torsion ( 0.009, -0.004, 0.023) ( 0.010, -0.003, 0.023) ( 0.00, 0.00, 0.00)
185: oop ( -5.302, 1.878, -9.738) ( -2.858, 1.012, -5.248) (46.09, 46.09, 46.11)
185: vdw (-48.863, -20.839, -11.847) (-48.862, -20.839, -11.847) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 4 ( 34.911, -98.106, -154.854) ( 37.386, -101.529, -151.827) ( 7.09, 3.49, 1.95)
185: bond ( 73.430, -103.943, -180.098) ( 73.451, -103.921, -180.073) ( 0.03, 0.02, 0.01)
185: angle ( 16.165, -22.410, 19.547) ( 16.176, -22.400, 19.557) ( 0.07, 0.05, 0.05)
185: torsion ( -0.002, 0.009, -0.006) ( -0.001, 0.009, -0.006) ( 0.00, 0.00, 0.00)
185: oop ( -5.297, 7.495, -6.490) ( -2.855, 4.040, -3.498) (46.10, 46.10, 46.10)
185: vdw (-49.386, 20.743, 12.193) (-49.385, 20.743, 12.193) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 5 ( 31.635, 91.501, 0.054) ( 31.641, 91.514, 0.056) ( 0.02, 0.01, 0.01)
185: bond (-28.294, 79.889, -0.000) (-28.292, 79.901, 0.000) ( 0.01, 0.02, 0.00)
185: angle ( -0.323, -0.114, -0.029) ( -0.320, -0.113, -0.027) ( 0.10, 0.00, 0.01)
185: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 60.252, 11.726, 0.085) ( 60.254, 11.726, 0.085) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 6 (-28.211, -39.950, 69.376) (-28.206, -39.946, 69.386) ( 0.02, 0.01, 0.01)
185: bond (-28.241, -39.967, 69.197) (-28.239, -39.964, 69.207) ( 0.01, 0.01, 0.01)
185: angle ( 0.129, 0.063, 0.091) ( 0.132, 0.065, 0.091) ( 0.04, 0.01, 0.01)
185: torsion ( -0.000, 0.004, 0.002) ( 0.000, 0.004, 0.002) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -0.100, -0.050, 0.086) ( -0.100, -0.050, 0.086) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 7 ( 32.891, -45.899, -79.600) ( 32.897, -45.895, -79.590) ( 0.02, 0.01, 0.01)
185: bond (-28.228, -39.956, -69.236) (-28.226, -39.952, -69.227) ( 0.01, 0.01, 0.01)
185: angle ( 0.224, 0.070, -0.135) ( 0.227, 0.072, -0.134) ( 0.07, 0.01, 0.01)
185: torsion ( -0.000, -0.006, 0.004) ( 0.000, -0.006, 0.004) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 60.894, -6.008, -10.233) ( 60.896, -6.008, -10.233) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 8 ( 81.326, -9.585, -5.836) ( 81.340, -9.581, -5.834) ( 0.02, 0.04, 0.04)
185: bond ( 84.815, -0.000, -0.000) ( 84.828, 0.000, 0.000) ( 0.02, 0.00, 0.00)
185: angle ( -0.000, 0.398, -0.043) ( 0.000, 0.401, -0.041) ( 0.00, 0.13, 0.01)
185: torsion ( -0.000, -0.000, -0.002) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -3.488, -9.982, -5.791) ( -3.488, -9.982, -5.791) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 9 (-38.408, 31.439, 64.243) (-38.403, 31.445, 64.253) ( 0.01, 0.02, 0.02)
185: bond (-28.241, 39.961, 69.197) (-28.239, 39.964, 69.207) ( 0.01, 0.01, 0.01)
185: angle ( 0.071, -0.115, 0.094) ( 0.073, -0.112, 0.095) ( 0.01, 0.03, 0.01)
185: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw (-10.238, -8.406, -5.048) (-10.238, -8.406, -5.048) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 10 (-37.054, 19.007, -66.658) (-37.049, 19.013, -66.648) ( 0.01, 0.03, 0.02)
185: bond (-28.186, 39.882, -69.132) (-28.184, 39.885, -69.123) ( 0.01, 0.01, 0.01)
185: angle ( 0.061, -0.204, -0.143) ( 0.063, -0.202, -0.142) ( 0.01, 0.05, 0.01)
185: torsion ( 0.007, -0.002, -0.004) ( 0.007, -0.002, -0.004) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -8.936, -20.668, 2.621) ( -8.936, -20.668, 2.621) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 11 ( 81.329, 9.798, 5.419) ( 81.343, 9.801, 5.423) ( 0.02, 0.03, 0.06)
185: bond ( 84.815, -0.023, -0.045) ( 84.829, -0.022, -0.045) ( 0.02, 0.00, 0.00)
185: angle ( -0.000, -0.204, -0.290) ( -0.000, -0.202, -0.287) ( 0.00, 0.04, 0.09)
185: torsion ( -0.000, 0.008, -0.005) ( -0.000, 0.008, -0.005) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -3.486, 10.017, 5.759) ( -3.486, 10.017, 5.759) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 12 (-37.251, 48.145, -49.889) (-37.247, 48.151, -49.878) ( 0.01, 0.01, 0.02)
185: bond (-28.274, 39.959, -69.218) (-28.273, 39.962, -69.209) ( 0.01, 0.01, 0.01)
185: angle ( 0.045, 0.152, 0.069) ( 0.047, 0.154, 0.070) ( 0.01, 0.03, 0.01)
185: torsion ( -0.009, -0.006, 0.000) ( -0.009, -0.006, 0.000) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -9.013, 8.040, 19.260) ( -9.013, 8.040, 19.261) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 13 (-38.542, -71.364, 5.090) (-38.538, -71.351, 5.094) ( 0.01, 0.02, 0.07)
185: bond (-28.276, -79.984, 0.044) (-28.274, -79.972, 0.045) ( 0.01, 0.02, 0.00)
185: angle ( 0.029, -0.011, 0.258) ( 0.031, -0.011, 0.261) ( 0.01, 0.00, 0.08)
185: torsion ( 0.014, -0.005, 0.009) ( 0.014, -0.005, 0.009) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw (-10.309, 8.636, 4.779) (-10.308, 8.636, 4.779) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: ok 10 # gradients
185: ok 11 # energy
185:
185: V A L I D A T E G R A D I E N T S
185:
185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
185: ----------------------------------------------------------------------------------------
185: 1 (-459.477, 649.250, -1124.640) (-425.030, 600.544, -1040.261) ( 7.50, 7.50, 7.50)
185: bond (-267.083, 377.923, -654.760) (-267.073, 377.932, -654.759) ( 0.00, 0.00, 0.00)
185: angle (-117.641, 165.638, -286.837) (-117.636, 165.643, -286.831) ( 0.00, 0.00, 0.00)
185: torsion ( -0.050, -0.016, -0.038) ( -0.049, -0.016, -0.038) ( 0.00, 0.00, 0.00)
185: oop (-74.704, 105.704, -183.005) (-40.272, 56.984, -98.633) (46.09, 46.09, 46.10)
185: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 2 (909.379, -95.010, 164.381) (909.405, -76.714, 132.762) ( 0.00, 19.26, 19.24)
185: bond (886.759, -0.001, 0.004) (886.777, 0.015, 0.020) ( 0.00, 0.00, 0.01)
185: angle ( -0.046, -62.174, 107.620) ( -0.038, -62.166, 107.627) ( 0.04, 0.01, 0.01)
185: torsion ( -0.000, 0.022, -0.008) ( 0.000, 0.022, -0.009) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -39.647, 68.632) ( 0.000, -21.376, 36.989) ( 0.00, 46.09, 46.11)
185: vdw ( 22.666, 6.790, -11.866) ( 22.666, 6.791, -11.866) ( 0.00, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 3 (-248.852, -890.906, 164.380) (-266.049, -884.780, 132.762) ( 6.91, 0.69, 19.24)
185: bond (-296.159, -835.902, -0.100) (-296.142, -835.885, -0.084) ( 0.01, 0.00, 0.16)
185: angle ( 58.775, -20.921, 107.642) ( 58.783, -20.913, 107.649) ( 0.01, 0.04, 0.01)
185: torsion ( 0.022, -0.008, 0.053) ( 0.023, -0.008, 0.053) ( 0.00, 0.00, 0.00)
185: oop ( 37.373, -13.235, 68.633) ( 20.150, -7.136, 36.989) (46.09, 46.09, 46.11)
185: vdw (-48.863, -20.839, -11.847) (-48.862, -20.839, -11.847) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 4 (-249.014, 303.413, 853.488) (-266.195, 327.787, 832.430) ( 6.90, 8.03, 2.47)
185: bond (-295.509, 418.119, 723.951) (-295.493, 418.136, 723.968) ( 0.01, 0.00, 0.00)
185: angle ( 58.556, -82.647, 71.621) ( 58.564, -82.640, 71.629) ( 0.01, 0.01, 0.01)
185: torsion ( -0.004, 0.020, -0.014) ( -0.003, 0.021, -0.013) ( 0.00, 0.00, 0.00)
185: oop ( 37.330, -52.822, 45.737) ( 20.122, -28.473, 24.654) (46.10, 46.10, 46.10)
185: vdw (-49.386, 20.743, 12.193) (-49.385, 20.743, 12.193) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 5 ( 31.733, 91.536, 0.053) ( 31.739, 91.548, 0.054) ( 0.02, 0.01, 0.01)
185: bond (-28.294, 79.889, -0.000) (-28.292, 79.901, 0.000) ( 0.01, 0.02, 0.00)
185: angle ( -0.225, -0.079, -0.029) ( -0.223, -0.079, -0.027) ( 0.05, 0.00, 0.01)
185: torsion ( -0.000, -0.000, -0.003) ( 0.000, 0.000, -0.004) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 60.252, 11.726, 0.085) ( 60.254, 11.726, 0.085) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 6 (-28.241, -39.940, 69.370) (-28.237, -39.935, 69.380) ( 0.01, 0.01, 0.01)
185: bond (-28.241, -39.967, 69.197) (-28.239, -39.964, 69.207) ( 0.01, 0.01, 0.01)
185: angle ( 0.099, 0.069, 0.081) ( 0.101, 0.070, 0.082) ( 0.02, 0.01, 0.01)
185: torsion ( -0.000, 0.009, 0.005) ( 0.000, 0.009, 0.005) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -0.100, -0.050, 0.086) ( -0.100, -0.050, 0.086) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 7 ( 32.824, -45.896, -79.574) ( 32.829, -45.891, -79.564) ( 0.02, 0.01, 0.01)
185: bond (-28.228, -39.956, -69.236) (-28.226, -39.952, -69.227) ( 0.01, 0.01, 0.01)
185: angle ( 0.157, 0.082, -0.114) ( 0.159, 0.084, -0.113) ( 0.03, 0.01, 0.01)
185: torsion ( -0.000, -0.015, 0.009) ( 0.000, -0.015, 0.009) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 60.894, -6.008, -10.233) ( 60.896, -6.008, -10.233) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 8 ( 81.326, -9.696, -5.838) ( 81.340, -9.693, -5.836) ( 0.02, 0.03, 0.05)
185: bond ( 84.815, -0.000, -0.000) ( 84.828, 0.000, 0.000) ( 0.02, 0.00, 0.00)
185: angle ( -0.000, 0.286, -0.043) ( 0.000, 0.289, -0.041) ( 0.00, 0.07, 0.01)
185: torsion ( -0.000, -0.000, -0.004) ( 0.000, 0.000, -0.003) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -3.488, -9.982, -5.791) ( -3.488, -9.982, -5.791) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 9 (-38.399, 31.454, 64.238) (-38.395, 31.459, 64.249) ( 0.01, 0.02, 0.02)
185: bond (-28.241, 39.961, 69.197) (-28.239, 39.964, 69.207) ( 0.01, 0.01, 0.01)
185: angle ( 0.079, -0.100, 0.089) ( 0.081, -0.098, 0.090) ( 0.01, 0.02, 0.01)
185: torsion ( 0.000, -0.000, 0.000) ( 0.001, -0.000, 0.000) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw (-10.238, -8.406, -5.048) (-10.238, -8.406, -5.048) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 10 (-37.018, 19.050, -66.648) (-37.014, 19.056, -66.638) ( 0.01, 0.03, 0.02)
185: bond (-28.186, 39.882, -69.132) (-28.184, 39.885, -69.123) ( 0.01, 0.01, 0.01)
185: angle ( 0.088, -0.157, -0.127) ( 0.090, -0.155, -0.126) ( 0.02, 0.03, 0.01)
185: torsion ( 0.016, -0.006, -0.010) ( 0.016, -0.006, -0.010) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -8.936, -20.668, 2.621) ( -8.936, -20.668, 2.621) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 11 ( 81.329, 9.860, 5.501) ( 81.343, 9.863, 5.504) ( 0.02, 0.03, 0.05)
185: bond ( 84.815, -0.023, -0.045) ( 84.829, -0.022, -0.045) ( 0.02, 0.00, 0.00)
185: angle ( -0.000, -0.153, -0.202) ( -0.000, -0.151, -0.199) ( 0.00, 0.03, 0.05)
185: torsion ( -0.000, 0.019, -0.011) ( -0.000, 0.019, -0.011) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -3.486, 10.017, 5.759) ( -3.486, 10.017, 5.759) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 12 (-37.250, 48.120, -49.904) (-37.246, 48.125, -49.894) ( 0.01, 0.01, 0.02)
185: bond (-28.274, 39.959, -69.218) (-28.273, 39.962, -69.209) ( 0.01, 0.01, 0.01)
185: angle ( 0.058, 0.135, 0.054) ( 0.059, 0.137, 0.055) ( 0.01, 0.02, 0.00)
185: torsion ( -0.020, -0.014, 0.000) ( -0.020, -0.014, 0.000) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -9.013, 8.040, 19.260) ( -9.013, 8.040, 19.261) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 13 (-38.494, -71.381, 5.049) (-38.490, -71.368, 5.051) ( 0.01, 0.02, 0.05)
185: bond (-28.276, -79.984, 0.044) (-28.274, -79.972, 0.045) ( 0.01, 0.02, 0.00)
185: angle ( 0.058, -0.021, 0.205) ( 0.060, -0.021, 0.207) ( 0.01, 0.00, 0.05)
185: torsion ( 0.033, -0.012, 0.020) ( 0.033, -0.012, 0.020) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw (-10.309, 8.636, 4.779) (-10.308, 8.636, 4.779) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: ok 12 # gradients
185: ok 13 # energy
185:
185: V A L I D A T E G R A D I E N T S
185:
185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
185: ----------------------------------------------------------------------------------------
185: 1 (-23.613, -2.210, 2.937) (-23.569, -2.180, 2.984) ( 0.18, 1.36, 1.58)
185: bond ( 37.054, -12.937, -8.013) ( 37.079, -12.911, -8.009) ( 0.07, 0.20, 0.05)
185: angle ( 8.962, 10.378, 2.516) ( 8.976, 10.387, 2.517) ( 0.16, 0.08, 0.05)
185: torsion ( 0.413, -0.973, 2.161) ( 0.413, -0.970, 2.180) ( 0.01, 0.23, 0.87)
185: oop ( -0.012, 0.041, -0.132) ( -0.010, 0.035, -0.109) ( 0.00, 0.03, 0.30)
185: vdw (-70.030, 1.280, 6.405) (-70.028, 1.279, 6.405) ( 0.00, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 2 ( 5.393, 18.793, 11.158) ( 5.423, 18.875, 11.055) ( 0.56, 0.44, 0.92)
185: bond ( 33.675, -25.493, -10.735) ( 33.703, -25.470, -10.732) ( 0.08, 0.09, 0.03)
185: angle ( 5.674, -17.005, -6.268) ( 5.685, -16.993, -6.267) ( 0.19, 0.07, 0.03)
185: torsion ( -0.145, -0.448, 2.063) ( -0.145, -0.446, 2.082) ( 0.00, 0.09, 0.93)
185: oop ( 0.056, -0.262, 0.769) ( 0.047, -0.218, 0.643) ( 0.05, 1.13, 9.71)
185: vdw (-33.868, 62.001, 25.328) (-33.867, 62.002, 25.328) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 3 ( 1.940, 56.571, 23.255) ( 1.997, 56.545, 23.470) ( 2.94, 0.05, 0.92)
185: bond (-19.349, -52.993, -17.882) (-19.321, -52.969, -17.878) ( 0.14, 0.04, 0.02)
185: angle ( 19.610, 45.310, 15.043) ( 19.622, 45.322, 15.044) ( 0.06, 0.03, 0.01)
185: torsion ( 0.402, -8.286, 20.372) ( 0.402, -8.283, 20.392) ( 0.01, 0.03, 0.10)
185: oop ( -0.091, 0.393, -1.144) ( -0.076, 0.328, -0.954) ( 0.14, 2.57, 16.66)
185: vdw ( 1.369, 72.147, 6.866) ( 1.370, 72.148, 6.866) ( 0.11, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 4 (-27.138, -3.592, -19.127) (-27.058, -4.344, -18.348) ( 0.30, 20.92, 4.08)
185: bond (-50.594, 14.579, 8.252) (-50.560, 14.605, 8.256) ( 0.07, 0.18, 0.05)
185: angle (-30.588, -25.587, 20.635) (-30.571, -25.572, 20.639) ( 0.06, 0.06, 0.02)
185: torsion ( -1.996, 13.629, -22.256) ( -1.996, 13.632, -22.238) ( 0.00, 0.02, 0.08)
185: oop ( -0.149, 3.849, -3.856) ( -0.122, 3.053, -3.103) ( 0.41, 20.67, 19.52)
185: vdw ( 56.189, -10.062, -21.902) ( 56.191, -10.062, -21.902) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 5 (-31.880, -44.982, 35.045) (-31.882, -44.749, 34.526) ( 0.01, 0.52, 1.48)
185: bond (-40.420, 41.995, 21.806) (-40.392, 42.018, 21.810) ( 0.07, 0.06, 0.02)
185: angle (-15.456, -7.499, -1.323) (-15.444, -7.487, -1.321) ( 0.08, 0.16, 0.14)
185: torsion ( 4.465, -13.505, 34.153) ( 4.466, -13.502, 34.172) ( 0.00, 0.02, 0.06)
185: oop ( 0.262, -1.152, 3.243) ( 0.219, -0.958, 2.700) ( 1.13, 16.82, 16.74)
185: vdw ( 19.269, -64.822, -22.834) ( 19.270, -64.821, -22.833) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 6 (-12.291, -27.965, -12.989) (-12.245, -27.951, -12.903) ( 0.37, 0.05, 0.66)
185: bond ( 44.261, 36.517, 8.020) ( 44.289, 36.540, 8.023) ( 0.06, 0.06, 0.04)
185: angle (-13.442, -1.258, 0.913) (-13.431, -1.246, 0.915) ( 0.08, 0.94, 0.13)
185: torsion ( -0.065, 2.436, -2.077) ( -0.065, 2.438, -2.058) ( 0.00, 0.09, 0.91)
185: oop ( -0.038, 0.156, -0.397) ( -0.032, 0.132, -0.334) ( 0.02, 0.39, 2.46)
185: vdw (-43.007, -65.816, -19.449) (-43.007, -65.815, -19.449) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 7 (-25.860, -1.136, 338.779) (-25.614, 0.247, 337.431) ( 0.95, 121.78, 0.40)
185: bond ( 65.767, 140.323, 186.598) ( 65.806, 140.339, 186.620) ( 0.06, 0.01, 0.01)
185: angle (-41.279, 19.132, 42.502) (-41.263, 19.142, 42.512) ( 0.04, 0.05, 0.02)
185: torsion (-46.293, -174.861, 111.475) (-46.292, -174.854, 111.480) ( 0.00, 0.00, 0.00)
185: oop ( -1.261, -6.768, 7.409) ( -1.070, -5.418, 6.024) (15.15, 19.95, 18.69)
185: vdw ( -2.796, 21.037, -9.205) ( -2.795, 21.038, -9.205) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 8 ( 2.007, -141.218, -337.027) ( 1.906, -139.418, -337.650) ( 5.02, 1.27, 0.18)
185: bond (-148.647, -41.584, -55.210) (-148.617, -41.572, -55.173) ( 0.02, 0.03, 0.07)
185: angle (150.718, -65.909, -63.785) (150.744, -65.902, -63.775) ( 0.02, 0.01, 0.02)
185: torsion (-23.473, 13.213, -231.721) (-23.472, 13.218, -231.720) ( 0.00, 0.04, 0.00)
185: oop ( 1.005, -10.683, 4.518) ( 0.847, -8.909, 3.846) (15.73, 16.60, 14.87)
185: vdw ( 22.404, -36.254, 9.172) ( 22.405, -36.253, 9.172) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 9 (-40.105, 25.157, -120.469) (-40.036, 24.105, -119.861) ( 0.17, 4.18, 0.50)
185: bond ( 30.421, -42.975, -81.162) ( 30.425, -42.968, -81.138) ( 0.01, 0.02, 0.03)
185: angle (-97.973, -21.203, -25.506) (-97.964, -21.203, -25.506) ( 0.01, 0.00, 0.00)
185: torsion ( -6.259, 116.531, -64.058) ( -6.259, 116.532, -64.058) ( 0.00, 0.00, 0.00)
185: oop ( -0.265, 5.425, -2.973) ( -0.209, 4.364, -2.389) ( 1.47, 19.56, 19.62)
185: vdw ( 33.971, -32.620, 53.230) ( 33.972, -32.619, 53.231) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 10 ( 91.167, 5.416, 71.329) ( 91.166, 4.769, 71.373) ( 0.00, 11.95, 0.06)
185: bond (226.913, -56.230, -30.230) (226.943, -56.204, -30.227) ( 0.01, 0.05, 0.01)
185: angle (-194.316, 65.945, -70.440) (-194.300, 65.958, -70.436) ( 0.01, 0.02, 0.01)
185: torsion ( 32.606, -18.848, 156.550) ( 32.607, -18.846, 156.563) ( 0.00, 0.01, 0.01)
185: oop ( 0.229, 4.708, -0.230) ( 0.181, 4.020, -0.205) ( 1.09, 14.62, 0.56)
185: vdw ( 25.735, 9.840, 15.679) ( 25.736, 9.841, 15.679) ( 0.00, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 11 (225.628, -206.652, 69.044) (225.683, -206.423, 69.714) ( 0.02, 0.11, 0.97)
185: bond ( 93.426, -53.532, 4.505) ( 93.459, -53.503, 4.510) ( 0.04, 0.05, 0.10)
185: angle (119.389, -90.859, 170.310) (119.405, -90.843, 170.313) ( 0.01, 0.02, 0.00)
185: torsion ( 13.029, -48.793, -96.910) ( 13.029, -48.791, -96.893) ( 0.00, 0.00, 0.02)
185: oop ( -0.069, -0.913, -3.501) ( -0.065, -0.731, -2.856) ( 0.03, 16.60, 18.45)
185: vdw ( -0.146, -12.555, -5.360) ( -0.146, -12.555, -5.360) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 12 (-93.468, -119.866, 38.940) (-93.411, -119.855, 38.827) ( 0.06, 0.01, 0.29)
185: bond (-186.226, -17.199, -4.867) (-186.184, -17.162, -4.865) ( 0.02, 0.21, 0.05)
185: angle (100.853, -104.886, -7.299) (100.869, -104.868, -7.296) ( 0.02, 0.02, 0.04)
185: torsion ( -3.809, 9.448, 48.069) ( -3.809, 9.448, 48.091) ( 0.00, 0.01, 0.04)
185: oop ( -0.012, 0.289, 1.060) ( -0.013, 0.245, 0.920) ( 0.00, 1.28, 13.28)
185: vdw ( -4.274, -7.518, 1.976) ( -4.274, -7.518, 1.977) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 13 ( 3.335, 288.444, -76.170) ( 3.362, 288.525, -75.893) ( 0.82, 0.03, 0.36)
185: bond ( 4.828, 149.615, -23.114) ( 4.856, 149.648, -23.113) ( 0.59, 0.02, 0.01)
185: angle ( 58.584, 79.414, -45.322) ( 58.600, 79.429, -45.321) ( 0.03, 0.02, 0.00)
185: torsion ( -0.800, 11.926, -13.399) ( -0.800, 11.927, -13.378) ( 0.02, 0.01, 0.16)
185: oop ( 0.110, -0.159, -1.678) ( 0.091, -0.129, -1.424) ( 0.21, 0.48, 15.12)
185: vdw (-59.388, 47.647, 7.343) (-59.386, 47.650, 7.343) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 14 ( 97.961, 147.551, 113.911) ( 98.001, 147.592, 113.202) ( 0.04, 0.03, 0.62)
185: bond (-154.829, 111.469, -0.872) (-154.804, 111.501, -0.871) ( 0.02, 0.03, 0.09)
185: angle (248.150, 36.634, 82.756) (248.166, 36.648, 82.756) ( 0.01, 0.04, 0.00)
185: torsion ( -1.838, -9.032, 27.518) ( -1.838, -9.032, 27.541) ( 0.02, 0.00, 0.08)
185: oop ( -0.039, 0.000, 3.201) ( -0.040, -0.006, 2.469) ( 0.00, 0.00, 22.88)
185: vdw ( 6.518, 8.480, 1.307) ( 6.518, 8.480, 1.307) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 15 (-105.638, -92.389, 26.667) (-105.524, -92.343, 27.540) ( 0.11, 0.05, 3.28)
185: bond ( 53.724, -43.269, -13.811) ( 53.752, -43.241, -13.809) ( 0.05, 0.06, 0.01)
185: angle (-150.033, -101.179, -4.308) (-150.019, -101.165, -4.309) ( 0.01, 0.01, 0.01)
185: torsion (-12.547, -1.115, 45.037) (-12.546, -1.115, 45.061) ( 0.00, 0.01, 0.05)
185: oop ( -0.413, 0.024, -4.236) ( -0.342, 0.027, -3.386) ( 2.93, 0.01, 20.05)
185: vdw ( 3.631, 53.150, 3.984) ( 3.631, 53.151, 3.984) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 16 (-73.437, 0.837, 32.603) (-73.425, 0.887, 32.365) ( 0.02, 4.21, 0.73)
185: bond ( 50.547, -70.937, -15.049) ( 50.574, -70.910, -15.048) ( 0.05, 0.04, 0.01)
185: angle (-70.177, 42.637, 8.768) (-70.165, 42.649, 8.768) ( 0.02, 0.03, 0.00)
185: torsion ( 3.371, -2.144, 22.650) ( 3.371, -2.143, 22.671) ( 0.02, 0.02, 0.09)
185: oop ( 0.179, -0.069, 1.564) ( 0.150, -0.060, 1.303) ( 0.52, 0.07, 16.70)
185: vdw (-57.357, 31.349, 14.670) (-57.356, 31.350, 14.670) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 17 (-38.012, 1.098, 26.556) (-37.969, 1.136, 26.591) ( 0.11, 3.43, 0.13)
185: bond ( 38.128, 64.277, 2.987) ( 38.153, 64.305, 2.988) ( 0.07, 0.04, 0.04)
185: angle ( 4.265, -26.112, -4.627) ( 4.279, -26.101, -4.627) ( 0.32, 0.04, 0.00)
185: torsion ( 3.666, -2.511, 22.904) ( 3.666, -2.510, 22.925) ( 0.01, 0.01, 0.09)
185: oop ( -0.014, 0.010, -0.082) ( -0.012, 0.008, -0.069) ( 0.00, 0.00, 0.11)
185: vdw (-84.058, -34.566, 5.374) (-84.056, -34.565, 5.374) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 18 ( -6.612, -14.388, 4.623) ( -6.583, -14.337, 4.539) ( 0.44, 0.35, 1.82)
185: bond (-23.301, 24.678, 5.043) (-23.273, 24.703, 5.044) ( 0.12, 0.10, 0.02)
185: angle ( 23.724, 18.525, -0.135) ( 23.734, 18.539, -0.135) ( 0.04, 0.08, 0.00)
185: torsion ( 0.087, -0.016, 3.427) ( 0.087, -0.016, 3.448) ( 0.00, 0.00, 0.62)
185: oop ( 0.058, -0.061, 0.636) ( 0.049, -0.051, 0.530) ( 0.06, 0.06, 6.75)
185: vdw ( -7.180, -57.513, -4.349) ( -7.180, -57.512, -4.349) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 19 ( 11.714, 20.273, 5.442) ( 11.764, 20.303, 5.582) ( 0.43, 0.14, 2.59)
185: bond ( 3.716, 51.056, 3.270) ( 3.743, 51.083, 3.271) ( 0.71, 0.05, 0.02)
185: angle (-53.611, 15.132, 7.002) (-53.599, 15.144, 7.002) ( 0.02, 0.08, 0.00)
185: torsion ( 1.337, -0.581, 6.526) ( 1.337, -0.581, 6.547) ( 0.01, 0.01, 0.32)
185: oop ( -0.057, 0.060, -0.698) ( -0.047, 0.050, -0.579) ( 0.06, 0.06, 8.29)
185: vdw ( 60.329, -45.394, -10.659) ( 60.330, -45.393, -10.659) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 20 ( 85.817, 0.348, 2.069) ( 85.847, 0.385, 2.035) ( 0.04, 1.29, 1.64)
185: bond (-102.276, 22.499, 12.095) (-102.251, 22.527, 12.096) ( 0.02, 0.13, 0.01)
185: angle (114.983, 0.338, -13.795) (114.997, 0.349, -13.795) ( 0.01, 0.36, 0.00)
185: torsion ( 3.315, 2.200, 13.926) ( 3.315, 2.200, 13.947) ( 0.01, 0.01, 0.15)
185: oop ( 0.081, 0.015, 0.475) ( 0.070, 0.011, 0.419) ( 0.09, 0.01, 2.68)
185: vdw ( 69.714, -24.704, -10.632) ( 69.716, -24.702, -10.632) ( 0.00, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 21 (-66.238, 22.367, 95.317) (-66.197, 22.317, 95.067) ( 0.06, 0.22, 0.26)
185: bond ( 55.099, -110.431, 101.265) ( 55.118, -110.408, 101.284) ( 0.03, 0.02, 0.02)
185: angle (-100.710, 88.879, -129.473) (-100.696, 88.891, -129.464) ( 0.01, 0.01, 0.01)
185: torsion (-18.856, 33.146, 127.144) (-18.854, 33.148, 127.149) ( 0.01, 0.01, 0.00)
185: oop ( -0.022, 0.319, 1.038) ( -0.016, 0.233, 0.756) ( 0.01, 2.77, 27.17)
185: vdw ( -1.750, 10.454, -4.658) ( -1.749, 10.454, -4.658) ( 0.02, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 22 ( 10.945, -26.557, 21.043) ( 10.974, -26.528, 21.072) ( 0.26, 0.11, 0.14)
185: bond ( 78.061, -32.255, -59.087) ( 78.080, -32.237, -59.068) ( 0.02, 0.05, 0.03)
185: angle (-71.166, -17.158, 58.672) (-71.158, -17.148, 58.681) ( 0.01, 0.05, 0.02)
185: torsion ( 16.636, 5.460, 15.588) ( 16.636, 5.461, 15.588) ( 0.00, 0.02, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw (-12.585, 17.395, 5.870) (-12.584, 17.396, 5.870) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 23 ( 33.427, -21.864, 6.423) ( 33.457, -21.835, 6.452) ( 0.09, 0.13, 0.45)
185: bond (-69.515, -53.766, 16.940) (-69.496, -53.748, 16.959) ( 0.03, 0.03, 0.11)
185: angle (104.511, 2.138, -2.504) (104.521, 2.147, -2.495) ( 0.01, 0.41, 0.34)
185: torsion ( 7.290, -4.506, 14.180) ( 7.291, -4.505, 14.182) ( 0.01, 0.02, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -8.860, 34.269, -22.193) ( -8.858, 34.270, -22.193) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 24 (-59.522, 73.111, -61.491) (-59.480, 73.147, -61.474) ( 0.07, 0.05, 0.03)
185: bond ( -1.423, -127.289, 25.653) ( -1.396, -127.270, 25.672) ( 1.85, 0.02, 0.07)
185: angle (-73.912, 231.350, -63.017) (-73.899, 231.367, -63.008) ( 0.02, 0.01, 0.01)
185: torsion ( -1.153, -2.884, -31.550) ( -1.153, -2.883, -31.544) ( 0.07, 0.07, 0.02)
185: oop ( -0.002, 0.011, 0.067) ( -0.002, 0.008, 0.050) ( 0.00, 0.00, 0.11)
185: vdw ( 16.968, -28.077, 7.357) ( 16.969, -28.076, 7.357) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 25 ( -9.675, 6.016, -13.876) ( -9.641, 6.050, -13.844) ( 0.35, 0.57, 0.23)
185: bond (-21.693, 101.511, -10.537) (-21.673, 101.529, -10.518) ( 0.09, 0.02, 0.17)
185: angle (-41.649, -155.895, 4.820) (-41.638, -155.882, 4.830) ( 0.03, 0.01, 0.22)
185: torsion ( -2.346, -4.745, -0.756) ( -2.345, -4.743, -0.754) ( 0.03, 0.03, 0.21)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 56.013, 65.145, -7.403) ( 56.015, 65.146, -7.403) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 26 (-66.360, 63.008, 151.800) (-66.326, 63.047, 151.841) ( 0.05, 0.06, 0.03)
185: bond ( 23.914, -31.082, 126.884) ( 23.934, -31.059, 126.909) ( 0.08, 0.07, 0.02)
185: angle (-80.332, 108.889, -9.633) (-80.318, 108.904, -9.619) ( 0.02, 0.01, 0.15)
185: torsion ( -4.548, -7.157, 32.760) ( -4.547, -7.156, 32.761) ( 0.01, 0.02, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -5.395, -7.642, 1.790) ( -5.394, -7.642, 1.790) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 27 ( -3.335, 28.070, 31.883) ( -3.302, 28.101, 31.915) ( 1.00, 0.11, 0.10)
185: bond ( -2.543, 116.577, 10.472) ( -2.523, 116.596, 10.490) ( 0.81, 0.02, 0.17)
185: angle (-14.795, -77.489, -16.820) (-14.784, -77.477, -16.808) ( 0.08, 0.02, 0.07)
185: torsion ( 3.122, -17.800, 28.898) ( 3.123, -17.799, 28.899) ( 0.01, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 10.881, 6.781, 9.333) ( 10.882, 6.781, 9.333) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 28 (-24.969, -88.911, 251.020) (-24.932, -88.876, 251.061) ( 0.15, 0.04, 0.02)
185: bond ( 27.243, -89.704, 157.951) ( 27.263, -89.683, 157.978) ( 0.08, 0.02, 0.02)
185: angle (-61.752, 2.506, 67.387) (-61.736, 2.520, 67.401) ( 0.03, 0.56, 0.02)
185: torsion ( 16.304, 4.570, 25.812) ( 16.305, 4.570, 25.813) ( 0.00, 0.01, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -6.765, -6.283, -0.131) ( -6.764, -6.283, -0.131) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 29 (121.830, 139.624, 6.344) (121.601, 140.012, 6.557) ( 0.19, 0.28, 3.36)
185: bond ( 53.237, 119.656, 38.714) ( 53.256, 119.676, 38.733) ( 0.04, 0.02, 0.05)
185: angle ( 33.866, 64.258, -10.453) ( 33.877, 64.269, -10.439) ( 0.03, 0.02, 0.14)
185: torsion ( 11.309, -24.297, 36.020) ( 11.309, -24.296, 36.020) ( 0.00, 0.00, 0.00)
185: oop ( 2.504, -3.437, -1.712) ( 2.244, -3.079, -1.533) (10.38, 10.39, 10.43)
185: vdw ( 20.914, -16.557, -56.225) ( 20.915, -16.557, -56.224) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 30 (-634.732, -306.472, -606.488) (-632.744, -308.968, -607.724) ( 0.31, 0.81, 0.20)
185: bond (-277.869, 75.610, -564.058) (-277.851, 75.624, -564.017) ( 0.01, 0.02, 0.01)
185: angle (-406.214, -378.621, 3.969) (-406.199, -378.612, 3.979) ( 0.00, 0.00, 0.23)
185: torsion ( 7.598, -8.679, 14.394) ( 7.598, -8.679, 14.394) ( 0.00, 0.01, 0.00)
185: oop ( -9.905, 13.111, 6.630) ( -7.950, 10.593, 5.341) (19.74, 19.21, 19.44)
185: vdw ( 51.658, -7.894, -67.422) ( 51.659, -7.894, -67.421) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 31 (255.888, -20.863, 326.222) (255.033, -19.748, 326.821) ( 0.33, 5.34, 0.18)
185: bond (-25.278, -142.548, 236.213) (-25.277, -142.539, 236.238) ( 0.01, 0.01, 0.01)
185: angle (245.224, 135.470, 107.978) (245.229, 135.472, 107.978) ( 0.00, 0.00, 0.00)
185: torsion ( 16.660, -22.922, -12.048) ( 16.659, -22.923, -12.048) ( 0.00, 0.00, 0.00)
185: oop ( 3.710, -4.857, -2.534) ( 2.848, -3.754, -1.960) (23.23, 22.71, 22.63)
185: vdw ( 15.572, 13.995, -3.387) ( 15.573, 13.995, -3.387) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 32 (714.427, 258.670, -21.571) (713.613, 259.733, -21.011) ( 0.11, 0.41, 2.60)
185: bond (224.614, 7.051, 333.105) (224.621, 7.049, 333.121) ( 0.00, 0.02, 0.01)
185: angle (185.180, 209.834, -129.309) (185.184, 209.837, -129.308) ( 0.00, 0.00, 0.00)
185: torsion (-17.793, 24.359, 11.482) (-17.793, 24.359, 11.482) ( 0.00, 0.00, 0.00)
185: oop ( 3.689, -4.821, -2.386) ( 2.858, -3.759, -1.847) (22.53, 22.02, 22.57)
185: vdw (318.736, 22.247, -234.463) (318.744, 22.246, -234.459) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 33 ( 71.242, -142.602, -9.270) ( 71.247, -142.570, -9.245) ( 0.01, 0.02, 0.27)
185: bond ( -6.359, -151.413, -79.773) ( -6.359, -151.384, -79.756) ( 0.00, 0.02, 0.02)
185: angle ( 74.980, -19.554, 66.012) ( 74.984, -19.551, 66.020) ( 0.01, 0.01, 0.01)
185: torsion ( -8.427, 9.675, -6.479) ( -8.427, 9.676, -6.479) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 11.049, 18.689, 10.970) ( 11.050, 18.690, 10.970) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 34 (-57.580, 58.619, -138.104) (-57.548, 58.623, -138.077) ( 0.06, 0.01, 0.02)
185: bond (-63.307, 3.061, -175.086) (-63.282, 3.062, -175.065) ( 0.04, 0.04, 0.01)
185: angle ( 11.175, 1.052, 6.951) ( 11.181, 1.055, 6.956) ( 0.05, 0.32, 0.08)
185: torsion ( -3.889, 38.685, 2.208) ( -3.889, 38.685, 2.208) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -1.559, 15.821, 27.823) ( -1.558, 15.821, 27.823) ( 0.05, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 35 ( 12.880, -1.499, -9.262) ( 12.896, -1.500, -9.241) ( 0.13, 0.08, 0.23)
185: bond ( 16.396, -0.223, -1.751) ( 16.411, -0.223, -1.751) ( 0.09, 0.00, 0.01)
185: angle ( -0.183, -3.658, -1.246) ( -0.183, -3.654, -1.246) ( 0.00, 0.10, 0.03)
185: torsion ( -0.658, 2.290, -6.462) ( -0.658, 2.290, -6.457) ( 0.00, 0.03, 0.07)
185: oop ( -0.010, 0.033, -0.096) ( -0.008, 0.028, -0.080) ( 0.00, 0.02, 0.16)
185: vdw ( -2.666, 0.060, 0.293) ( -2.666, 0.060, 0.293) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 36 ( 1.682, -17.045, 4.237) ( 1.691, -17.045, 4.278) ( 0.55, 0.00, 0.97)
185: bond ( 7.488, -13.781, -5.274) ( 7.491, -13.770, -5.272) ( 0.04, 0.08, 0.03)
185: angle ( -4.769, -2.422, -0.447) ( -4.766, -2.421, -0.447) ( 0.07, 0.03, 0.00)
185: torsion ( 0.762, -3.146, 9.292) ( 0.762, -3.145, 9.297) ( 0.00, 0.02, 0.05)
185: oop ( -0.016, 0.071, -0.208) ( -0.013, 0.059, -0.173) ( 0.00, 0.08, 0.73)
185: vdw ( -1.782, 2.233, 0.873) ( -1.782, 2.233, 0.873) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 37 (-13.474, -16.279, 2.644) (-13.472, -16.245, 2.585) ( 0.02, 0.21, 2.24)
185: bond ( -8.186, -13.103, -3.777) ( -8.182, -13.093, -3.776) ( 0.05, 0.08, 0.02)
185: angle ( 16.163, -8.868, -4.283) ( 16.166, -8.867, -4.283) ( 0.02, 0.01, 0.01)
185: torsion ( 1.541, -5.826, 16.856) ( 1.541, -5.826, 16.860) ( 0.00, 0.01, 0.03)
185: oop ( 0.033, -0.137, 0.403) ( 0.028, -0.115, 0.337) ( 0.02, 0.30, 2.62)
185: vdw (-23.026, 11.655, -6.553) (-23.025, 11.655, -6.553) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 38 ( 1.702, 16.175, -14.981) ( 1.724, 16.112, -14.751) ( 1.32, 0.39, 1.54)
185: bond ( -5.820, 11.039, 4.124) ( -5.817, 11.050, 4.125) ( 0.05, 0.10, 0.04)
185: angle ( 12.767, 6.308, 1.110) ( 12.770, 6.308, 1.110) ( 0.03, 0.01, 0.00)
185: torsion ( -1.134, 5.864, -17.312) ( -1.134, 5.864, -17.307) ( 0.00, 0.01, 0.03)
185: oop ( -0.098, 0.449, -1.342) ( -0.082, 0.374, -1.117) ( 0.16, 3.39, 16.73)
185: vdw ( -4.012, -7.485, -1.562) ( -4.012, -7.485, -1.562) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 39 ( 7.581, 16.776, -20.433) ( 7.594, 16.772, -20.382) ( 0.16, 0.02, 0.25)
185: bond ( 8.737, 13.297, 3.406) ( 8.741, 13.307, 3.407) ( 0.05, 0.08, 0.02)
185: angle ( 2.916, -1.685, -0.910) ( 2.919, -1.685, -0.910) ( 0.10, 0.06, 0.02)
185: torsion ( -2.476, 7.286, -22.114) ( -2.476, 7.286, -22.110) ( 0.00, 0.01, 0.02)
185: oop ( -0.031, 0.090, -0.274) ( -0.026, 0.076, -0.229) ( 0.02, 0.13, 1.23)
185: vdw ( -1.565, -2.212, -0.540) ( -1.565, -2.212, -0.540) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 40 ( 32.749, 16.958, -149.806) ( 32.672, 16.278, -149.079) ( 0.23, 4.01, 0.49)
185: bond ( 33.459, -55.246, -49.387) ( 33.463, -55.235, -49.378) ( 0.01, 0.02, 0.02)
185: angle (-26.229, -1.697, -15.875) (-26.224, -1.697, -15.874) ( 0.02, 0.03, 0.01)
185: torsion ( 34.711, 62.839, -46.773) ( 34.711, 62.841, -46.772) ( 0.00, 0.00, 0.00)
185: oop ( 0.596, 4.195, -4.289) ( 0.509, 3.503, -3.573) ( 5.14, 16.51, 16.70)
185: vdw ( -9.787, 6.866, -33.483) ( -9.786, 6.867, -33.482) ( 0.01, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 41 (-65.197, -69.425, -57.284) (-65.175, -69.429, -57.385) ( 0.03, 0.01, 0.18)
185: bond ( 10.154, -5.855, 1.667) ( 10.165, -5.852, 1.667) ( 0.11, 0.06, 0.01)
185: angle (-38.237, -64.749, 5.881) (-38.236, -64.745, 5.881) ( 0.00, 0.01, 0.00)
185: torsion ( 7.173, -12.413, -87.325) ( 7.173, -12.413, -87.319) ( 0.00, 0.00, 0.01)
185: oop ( -0.035, 0.067, 0.450) ( -0.027, 0.051, 0.343) ( 0.03, 0.10, 4.83)
185: vdw (-44.252, 13.526, 22.043) (-44.251, 13.530, 22.043) ( 0.00, 0.03, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 42 ( 12.007, 0.809, -50.538) ( 12.023, 0.815, -50.506) ( 0.13, 0.46, 0.06)
185: bond ( 0.960, -0.653, -0.220) ( 0.970, -0.649, -0.219) ( 0.96, 0.29, 0.01)
185: angle ( 19.290, 28.705, 0.377) ( 19.291, 28.708, 0.377) ( 0.01, 0.01, 0.00)
185: torsion (-10.675, 8.352, -71.968) (-10.675, 8.352, -71.964) ( 0.00, 0.00, 0.01)
185: oop ( -0.024, 0.019, -0.163) ( -0.020, 0.016, -0.137) ( 0.01, 0.01, 0.43)
185: vdw ( 2.457, -35.613, 21.436) ( 2.457, -35.612, 21.436) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 43 ( 12.317, 5.787, 17.733) ( 12.331, 5.792, 17.749) ( 0.12, 0.08, 0.09)
185: bond ( 14.478, 6.220, -0.840) ( 14.490, 6.223, -0.840) ( 0.09, 0.04, 0.01)
185: angle ( -1.288, 3.054, 0.437) ( -1.288, 3.058, 0.437) ( 0.05, 0.11, 0.00)
185: torsion ( 1.897, -1.940, 18.353) ( 1.897, -1.940, 18.358) ( 0.00, 0.00, 0.03)
185: oop ( -0.007, 0.007, -0.068) ( -0.006, 0.006, -0.057) ( 0.00, 0.00, 0.08)
185: vdw ( -2.763, -1.555, -0.150) ( -2.763, -1.555, -0.150) ( 0.00, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 44 ( -4.598, 11.285, 10.406) ( -4.591, 11.297, 10.440) ( 0.16, 0.10, 0.33)
185: bond ( 1.748, 14.035, 1.261) ( 1.748, 14.050, 1.262) ( 0.02, 0.10, 0.01)
185: angle ( -6.788, 0.776, 0.761) ( -6.784, 0.776, 0.761) ( 0.06, 0.00, 0.00)
185: torsion ( 0.817, -0.896, 8.840) ( 0.817, -0.896, 8.845) ( 0.00, 0.01, 0.06)
185: oop ( -0.016, 0.017, -0.169) ( -0.014, 0.014, -0.140) ( 0.00, 0.01, 0.49)
185: vdw ( -0.359, -2.647, -0.287) ( -0.358, -2.647, -0.287) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 45 (-18.905, 0.809, -12.324) (-18.899, 0.821, -12.374) ( 0.03, 1.03, 0.41)
185: bond (-14.221, 10.344, 2.191) (-14.211, 10.350, 2.191) ( 0.07, 0.05, 0.01)
185: angle ( -5.224, -7.145, -0.135) ( -5.222, -7.142, -0.135) ( 0.03, 0.04, 0.00)
185: torsion ( -1.335, 1.208, -14.366) ( -1.335, 1.208, -14.361) ( 0.00, 0.00, 0.04)
185: oop ( 0.031, -0.028, 0.331) ( 0.026, -0.023, 0.275) ( 0.02, 0.01, 1.85)
185: vdw ( 1.844, -3.571, -0.344) ( 1.844, -3.571, -0.344) ( 0.00, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 46 (-28.919, -53.589, -18.437) (-28.911, -53.576, -18.487) ( 0.02, 0.02, 0.27)
185: bond (-13.365, -4.730, 1.249) (-13.352, -4.729, 1.249) ( 0.10, 0.04, 0.01)
185: angle (-15.396, 44.841, 5.200) (-15.395, 44.844, 5.200) ( 0.00, 0.01, 0.00)
185: torsion ( -0.655, 0.154, -6.424) ( -0.655, 0.154, -6.419) ( 0.00, 0.00, 0.08)
185: oop ( 0.042, -0.025, 0.355) ( 0.036, -0.022, 0.301) ( 0.03, 0.01, 1.93)
185: vdw ( 0.455, -93.828, -18.818) ( 0.455, -93.825, -18.818) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 47 (-26.566, 25.212, -28.839) (-26.560, 25.217, -28.827) ( 0.02, 0.02, 0.04)
185: bond (-11.055, -3.483, -22.909) (-11.053, -3.483, -22.898) ( 0.02, 0.00, 0.05)
185: angle ( -7.141, 8.375, 2.171) ( -7.139, 8.379, 2.171) ( 0.04, 0.04, 0.03)
185: torsion ( -7.520, 25.795, -0.294) ( -7.519, 25.796, -0.294) ( 0.01, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -0.850, -5.475, -7.806) ( -0.850, -5.475, -7.806) ( 0.02, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 48 (-24.351, -25.990, 1.795) (-24.340, -25.984, 1.798) ( 0.05, 0.02, 0.15)
185: bond (-45.915, -22.615, -5.946) (-45.904, -22.612, -5.946) ( 0.02, 0.01, 0.00)
185: angle ( 15.706, -30.909, -3.723) ( 15.707, -30.907, -3.721) ( 0.00, 0.01, 0.06)
185: torsion ( 6.875, -19.736, 21.983) ( 6.875, -19.736, 21.983) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -1.017, 47.271, -10.519) ( -1.016, 47.272, -10.519) ( 0.02, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 49 ( 36.796, 11.520, 38.836) ( 36.800, 11.522, 38.849) ( 0.01, 0.02, 0.03)
185: bond ( 11.190, -1.507, 41.064) ( 11.191, -1.507, 41.077) ( 0.01, 0.01, 0.03)
185: angle ( 17.459, -15.585, -5.329) ( 17.462, -15.583, -5.329) ( 0.01, 0.01, 0.00)
185: torsion ( 12.306, 23.863, -2.477) ( 12.306, 23.864, -2.477) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -4.159, 4.748, 5.578) ( -4.159, 4.748, 5.579) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 50 (-29.076, 33.154, -18.847) (-29.072, 33.167, -18.843) ( 0.01, 0.04, 0.02)
185: bond ( -5.456, 33.426, -8.494) ( -5.455, 33.439, -8.494) ( 0.00, 0.04, 0.01)
185: angle ( 32.312, 2.037, -12.737) ( 32.315, 2.037, -12.735) ( 0.01, 0.01, 0.02)
185: torsion (-18.145, -7.077, -16.210) (-18.144, -7.077, -16.209) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw (-37.788, 4.768, 18.595) (-37.787, 4.768, 18.595) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 51 (-10.073, 11.672, -43.302) (-10.064, 11.676, -43.294) ( 0.08, 0.04, 0.02)
185: bond ( 31.678, -13.145, -36.411) ( 31.683, -13.145, -36.404) ( 0.02, 0.01, 0.02)
185: angle ( -1.895, -34.657, 10.864) ( -1.893, -34.655, 10.865) ( 0.07, 0.01, 0.01)
185: torsion ( 7.134, -5.604, 8.233) ( 7.135, -5.604, 8.233) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw (-46.990, 65.079, -25.988) (-46.989, 65.080, -25.988) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 52 (-13.218, 31.397, -25.916) (-13.213, 31.408, -25.912) ( 0.04, 0.04, 0.01)
185: bond (-13.699, 29.311, -10.293) (-13.697, 29.322, -10.292) ( 0.02, 0.04, 0.01)
185: angle (-26.614, -9.753, 7.628) (-26.611, -9.752, 7.630) ( 0.01, 0.01, 0.02)
185: torsion ( 0.561, -1.856, -6.034) ( 0.561, -1.856, -6.034) ( 0.00, 0.00, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 26.533, 13.695, -17.217) ( 26.534, 13.695, -17.217) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 53 ( 4.736, 13.131, 39.313) ( 4.742, 13.134, 39.324) ( 0.12, 0.03, 0.03)
185: bond ( 21.570, 8.503, 35.884) ( 21.574, 8.504, 35.894) ( 0.02, 0.00, 0.03)
185: angle ( -3.708, -26.999, 8.623) ( -3.707, -26.997, 8.624) ( 0.04, 0.01, 0.01)
185: torsion ( -2.608, 2.873, 0.887) ( -2.608, 2.873, 0.887) ( 0.01, 0.01, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw (-10.518, 28.753, -6.080) (-10.518, 28.754, -6.080) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 54 ( 72.754, 0.873, -14.533) ( 72.760, 0.880, -14.521) ( 0.01, 0.58, 0.08)
185: bond ( 1.977, 20.116, -45.686) ( 1.977, 20.119, -45.674) ( 0.01, 0.01, 0.03)
185: angle ( 13.749, 30.884, 14.200) ( 13.753, 30.886, 14.200) ( 0.03, 0.01, 0.00)
185: torsion ( 2.619, 9.092, 4.119) ( 2.620, 9.093, 4.119) ( 0.01, 0.01, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 54.409, -59.219, 12.834) ( 54.410, -59.218, 12.834) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 55 ( 43.347, 21.559, 39.370) ( 43.352, 21.568, 39.378) ( 0.01, 0.04, 0.02)
185: bond ( -2.040, 32.043, 31.725) ( -2.040, 32.050, 31.732) ( 0.01, 0.02, 0.02)
185: angle ( 35.192, 14.594, -12.480) ( 35.196, 14.595, -12.479) ( 0.01, 0.01, 0.01)
185: torsion ( -0.882, -8.652, 8.681) ( -0.882, -8.651, 8.681) ( 0.02, 0.01, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 11.077, -16.427, 11.443) ( 11.078, -16.426, 11.443) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 56 ( 20.739, -16.581, 38.050) ( 20.744, -16.575, 38.062) ( 0.02, 0.04, 0.03)
185: bond ( -1.456, -14.668, 26.526) ( -1.456, -14.665, 26.536) ( 0.01, 0.02, 0.04)
185: angle ( -7.505, -1.343, -1.153) ( -7.502, -1.341, -1.153) ( 0.04, 0.13, 0.05)
185: torsion ( 12.012, -6.112, -2.718) ( 12.012, -6.111, -2.718) ( 0.00, 0.01, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 17.689, 5.542, 15.396) ( 17.690, 5.543, 15.396) ( 0.01, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 57 ( -9.513, -10.340, -51.789) ( -9.509, -10.332, -51.780) ( 0.05, 0.08, 0.02)
185: bond ( 1.529, -22.811, -24.383) ( 1.529, -22.804, -24.376) ( 0.01, 0.03, 0.03)
185: angle ( 2.795, 3.734, -3.320) ( 2.799, 3.735, -3.319) ( 0.12, 0.03, 0.03)
185: torsion (-11.027, 11.386, -11.344) (-11.027, 11.386, -11.344) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -2.810, -2.650, -12.741) ( -2.809, -2.649, -12.741) ( 0.04, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 58 ( 7.764, -8.888, -82.637) ( 7.767, -8.880, -82.625) ( 0.04, 0.09, 0.01)
185: bond ( 0.583, 21.754, -28.028) ( 0.582, 21.759, -28.020) ( 0.01, 0.02, 0.03)
185: angle ( -6.302, -6.960, -5.535) ( -6.299, -6.957, -5.534) ( 0.05, 0.03, 0.03)
185: torsion ( 11.584, -9.359, -7.027) ( 11.585, -9.359, -7.027) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 1.899, -14.323, -42.046) ( 1.899, -14.323, -42.045) ( 0.02, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 59 ( 15.771, -54.382, 11.456) ( 15.776, -54.374, 11.464) ( 0.03, 0.01, 0.07)
185: bond ( -2.380, -21.430, 23.359) ( -2.380, -21.424, 23.366) ( 0.00, 0.03, 0.03)
185: angle ( -0.520, 6.883, 6.258) ( -0.517, 6.884, 6.259) ( 0.17, 0.02, 0.02)
185: torsion ( 20.490, -19.643, -15.922) ( 20.490, -19.642, -15.922) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -1.819, -20.193, -2.239) ( -1.818, -20.192, -2.239) ( 0.05, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 60 (-20.601, -1.270, -45.454) (-20.596, -1.265, -45.443) ( 0.02, 0.41, 0.02)
185: bond ( -2.300, -15.456, -26.859) ( -2.300, -15.452, -26.849) ( 0.00, 0.02, 0.04)
185: angle ( 20.424, -0.699, -1.349) ( 20.427, -0.698, -1.348) ( 0.02, 0.12, 0.04)
185: torsion (-15.240, 28.309, -14.988) (-15.239, 28.309, -14.987) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw (-23.486, -13.424, -2.259) (-23.484, -13.424, -2.259) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 61 (-36.188, 29.042, -85.024) (-36.183, 29.055, -85.019) ( 0.01, 0.04, 0.01)
185: bond ( -2.350, 35.403, -10.280) ( -2.350, 35.416, -10.279) ( 0.00, 0.04, 0.01)
185: angle ( -5.201, -7.746, -25.504) ( -5.198, -7.746, -25.500) ( 0.06, 0.00, 0.01)
185: torsion (-15.969, -16.076, -51.740) (-15.969, -16.077, -51.740) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw (-12.668, 17.462, 2.500) (-12.667, 17.462, 2.500) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 62 (-15.019, -62.910, -10.944) (-15.015, -62.898, -10.940) ( 0.03, 0.02, 0.04)
185: bond ( 9.749, -31.825, 15.219) ( 9.750, -31.815, 15.221) ( 0.01, 0.03, 0.01)
185: angle ( -8.627, 5.965, 17.990) ( -8.625, 5.965, 17.993) ( 0.03, 0.01, 0.01)
185: torsion (-15.181, -21.195, -34.574) (-15.181, -21.194, -34.575) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -0.960, -15.855, -9.579) ( -0.960, -15.854, -9.579) ( 0.02, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 63 (-28.471, 30.602, -47.591) (-28.466, 30.605, -47.578) ( 0.02, 0.01, 0.03)
185: bond (-13.150, -6.799, -35.271) (-13.148, -6.799, -35.260) ( 0.01, 0.00, 0.03)
185: angle (-17.889, 11.898, 4.374) (-17.886, 11.901, 4.375) ( 0.01, 0.02, 0.01)
185: torsion ( -4.815, 38.873, -5.700) ( -4.815, 38.873, -5.700) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 7.383, -13.370, -10.993) ( 7.384, -13.369, -10.993) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 64 ( 12.189, 96.663, -26.883) ( 12.188, 96.685, -26.877) ( 0.00, 0.02, 0.02)
185: bond ( 8.251, 84.539, -22.501) ( 8.251, 84.561, -22.500) ( 0.00, 0.03, 0.00)
185: angle ( 2.144, -11.923, -44.028) ( 2.144, -11.923, -44.025) ( 0.00, 0.00, 0.01)
185: torsion ( 0.474, -0.037, 0.033) ( 0.474, -0.037, 0.033) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 1.319, 24.085, 39.613) ( 1.319, 24.085, 39.614) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 65 (-284.611, 11.023, 333.937) (-284.581, 11.023, 333.948) ( 0.01, 0.00, 0.00)
185: bond ( 9.512, 1.540, -0.214) ( 9.534, 1.541, -0.214) ( 0.24, 0.04, 0.00)
185: angle ( -0.345, 0.715, -10.236) ( -0.345, 0.715, -10.232) ( 0.00, 0.00, 0.04)
185: torsion ( -0.025, 0.154, 0.012) ( -0.025, 0.154, 0.012) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw (-293.753, 8.613, 344.376) (-293.745, 8.613, 344.383) ( 0.00, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: ok 14 # gradients
185: ok 15 # energy
185:
185: V A L I D A T E G R A D I E N T S
185:
185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
185: ----------------------------------------------------------------------------------------
185: 1 (301.772, 181.352, 45.300) (301.694, 180.986, 45.998) ( 0.03, 0.20, 1.54)
185: bond ( -1.833, -0.557, -0.639) ( -1.799, -0.537, -0.631) ( 1.87, 1.12, 0.49)
185: angle (290.509, 137.927, 119.299) (290.523, 137.938, 119.304) ( 0.00, 0.01, 0.00)
185: torsion ( 12.278, 42.204, -69.671) ( 12.279, 42.210, -69.655) ( 0.00, 0.01, 0.02)
185: oop ( 0.666, 2.233, -3.691) ( 0.540, 1.829, -3.022) ( 8.41, 18.09, 18.14)
185: vdw ( 0.152, -0.454, 0.002) ( 0.152, -0.454, 0.002) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 2 (-247.311, -31.248, 77.114) (-247.151, -30.869, 76.570) ( 0.06, 1.21, 0.70)
185: bond ( 2.768, 2.470, 2.169) ( 2.795, 2.489, 2.176) ( 0.97, 0.79, 0.33)
185: angle (-228.121, 23.105, -12.124) (-228.109, 23.115, -12.121) ( 0.01, 0.04, 0.03)
185: torsion (-18.738, -51.579, 86.865) (-18.737, -51.574, 86.881) ( 0.00, 0.01, 0.02)
185: oop ( -0.643, -1.871, 3.129) ( -0.523, -1.527, 2.559) ( 7.71, 18.39, 18.22)
185: vdw ( -2.578, -3.373, -2.925) ( -2.577, -3.373, -2.925) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 3 ( 53.994, 107.586, -72.680) ( 53.960, 107.403, -72.295) ( 0.06, 0.17, 0.53)
185: bond ( 4.664, -1.988, -0.584) ( 4.689, -1.967, -0.575) ( 0.53, 1.05, 0.52)
185: angle ( 30.408, 40.045, 38.844) ( 30.422, 40.056, 38.849) ( 0.05, 0.03, 0.01)
185: torsion ( 23.917, 67.645, -110.408) ( 23.918, 67.650, -110.396) ( 0.00, 0.01, 0.01)
185: oop ( 0.405, 1.150, -1.877) ( 0.331, 0.931, -1.519) ( 3.03, 19.03, 19.05)
185: vdw ( -5.400, 0.733, 1.346) ( -5.400, 0.733, 1.346) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 4 (-219.542, -42.542, -106.540) (-219.533, -42.595, -106.018) ( 0.00, 0.13, 0.49)
185: bond ( 9.694, 0.197, 1.892) ( 9.728, 0.218, 1.902) ( 0.34, 0.41, 0.51)
185: angle (-225.909, -61.230, -28.678) (-225.892, -61.214, -28.674) ( 0.01, 0.03, 0.01)
185: torsion ( 5.825, 17.750, -74.597) ( 5.826, 17.757, -74.582) ( 0.01, 0.04, 0.02)
185: oop ( 0.187, 0.512, -1.976) ( 0.145, 0.414, -1.483) ( 0.77, 4.98, 24.96)
185: vdw ( -9.340, 0.229, -3.180) ( -9.339, 0.229, -3.180) ( 0.00, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 5 (-103.988, -378.716, -28.757) (-103.811, -378.276, -29.357) ( 0.17, 0.12, 2.09)
185: bond ( 5.906, -1.531, 0.403) ( 5.943, -1.502, 0.415) ( 0.63, 1.85, 0.49)
185: angle (-74.604, -284.643, -178.344) (-74.592, -284.628, -178.339) ( 0.02, 0.01, 0.00)
185: torsion (-28.510, -93.641, 147.850) (-28.509, -93.635, 147.866) ( 0.00, 0.01, 0.01)
185: oop ( -0.683, -2.271, 3.669) ( -0.556, -1.881, 3.036) ( 8.64, 17.19, 17.27)
185: vdw ( -6.097, 3.370, -2.335) ( -6.097, 3.371, -2.335) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 6 (234.949, 78.410, 194.466) (235.045, 78.340, 193.137) ( 0.04, 0.09, 0.68)
185: bond (-10.131, -0.808, 0.668) (-10.097, -0.779, 0.668) ( 0.34, 2.32, 0.03)
185: angle (234.241, 52.030, 46.614) (234.258, 52.048, 46.615) ( 0.01, 0.04, 0.00)
185: torsion ( 0.764, 25.463, 141.630) ( 0.765, 25.465, 141.650) ( 0.02, 0.01, 0.01)
185: oop ( -0.150, 0.547, 6.594) ( -0.106, 0.427, 5.244) ( 0.65, 6.52, 20.47)
185: vdw ( 10.225, 1.178, -1.039) ( 10.225, 1.178, -1.039) ( 0.00, 0.02, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 7 (103.309, 319.286, -232.860) (103.306, 319.605, -231.042) ( 0.00, 0.10, 0.78)
185: bond ( -5.496, 0.840, -0.583) ( -5.457, 0.878, -0.582) ( 0.70, 3.22, 0.04)
185: angle ( 99.415, 352.868, -36.595) ( 99.427, 352.888, -36.595) ( 0.01, 0.01, 0.00)
185: torsion ( 2.400, -30.742, -183.519) ( 2.401, -30.741, -183.498) ( 0.01, 0.00, 0.01)
185: oop ( 0.033, -1.277, -9.904) ( -0.021, -1.017, -8.109) ( 0.18, 20.38, 18.12)
185: vdw ( 6.957, -2.403, -2.258) ( 6.957, -2.403, -2.258) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 8 (-313.516, -162.733, 107.280) (-313.485, -162.746, 106.724) ( 0.01, 0.01, 0.52)
185: bond ( 1.436, 0.669, -0.084) ( 1.470, 0.696, -0.084) ( 2.43, 1.81, 0.00)
185: angle (-316.967, -170.821, 23.120) (-316.952, -170.805, 23.121) ( 0.00, 0.01, 0.00)
185: torsion ( 2.083, 6.673, 80.649) ( 2.083, 6.673, 80.671) ( 0.00, 0.00, 0.03)
185: oop ( 0.128, 0.337, 3.437) ( 0.110, 0.281, 2.859) ( 0.23, 1.88, 16.84)
185: vdw ( -0.195, 0.410, 0.157) ( -0.195, 0.410, 0.157) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 9 (239.221, -18.397, 66.490) (239.245, -18.405, 66.061) ( 0.01, 0.05, 0.65)
185: bond ( -2.872, -3.159, 0.473) ( -2.844, -3.133, 0.474) ( 0.96, 0.82, 0.01)
185: angle (236.450, -26.016, 1.239) (236.462, -26.003, 1.239) ( 0.01, 0.05, 0.03)
185: torsion ( 2.401, 6.602, 63.163) ( 2.401, 6.602, 63.184) ( 0.00, 0.00, 0.03)
185: oop ( 0.090, 0.271, 2.597) ( 0.073, 0.223, 2.146) ( 0.15, 1.31, 17.36)
185: vdw ( 3.153, 3.905, -0.983) ( 3.153, 3.905, -0.983) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 10 (-58.372, -59.689, -117.312) (-58.318, -59.555, -116.461) ( 0.09, 0.22, 0.72)
185: bond ( -4.647, 1.930, -0.560) ( -4.622, 1.958, -0.559) ( 0.55, 1.48, 0.03)
185: angle (-52.538, -44.247, 17.989) (-52.523, -44.233, 17.990) ( 0.03, 0.03, 0.01)
185: torsion ( -6.022, -15.499, -132.273) ( -6.022, -15.498, -132.259) ( 0.00, 0.00, 0.01)
185: oop ( -0.077, -0.470, -4.290) ( -0.064, -0.379, -3.455) ( 0.10, 4.29, 19.46)
185: vdw ( 4.912, -1.402, 1.822) ( 4.913, -1.402, 1.822) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 11 (-151.248, -155.360, -2.039) (-151.224, -155.355, -2.266) ( 0.02, 0.00, 11.15)
185: bond ( 0.883, 8.752, -1.624) ( 0.901, 8.774, -1.606) ( 1.55, 0.24, 1.12)
185: angle (-164.678, -149.716, -0.681) (-164.668, -149.706, -0.675) ( 0.01, 0.01, 0.40)
185: torsion ( 10.920, -5.505, -3.117) ( 10.918, -5.505, -3.116) ( 0.01, 0.01, 0.03)
185: oop ( 0.013, 0.092, 0.954) ( 0.011, 0.067, 0.702) ( 0.00, 0.23, 24.07)
185: vdw ( 1.614, -8.984, 2.429) ( 1.614, -8.984, 2.429) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 12 ( 13.751, -24.647, -39.803) ( 13.766, -24.624, -39.582) ( 0.11, 0.09, 0.56)
185: bond ( -0.858, -0.484, 0.045) ( -0.847, -0.480, 0.045) ( 0.97, 0.18, 0.00)
185: angle ( 11.796, -20.447, 3.862) ( 11.797, -20.444, 3.862) ( 0.01, 0.02, 0.01)
185: torsion ( -0.709, -2.781, -43.150) ( -0.709, -2.781, -43.144) ( 0.00, 0.00, 0.01)
185: oop ( -0.009, -0.053, -0.741) ( -0.007, -0.037, -0.525) ( 0.00, 0.09, 15.98)
185: vdw ( 3.531, -0.882, 0.180) ( 3.531, -0.882, 0.180) ( 0.00, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 13 (-34.984, -37.445, -8.191) (-34.968, -37.411, -7.953) ( 0.05, 0.09, 2.90)
185: bond ( -2.120, 1.944, -0.158) ( -2.112, 1.950, -0.158) ( 0.38, 0.35, 0.00)
185: angle (-35.398, -37.804, 6.546) (-35.397, -37.802, 6.545) ( 0.00, 0.01, 0.00)
185: torsion ( -0.309, -1.427, -13.490) ( -0.309, -1.427, -13.484) ( 0.00, 0.01, 0.04)
185: oop ( -0.021, -0.100, -0.952) ( -0.015, -0.075, -0.719) ( 0.01, 0.25, 22.11)
185: vdw ( 2.865, -0.058, -0.137) ( 2.865, -0.058, -0.137) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 14 (166.639, 130.450, 95.534) (166.694, 130.564, 95.423) ( 0.03, 0.09, 0.12)
185: bond ( -0.427, -7.502, -4.745) ( -0.410, -7.481, -4.726) ( 0.73, 0.28, 0.40)
185: angle (171.435, 135.443, 86.513) (171.445, 135.451, 86.520) ( 0.01, 0.01, 0.01)
185: torsion ( -1.753, -4.467, 7.534) ( -1.753, -4.466, 7.537) ( 0.01, 0.02, 0.03)
185: oop ( -0.107, -0.320, 0.527) ( -0.079, -0.235, 0.388) ( 0.30, 2.71, 7.32)
185: vdw ( -2.509, 7.296, 5.704) ( -2.508, 7.296, 5.704) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 15 (-13.714, 13.703, 11.933) (-13.644, 13.889, 11.645) ( 0.51, 1.35, 2.42)
185: bond ( 0.886, 0.415, 0.424) ( 0.896, 0.417, 0.427) ( 0.92, 0.09, 0.10)
185: angle (-10.001, 17.493, 3.901) ( -9.999, 17.496, 3.901) ( 0.01, 0.01, 0.01)
185: torsion ( -1.208, -4.254, 6.691) ( -1.207, -4.253, 6.695) ( 0.01, 0.04, 0.07)
185: oop ( -0.196, -0.624, 1.022) ( -0.139, -0.445, 0.726) ( 1.13, 11.17, 28.95)
185: vdw ( -3.195, 0.674, -0.104) ( -3.195, 0.674, -0.104) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 16 ( 32.568, 31.600, 21.423) ( 32.536, 31.483, 21.634) ( 0.10, 0.37, 0.98)
185: bond ( 2.020, -1.650, -0.589) ( 2.029, -1.644, -0.588) ( 0.43, 0.34, 0.04)
185: angle ( 32.320, 30.184, 27.103) ( 32.321, 30.186, 27.104) ( 0.00, 0.00, 0.00)
185: torsion ( 0.868, 2.390, -3.694) ( 0.868, 2.391, -3.690) ( 0.01, 0.06, 0.11)
185: oop ( 0.170, 0.510, -0.839) ( 0.128, 0.384, -0.634) ( 0.72, 6.42, 17.23)
185: vdw ( -2.810, 0.165, -0.558) ( -2.810, 0.166, -0.558) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 17 ( 83.517, 16.992, -11.075) ( 83.468, 16.852, -10.802) ( 0.06, 0.82, 2.46)
185: bond ( -0.553, 4.541, 2.614) ( -0.553, 4.557, 2.619) ( 0.01, 0.36, 0.21)
185: angle ( 82.083, -0.222, 17.717) ( 82.087, -0.222, 17.717) ( 0.01, 0.00, 0.00)
185: torsion ( 5.269, 15.175, -25.296) ( 5.270, 15.177, -25.292) ( 0.00, 0.01, 0.02)
185: oop ( 0.230, 0.713, -1.192) ( 0.176, 0.555, -0.929) ( 1.25, 11.24, 22.05)
185: vdw ( -3.512, -3.215, -4.917) ( -3.512, -3.215, -4.917) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 18 (-90.967, 16.173, 118.304) (-90.929, 16.057, 117.521) ( 0.04, 0.72, 0.66)
185: bond ( 0.210, -4.745, 0.834) ( 0.210, -4.724, 0.834) ( 0.00, 0.45, 0.06)
185: angle (-93.772, -4.843, -3.809) (-93.768, -4.843, -3.809) ( 0.00, 0.00, 0.00)
185: torsion ( -1.467, 21.186, 120.314) ( -1.467, 21.186, 120.320) ( 0.01, 0.00, 0.00)
185: oop ( -0.035, 0.621, 3.525) ( -0.002, 0.483, 2.736) ( 0.12, 8.56, 22.38)
185: vdw ( 4.097, 3.955, -2.560) ( 4.097, 3.955, -2.560) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 19 (-87.215, -43.200, -51.128) (-87.208, -43.194, -51.123) ( 0.01, 0.01, 0.01)
185: bond ( -0.306, 0.292, 0.237) ( -0.301, 0.298, 0.240) ( 0.16, 0.15, 0.08)
185: angle (-88.178, -61.843, -33.686) (-88.176, -61.842, -33.684) ( 0.00, 0.00, 0.00)
185: torsion ( -1.338, 15.260, -20.588) ( -1.338, 15.260, -20.588) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 2.607, 3.090, 2.908) ( 2.607, 3.090, 2.908) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 20 (-27.197, -58.402, -2.711) (-27.190, -58.398, -2.703) ( 0.02, 0.01, 0.29)
185: bond ( -1.957, 0.921, -2.164) ( -1.952, 0.923, -2.157) ( 0.29, 0.12, 0.32)
185: angle ( -7.421, -59.431, -18.712) ( -7.420, -59.428, -18.711) ( 0.01, 0.00, 0.00)
185: torsion (-18.345, -1.997, 15.745) (-18.345, -1.997, 15.745) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 0.527, 2.104, 2.420) ( 0.527, 2.104, 2.420) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 21 ( 11.122, -50.089, -42.997) ( 11.128, -50.082, -42.990) ( 0.05, 0.01, 0.02)
185: bond ( -1.164, -1.398, 1.214) ( -1.160, -1.393, 1.218) ( 0.34, 0.40, 0.36)
185: angle ( -6.372, -37.992, -49.495) ( -6.370, -37.991, -49.493) ( 0.02, 0.00, 0.00)
185: torsion ( 19.921, -12.925, 4.198) ( 19.921, -12.925, 4.198) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -1.263, 2.227, 1.086) ( -1.263, 2.227, 1.086) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 22 ( -0.246, 86.674, -3.924) ( -0.234, 86.677, -3.920) ( 0.28, 0.00, 0.10)
185: bond ( 2.839, 0.011, -1.453) ( 2.850, 0.011, -1.450) ( 0.39, 0.00, 0.20)
185: angle ( -1.405, 90.865, -2.095) ( -1.405, 90.868, -2.094) ( 0.03, 0.00, 0.07)
185: torsion ( -1.193, 0.324, -2.342) ( -1.193, 0.324, -2.343) ( 0.01, 0.00, 0.02)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -0.486, -4.526, 1.966) ( -0.486, -4.526, 1.966) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 23 ( 29.339, 28.487, -18.032) ( 29.341, 28.492, -18.020) ( 0.01, 0.02, 0.07)
185: bond ( 0.383, 0.838, 1.790) ( 0.383, 0.841, 1.801) ( 0.02, 0.20, 0.61)
185: angle ( 32.234, 27.224, -19.575) ( 32.235, 27.226, -19.574) ( 0.01, 0.01, 0.00)
185: torsion ( -2.678, 1.270, -0.022) ( -2.679, 1.269, -0.022) ( 0.02, 0.01, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -0.599, -0.845, -0.224) ( -0.599, -0.845, -0.224) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 24 ( 77.507, 51.153, -0.184) ( 77.512, 51.160, -0.179) ( 0.01, 0.01, 0.09)
185: bond ( 0.256, -0.376, 0.294) ( 0.259, -0.370, 0.298) ( 0.08, 0.24, 0.12)
185: angle ( 84.291, 51.889, -9.001) ( 84.293, 51.890, -9.000) ( 0.00, 0.00, 0.01)
185: torsion ( -4.380, 2.836, 7.322) ( -4.381, 2.836, 7.322) ( 0.00, 0.00, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -2.659, -3.197, 1.201) ( -2.659, -3.197, 1.201) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: ok 16 # gradients
185: ok 17 # energy
185:
185: V A L I D A T E G R A D I E N T S
185:
185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
185: ----------------------------------------------------------------------------------------
185: 1 (298.150, 97.504, -27.328) (298.201, 97.544, -27.307) ( 0.02, 0.04, 0.08)
185: bond (270.148, 57.230, -74.029) (270.176, 57.253, -74.018) ( 0.01, 0.04, 0.01)
185: angle ( -0.641, 0.285, -0.163) ( -0.629, 0.299, -0.154) ( 0.77, 0.40, 0.14)
185: torsion ( -0.291, 0.285, 0.476) ( -0.286, 0.290, 0.487) ( 0.15, 0.15, 0.51)
185: oop ( -0.005, 0.008, 0.016) ( 0.000, 0.003, 0.007) ( 0.00, 0.00, 0.01)
185: vdw ( 28.939, 39.697, 46.371) ( 28.940, 39.698, 46.372) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 2 ( -0.049, 281.242, -143.091) ( -0.000, 281.292, -143.058) ( 0.24, 0.02, 0.02)
185: bond ( -0.026, 223.722, -177.596) ( 0.000, 223.752, -177.591) ( 0.07, 0.01, 0.00)
185: angle ( -0.016, 0.102, -0.415) ( -0.000, 0.115, -0.410) ( 0.03, 0.14, 0.23)
185: torsion ( -0.005, -0.107, -0.352) ( -0.000, -0.104, -0.338) ( 0.00, 0.03, 0.48)
185: oop ( -0.000, -0.006, -0.013) ( 0.000, -0.004, -0.005) ( 0.00, 0.00, 0.01)
185: vdw ( -0.002, 57.531, 35.285) ( -0.000, 57.532, 35.285) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 3 ( -0.049, -281.337, -143.091) ( 0.000, -281.292, -143.058) ( 0.24, 0.02, 0.02)
185: bond ( -0.026, -223.783, -177.596) ( 0.000, -223.752, -177.591) ( 0.07, 0.01, 0.00)
185: angle ( -0.016, -0.129, -0.415) ( -0.000, -0.115, -0.410) ( 0.03, 0.17, 0.23)
185: torsion ( -0.005, 0.101, -0.352) ( 0.000, 0.104, -0.338) ( 0.00, 0.03, 0.48)
185: oop ( -0.000, 0.006, -0.013) ( 0.000, 0.004, -0.005) ( 0.00, 0.00, 0.01)
185: vdw ( -0.002, -57.533, 35.285) ( -0.000, -57.532, 35.285) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 4 (298.150, -97.594, -27.328) (298.201, -97.544, -27.307) ( 0.02, 0.05, 0.08)
185: bond (270.148, -57.277, -74.029) (270.176, -57.253, -74.018) ( 0.01, 0.04, 0.01)
185: angle ( -0.641, -0.313, -0.163) ( -0.629, -0.299, -0.154) ( 0.77, 0.44, 0.14)
185: torsion ( -0.291, -0.295, 0.476) ( -0.286, -0.290, 0.487) ( 0.15, 0.16, 0.51)
185: oop ( -0.005, -0.008, 0.016) ( 0.000, -0.003, 0.007) ( 0.00, 0.00, 0.01)
185: vdw ( 28.939, -39.700, 46.371) ( 28.940, -39.698, 46.372) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 5 (-156.771, 186.884, -202.167) (-156.738, 186.928, -202.126) ( 0.02, 0.02, 0.02)
185: bond (-92.784, 168.051, -212.764) (-92.764, 168.078, -212.748) ( 0.02, 0.02, 0.01)
185: angle ( -0.061, 0.692, 0.134) ( -0.050, 0.706, 0.143) ( 0.07, 0.99, 0.12)
185: torsion ( 0.267, 0.221, -0.320) ( 0.273, 0.226, -0.310) ( 0.16, 0.11, 0.32)
185: oop ( 0.007, 0.003, -0.009) ( 0.003, -0.001, -0.003) ( 0.00, 0.00, 0.00)
185: vdw (-64.201, 17.918, 10.792) (-64.200, 17.919, 10.792) ( 0.00, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 6 (-156.771, -186.980, -202.167) (-156.738, -186.928, -202.126) ( 0.02, 0.03, 0.02)
185: bond (-92.784, -168.105, -212.764) (-92.764, -168.078, -212.748) ( 0.02, 0.02, 0.01)
185: angle ( -0.061, -0.721, 0.134) ( -0.050, -0.706, 0.143) ( 0.07, 1.04, 0.12)
185: torsion ( 0.267, -0.231, -0.320) ( 0.273, -0.226, -0.310) ( 0.16, 0.12, 0.32)
185: oop ( 0.007, -0.003, -0.009) ( 0.003, 0.001, -0.003) ( 0.00, 0.00, 0.00)
185: vdw (-64.201, -17.920, 10.792) (-64.200, -17.919, 10.792) ( 0.00, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 7 (-298.242, 97.504, -27.328) (-298.201, 97.544, -27.307) ( 0.01, 0.04, 0.08)
185: bond (-270.205, 57.230, -74.029) (-270.176, 57.253, -74.018) ( 0.01, 0.04, 0.01)
185: angle ( 0.617, 0.285, -0.163) ( 0.629, 0.299, -0.154) ( 0.74, 0.40, 0.14)
185: torsion ( 0.281, 0.285, 0.476) ( 0.286, 0.290, 0.487) ( 0.14, 0.15, 0.51)
185: oop ( 0.005, 0.008, 0.016) ( -0.000, 0.003, 0.007) ( 0.00, 0.00, 0.01)
185: vdw (-28.940, 39.697, 46.371) (-28.940, 39.698, 46.372) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 8 (-298.242, -97.594, -27.328) (-298.201, -97.544, -27.307) ( 0.01, 0.05, 0.08)
185: bond (-270.205, -57.277, -74.029) (-270.176, -57.253, -74.018) ( 0.01, 0.04, 0.01)
185: angle ( 0.617, -0.313, -0.163) ( 0.629, -0.299, -0.154) ( 0.74, 0.44, 0.14)
185: torsion ( 0.281, -0.295, 0.476) ( 0.286, -0.290, 0.487) ( 0.14, 0.16, 0.51)
185: oop ( 0.005, -0.008, 0.016) ( -0.000, -0.003, 0.007) ( 0.00, 0.00, 0.01)
185: vdw (-28.940, -39.700, 46.371) (-28.940, -39.698, 46.372) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 9 (186.884, 202.096, 156.695) (186.928, 202.126, 156.738) ( 0.02, 0.02, 0.03)
185: bond (168.051, 212.732, 92.745) (168.078, 212.748, 92.764) ( 0.02, 0.01, 0.02)
185: angle ( 0.692, -0.152, 0.038) ( 0.706, -0.143, 0.050) ( 0.99, 0.14, 0.04)
185: torsion ( 0.221, 0.300, -0.279) ( 0.226, 0.310, -0.273) ( 0.11, 0.30, 0.17)
185: oop ( 0.003, 0.008, -0.008) ( -0.001, 0.003, -0.003) ( 0.00, 0.00, 0.00)
185: vdw ( 17.918, -10.793, 64.199) ( 17.919, -10.792, 64.200) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 10 ( 27.266, 298.150, 97.504) ( 27.307, 298.201, 97.544) ( 0.15, 0.02, 0.04)
185: bond ( 74.008, 270.148, 57.230) ( 74.018, 270.176, 57.253) ( 0.01, 0.01, 0.04)
185: angle ( 0.145, -0.641, 0.285) ( 0.154, -0.629, 0.299) ( 0.13, 0.77, 0.40)
185: torsion ( -0.498, -0.291, 0.285) ( -0.487, -0.286, 0.290) ( 0.53, 0.15, 0.15)
185: oop ( -0.016, -0.005, 0.008) ( -0.007, 0.000, 0.003) ( 0.02, 0.00, 0.00)
185: vdw (-46.373, 28.939, 39.697) (-46.372, 28.940, 39.698) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 11 ( 27.266, -298.242, 97.504) ( 27.307, -298.201, 97.544) ( 0.15, 0.01, 0.04)
185: bond ( 74.008, -270.205, 57.230) ( 74.018, -270.176, 57.253) ( 0.01, 0.01, 0.04)
185: angle ( 0.145, 0.617, 0.285) ( 0.154, 0.629, 0.299) ( 0.13, 0.74, 0.40)
185: torsion ( -0.498, 0.281, 0.285) ( -0.487, 0.286, 0.290) ( 0.53, 0.14, 0.15)
185: oop ( -0.016, 0.005, 0.008) ( -0.007, -0.000, 0.003) ( 0.02, 0.00, 0.00)
185: vdw (-46.373, -28.940, 39.697) (-46.372, -28.940, 39.698) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 12 (186.884, -202.167, 156.695) (186.928, -202.126, 156.738) ( 0.02, 0.02, 0.03)
185: bond (168.051, -212.764, 92.745) (168.078, -212.748, 92.764) ( 0.02, 0.01, 0.02)
185: angle ( 0.692, 0.134, 0.038) ( 0.706, 0.143, 0.050) ( 0.99, 0.12, 0.04)
185: torsion ( 0.221, -0.320, -0.279) ( 0.226, -0.310, -0.273) ( 0.11, 0.32, 0.17)
185: oop ( 0.003, -0.009, -0.008) ( -0.001, -0.003, -0.003) ( 0.00, 0.00, 0.00)
185: vdw ( 17.918, 10.792, 64.199) ( 17.919, 10.792, 64.200) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 13 (202.096, -156.771, -186.980) (202.126, -156.738, -186.928) ( 0.02, 0.02, 0.03)
185: bond (212.732, -92.784, -168.105) (212.748, -92.764, -168.078) ( 0.01, 0.02, 0.02)
185: angle ( -0.152, -0.061, -0.721) ( -0.143, -0.050, -0.706) ( 0.14, 0.07, 1.04)
185: torsion ( 0.300, 0.267, -0.231) ( 0.310, 0.273, -0.226) ( 0.30, 0.16, 0.12)
185: oop ( 0.008, 0.007, -0.003) ( 0.003, 0.003, 0.001) ( 0.00, 0.00, 0.00)
185: vdw (-10.793, -64.201, -17.920) (-10.792, -64.200, -17.919) ( 0.00, 0.00, 0.01)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 14 (-97.594, 27.266, -298.242) (-97.544, 27.307, -298.201) ( 0.05, 0.15, 0.01)
185: bond (-57.277, 74.008, -270.205) (-57.253, 74.018, -270.176) ( 0.04, 0.01, 0.01)
185: angle ( -0.313, 0.145, 0.617) ( -0.299, 0.154, 0.629) ( 0.44, 0.13, 0.74)
185: torsion ( -0.295, -0.498, 0.281) ( -0.290, -0.487, 0.286) ( 0.16, 0.53, 0.14)
185: oop ( -0.008, -0.016, 0.005) ( -0.003, -0.007, -0.000) ( 0.00, 0.02, 0.00)
185: vdw (-39.700, -46.373, -28.940) (-39.698, -46.372, -28.940) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 15 (202.096, -156.771, 186.884) (202.126, -156.738, 186.928) ( 0.02, 0.02, 0.02)
185: bond (212.732, -92.784, 168.051) (212.748, -92.764, 168.078) ( 0.01, 0.02, 0.02)
185: angle ( -0.152, -0.061, 0.692) ( -0.143, -0.050, 0.706) ( 0.14, 0.07, 0.99)
185: torsion ( 0.300, 0.267, 0.221) ( 0.310, 0.273, 0.226) ( 0.30, 0.16, 0.11)
185: oop ( 0.008, 0.007, 0.003) ( 0.003, 0.003, -0.001) ( 0.00, 0.00, 0.00)
185: vdw (-10.793, -64.201, 17.918) (-10.792, -64.200, 17.919) ( 0.00, 0.00, 0.01)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 16 (-281.337, 143.041, -0.049) (-281.292, 143.058, 0.000) ( 0.02, 0.01, 0.24)
185: bond (-223.783, 177.585, -0.026) (-223.752, 177.591, 0.000) ( 0.01, 0.00, 0.07)
185: angle ( -0.129, 0.404, -0.016) ( -0.115, 0.410, 0.000) ( 0.17, 0.23, 0.03)
185: torsion ( 0.101, 0.325, -0.005) ( 0.104, 0.338, 0.000) ( 0.03, 0.44, 0.00)
185: oop ( 0.006, 0.012, -0.000) ( 0.004, 0.005, 0.000) ( 0.00, 0.01, 0.00)
185: vdw (-57.533, -35.285, -0.002) (-57.532, -35.285, -0.000) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 17 (156.695, -186.980, -202.167) (156.738, -186.928, -202.126) ( 0.03, 0.03, 0.02)
185: bond ( 92.745, -168.105, -212.764) ( 92.764, -168.078, -212.748) ( 0.02, 0.02, 0.01)
185: angle ( 0.038, -0.721, 0.134) ( 0.050, -0.706, 0.143) ( 0.04, 1.04, 0.12)
185: torsion ( -0.279, -0.231, -0.320) ( -0.273, -0.226, -0.310) ( 0.17, 0.12, 0.32)
185: oop ( -0.008, -0.003, -0.009) ( -0.003, 0.001, -0.003) ( 0.00, 0.00, 0.00)
185: vdw ( 64.199, -17.920, 10.792) ( 64.200, -17.919, 10.792) ( 0.00, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 18 (-186.980, 202.096, 156.695) (-186.928, 202.126, 156.738) ( 0.03, 0.02, 0.03)
185: bond (-168.105, 212.732, 92.745) (-168.078, 212.748, 92.764) ( 0.02, 0.01, 0.02)
185: angle ( -0.721, -0.152, 0.038) ( -0.706, -0.143, 0.050) ( 1.04, 0.14, 0.04)
185: torsion ( -0.231, 0.300, -0.279) ( -0.226, 0.310, -0.273) ( 0.12, 0.30, 0.17)
185: oop ( -0.003, 0.008, -0.008) ( 0.001, 0.003, -0.003) ( 0.00, 0.00, 0.00)
185: vdw (-17.920, -10.793, 64.199) (-17.919, -10.792, 64.200) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 19 (-97.594, 27.266, 298.150) (-97.544, 27.307, 298.201) ( 0.05, 0.15, 0.02)
185: bond (-57.277, 74.008, 270.148) (-57.253, 74.018, 270.176) ( 0.04, 0.01, 0.01)
185: angle ( -0.313, 0.145, -0.641) ( -0.299, 0.154, -0.629) ( 0.44, 0.13, 0.77)
185: torsion ( -0.295, -0.498, -0.291) ( -0.290, -0.487, -0.286) ( 0.16, 0.53, 0.15)
185: oop ( -0.008, -0.016, -0.005) ( -0.003, -0.007, 0.000) ( 0.00, 0.02, 0.00)
185: vdw (-39.700, -46.373, 28.939) (-39.698, -46.372, 28.940) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 20 ( 97.504, 27.266, -298.242) ( 97.544, 27.307, -298.201) ( 0.04, 0.15, 0.01)
185: bond ( 57.230, 74.008, -270.205) ( 57.253, 74.018, -270.176) ( 0.04, 0.01, 0.01)
185: angle ( 0.285, 0.145, 0.617) ( 0.299, 0.154, 0.629) ( 0.40, 0.13, 0.74)
185: torsion ( 0.285, -0.498, 0.281) ( 0.290, -0.487, 0.286) ( 0.15, 0.53, 0.14)
185: oop ( 0.008, -0.016, 0.005) ( 0.003, -0.007, -0.000) ( 0.00, 0.02, 0.00)
185: vdw ( 39.697, -46.373, -28.940) ( 39.698, -46.372, -28.940) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 21 (156.695, 186.884, -202.167) (156.738, 186.928, -202.126) ( 0.03, 0.02, 0.02)
185: bond ( 92.745, 168.051, -212.764) ( 92.764, 168.078, -212.748) ( 0.02, 0.02, 0.01)
185: angle ( 0.038, 0.692, 0.134) ( 0.050, 0.706, 0.143) ( 0.04, 0.99, 0.12)
185: torsion ( -0.279, 0.221, -0.320) ( -0.273, 0.226, -0.310) ( 0.17, 0.11, 0.32)
185: oop ( -0.008, 0.003, -0.009) ( -0.003, -0.001, -0.003) ( 0.00, 0.00, 0.00)
185: vdw ( 64.199, 17.918, 10.792) ( 64.200, 17.919, 10.792) ( 0.00, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 22 (143.041, -0.049, 281.242) (143.058, 0.000, 281.292) ( 0.01, 0.24, 0.02)
185: bond (177.585, -0.026, 223.722) (177.591, 0.000, 223.752) ( 0.00, 0.07, 0.01)
185: angle ( 0.404, -0.016, 0.102) ( 0.410, -0.000, 0.115) ( 0.23, 0.03, 0.14)
185: torsion ( 0.325, -0.005, -0.107) ( 0.338, 0.000, -0.104) ( 0.44, 0.00, 0.03)
185: oop ( 0.012, -0.000, -0.006) ( 0.005, 0.000, -0.004) ( 0.01, 0.00, 0.00)
185: vdw (-35.285, -0.002, 57.531) (-35.285, 0.000, 57.532) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 23 (202.096, 156.695, -186.980) (202.126, 156.738, -186.928) ( 0.02, 0.03, 0.03)
185: bond (212.732, 92.745, -168.105) (212.748, 92.764, -168.078) ( 0.01, 0.02, 0.02)
185: angle ( -0.152, 0.038, -0.721) ( -0.143, 0.050, -0.706) ( 0.14, 0.04, 1.04)
185: torsion ( 0.300, -0.279, -0.231) ( 0.310, -0.273, -0.226) ( 0.30, 0.17, 0.12)
185: oop ( 0.008, -0.008, -0.003) ( 0.003, -0.003, 0.001) ( 0.00, 0.00, 0.00)
185: vdw (-10.793, 64.199, -17.920) (-10.792, 64.200, -17.919) ( 0.00, 0.00, 0.01)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 24 (-27.328, -298.242, 97.504) (-27.307, -298.201, 97.544) ( 0.08, 0.01, 0.04)
185: bond (-74.029, -270.205, 57.230) (-74.018, -270.176, 57.253) ( 0.01, 0.01, 0.04)
185: angle ( -0.163, 0.617, 0.285) ( -0.154, 0.629, 0.299) ( 0.14, 0.74, 0.40)
185: torsion ( 0.476, 0.281, 0.285) ( 0.487, 0.286, 0.290) ( 0.51, 0.14, 0.15)
185: oop ( 0.016, 0.005, 0.008) ( 0.007, -0.000, 0.003) ( 0.01, 0.00, 0.00)
185: vdw ( 46.371, -28.940, 39.697) ( 46.372, -28.940, 39.698) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 25 (-97.594, -27.328, -298.242) (-97.544, -27.307, -298.201) ( 0.05, 0.08, 0.01)
185: bond (-57.277, -74.029, -270.205) (-57.253, -74.018, -270.176) ( 0.04, 0.01, 0.01)
185: angle ( -0.313, -0.163, 0.617) ( -0.299, -0.154, 0.629) ( 0.44, 0.14, 0.74)
185: torsion ( -0.295, 0.476, 0.281) ( -0.290, 0.487, 0.286) ( 0.16, 0.51, 0.14)
185: oop ( -0.008, 0.016, 0.005) ( -0.003, 0.007, -0.000) ( 0.00, 0.01, 0.00)
185: vdw (-39.700, 46.371, -28.940) (-39.698, 46.372, -28.940) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 26 (-186.980, -202.167, 156.695) (-186.928, -202.126, 156.738) ( 0.03, 0.02, 0.03)
185: bond (-168.105, -212.764, 92.745) (-168.078, -212.748, 92.764) ( 0.02, 0.01, 0.02)
185: angle ( -0.721, 0.134, 0.038) ( -0.706, 0.143, 0.050) ( 1.04, 0.12, 0.04)
185: torsion ( -0.231, -0.320, -0.279) ( -0.226, -0.310, -0.273) ( 0.12, 0.32, 0.17)
185: oop ( -0.003, -0.009, -0.008) ( 0.001, -0.003, -0.003) ( 0.00, 0.00, 0.00)
185: vdw (-17.920, 10.792, 64.199) (-17.919, 10.792, 64.200) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 27 (202.096, 156.695, 186.884) (202.126, 156.738, 186.928) ( 0.02, 0.03, 0.02)
185: bond (212.732, 92.745, 168.051) (212.748, 92.764, 168.078) ( 0.01, 0.02, 0.02)
185: angle ( -0.152, 0.038, 0.692) ( -0.143, 0.050, 0.706) ( 0.14, 0.04, 0.99)
185: torsion ( 0.300, -0.279, 0.221) ( 0.310, -0.273, 0.226) ( 0.30, 0.17, 0.11)
185: oop ( 0.008, -0.008, 0.003) ( 0.003, -0.003, -0.001) ( 0.00, 0.00, 0.00)
185: vdw (-10.793, 64.199, 17.918) (-10.792, 64.200, 17.919) ( 0.00, 0.00, 0.01)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 28 (-281.337, -143.091, -0.049) (-281.292, -143.058, 0.000) ( 0.02, 0.02, 0.24)
185: bond (-223.783, -177.596, -0.026) (-223.752, -177.591, 0.000) ( 0.01, 0.00, 0.07)
185: angle ( -0.129, -0.415, -0.016) ( -0.115, -0.410, 0.000) ( 0.17, 0.23, 0.03)
185: torsion ( 0.101, -0.352, -0.005) ( 0.104, -0.338, 0.000) ( 0.03, 0.48, 0.00)
185: oop ( 0.006, -0.013, -0.000) ( 0.004, -0.005, 0.000) ( 0.00, 0.01, 0.00)
185: vdw (-57.533, 35.285, -0.002) (-57.532, 35.285, 0.000) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 29 ( 97.504, -27.328, -298.242) ( 97.544, -27.307, -298.201) ( 0.04, 0.08, 0.01)
185: bond ( 57.230, -74.029, -270.205) ( 57.253, -74.018, -270.176) ( 0.04, 0.01, 0.01)
185: angle ( 0.285, -0.163, 0.617) ( 0.299, -0.154, 0.629) ( 0.40, 0.14, 0.74)
185: torsion ( 0.285, 0.476, 0.281) ( 0.290, 0.487, 0.286) ( 0.15, 0.51, 0.14)
185: oop ( 0.008, 0.016, 0.005) ( 0.003, 0.007, -0.000) ( 0.00, 0.01, 0.00)
185: vdw ( 39.697, 46.371, -28.940) ( 39.698, 46.372, -28.940) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 30 (281.242, 143.041, -0.049) (281.292, 143.058, 0.000) ( 0.02, 0.01, 0.24)
185: bond (223.722, 177.585, -0.026) (223.752, 177.591, 0.000) ( 0.01, 0.00, 0.07)
185: angle ( 0.102, 0.404, -0.016) ( 0.115, 0.410, 0.000) ( 0.14, 0.23, 0.03)
185: torsion ( -0.107, 0.325, -0.005) ( -0.104, 0.338, 0.000) ( 0.03, 0.44, 0.00)
185: oop ( -0.006, 0.012, -0.000) ( -0.004, 0.005, 0.000) ( 0.00, 0.01, 0.00)
185: vdw ( 57.531, -35.285, -0.002) ( 57.532, -35.285, 0.000) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 31 (143.041, -0.049, -281.337) (143.058, -0.000, -281.292) ( 0.01, 0.24, 0.02)
185: bond (177.585, -0.026, -223.783) (177.591, 0.000, -223.752) ( 0.00, 0.07, 0.01)
185: angle ( 0.404, -0.016, -0.129) ( 0.410, 0.000, -0.115) ( 0.23, 0.03, 0.17)
185: torsion ( 0.325, -0.005, 0.101) ( 0.338, -0.000, 0.104) ( 0.44, 0.00, 0.03)
185: oop ( 0.012, -0.000, 0.006) ( 0.005, -0.000, 0.004) ( 0.01, 0.00, 0.00)
185: vdw (-35.285, -0.002, -57.533) (-35.285, -0.000, -57.532) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 32 (-27.328, 298.150, 97.504) (-27.307, 298.201, 97.544) ( 0.08, 0.02, 0.04)
185: bond (-74.029, 270.148, 57.230) (-74.018, 270.176, 57.253) ( 0.01, 0.01, 0.04)
185: angle ( -0.163, -0.641, 0.285) ( -0.154, -0.629, 0.299) ( 0.14, 0.77, 0.40)
185: torsion ( 0.476, -0.291, 0.285) ( 0.487, -0.286, 0.290) ( 0.51, 0.15, 0.15)
185: oop ( 0.016, -0.005, 0.008) ( 0.007, 0.000, 0.003) ( 0.01, 0.00, 0.00)
185: vdw ( 46.371, 28.939, 39.697) ( 46.372, 28.940, 39.698) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 33 (-97.594, -27.328, 298.150) (-97.544, -27.307, 298.201) ( 0.05, 0.08, 0.02)
185: bond (-57.277, -74.029, 270.148) (-57.253, -74.018, 270.176) ( 0.04, 0.01, 0.01)
185: angle ( -0.313, -0.163, -0.641) ( -0.299, -0.154, -0.629) ( 0.44, 0.14, 0.77)
185: torsion ( -0.295, 0.476, -0.291) ( -0.290, 0.487, -0.286) ( 0.16, 0.51, 0.15)
185: oop ( -0.008, 0.016, -0.005) ( -0.003, 0.007, 0.000) ( 0.00, 0.01, 0.00)
185: vdw (-39.700, 46.371, 28.939) (-39.698, 46.372, 28.940) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 34 (281.242, -143.091, -0.049) (281.292, -143.058, 0.000) ( 0.02, 0.02, 0.24)
185: bond (223.722, -177.596, -0.026) (223.752, -177.591, 0.000) ( 0.01, 0.00, 0.07)
185: angle ( 0.102, -0.415, -0.016) ( 0.115, -0.410, 0.000) ( 0.14, 0.23, 0.03)
185: torsion ( -0.107, -0.352, -0.005) ( -0.104, -0.338, 0.000) ( 0.03, 0.48, 0.00)
185: oop ( -0.006, -0.013, -0.000) ( -0.004, -0.005, 0.000) ( 0.00, 0.01, 0.00)
185: vdw ( 57.531, 35.285, -0.002) ( 57.532, 35.285, 0.000) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 35 (-202.167, 156.695, -186.980) (-202.126, 156.738, -186.928) ( 0.02, 0.03, 0.03)
185: bond (-212.764, 92.745, -168.105) (-212.748, 92.764, -168.078) ( 0.01, 0.02, 0.02)
185: angle ( 0.134, 0.038, -0.721) ( 0.143, 0.050, -0.706) ( 0.12, 0.04, 1.04)
185: torsion ( -0.320, -0.279, -0.231) ( -0.310, -0.273, -0.226) ( 0.32, 0.17, 0.12)
185: oop ( -0.009, -0.008, -0.003) ( -0.003, -0.003, 0.001) ( 0.00, 0.00, 0.00)
185: vdw ( 10.792, 64.199, -17.920) ( 10.792, 64.200, -17.919) ( 0.00, 0.00, 0.01)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 36 (-202.167, 156.695, 186.884) (-202.126, 156.738, 186.928) ( 0.02, 0.03, 0.02)
185: bond (-212.764, 92.745, 168.051) (-212.748, 92.764, 168.078) ( 0.01, 0.02, 0.02)
185: angle ( 0.134, 0.038, 0.692) ( 0.143, 0.050, 0.706) ( 0.12, 0.04, 0.99)
185: torsion ( -0.320, -0.279, 0.221) ( -0.310, -0.273, 0.226) ( 0.32, 0.17, 0.11)
185: oop ( -0.009, -0.008, 0.003) ( -0.003, -0.003, -0.001) ( 0.00, 0.00, 0.00)
185: vdw ( 10.792, 64.199, 17.918) ( 10.792, 64.200, 17.919) ( 0.00, 0.00, 0.01)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 37 (-143.091, -0.049, 281.242) (-143.058, -0.000, 281.292) ( 0.02, 0.24, 0.02)
185: bond (-177.596, -0.026, 223.722) (-177.591, 0.000, 223.752) ( 0.00, 0.07, 0.01)
185: angle ( -0.415, -0.016, 0.102) ( -0.410, 0.000, 0.115) ( 0.23, 0.03, 0.14)
185: torsion ( -0.352, -0.005, -0.107) ( -0.338, 0.000, -0.104) ( 0.48, 0.00, 0.03)
185: oop ( -0.013, -0.000, -0.006) ( -0.005, 0.000, -0.004) ( 0.01, 0.00, 0.00)
185: vdw ( 35.285, -0.002, 57.531) ( 35.285, -0.000, 57.532) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 38 (-202.167, -156.771, -186.980) (-202.126, -156.738, -186.928) ( 0.02, 0.02, 0.03)
185: bond (-212.764, -92.784, -168.105) (-212.748, -92.764, -168.078) ( 0.01, 0.02, 0.02)
185: angle ( 0.134, -0.061, -0.721) ( 0.143, -0.050, -0.706) ( 0.12, 0.07, 1.04)
185: torsion ( -0.320, 0.267, -0.231) ( -0.310, 0.273, -0.226) ( 0.32, 0.16, 0.12)
185: oop ( -0.009, 0.007, -0.003) ( -0.003, 0.003, 0.001) ( 0.00, 0.00, 0.00)
185: vdw ( 10.792, -64.201, -17.920) ( 10.792, -64.200, -17.919) ( 0.00, 0.00, 0.01)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 39 (-202.167, -156.771, 186.884) (-202.126, -156.738, 186.928) ( 0.02, 0.02, 0.02)
185: bond (-212.764, -92.784, 168.051) (-212.748, -92.764, 168.078) ( 0.01, 0.02, 0.02)
185: angle ( 0.134, -0.061, 0.692) ( 0.143, -0.050, 0.706) ( 0.12, 0.07, 0.99)
185: torsion ( -0.320, 0.267, 0.221) ( -0.310, 0.273, 0.226) ( 0.32, 0.16, 0.11)
185: oop ( -0.009, 0.007, 0.003) ( -0.003, 0.003, -0.001) ( 0.00, 0.00, 0.00)
185: vdw ( 10.792, -64.201, 17.918) ( 10.792, -64.200, 17.919) ( 0.00, 0.00, 0.01)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 40 ( 97.504, -27.328, 298.150) ( 97.544, -27.307, 298.201) ( 0.04, 0.08, 0.02)
185: bond ( 57.230, -74.029, 270.148) ( 57.253, -74.018, 270.176) ( 0.04, 0.01, 0.01)
185: angle ( 0.285, -0.163, -0.641) ( 0.299, -0.154, -0.629) ( 0.40, 0.14, 0.77)
185: torsion ( 0.285, 0.476, -0.291) ( 0.290, 0.487, -0.286) ( 0.15, 0.51, 0.15)
185: oop ( 0.008, 0.016, -0.005) ( 0.003, 0.007, 0.000) ( 0.00, 0.01, 0.00)
185: vdw ( 39.697, 46.371, 28.939) ( 39.698, 46.372, 28.940) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 41 (-186.980, -202.167, -156.771) (-186.928, -202.126, -156.738) ( 0.03, 0.02, 0.02)
185: bond (-168.105, -212.764, -92.784) (-168.078, -212.748, -92.764) ( 0.02, 0.01, 0.02)
185: angle ( -0.721, 0.134, -0.061) ( -0.706, 0.143, -0.050) ( 1.04, 0.12, 0.07)
185: torsion ( -0.231, -0.320, 0.267) ( -0.226, -0.310, 0.273) ( 0.12, 0.32, 0.16)
185: oop ( -0.003, -0.009, 0.007) ( 0.001, -0.003, 0.003) ( 0.00, 0.00, 0.00)
185: vdw (-17.920, 10.792, -64.201) (-17.919, 10.792, -64.200) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 42 (-298.242, 97.504, 27.266) (-298.201, 97.544, 27.307) ( 0.01, 0.04, 0.15)
185: bond (-270.205, 57.230, 74.008) (-270.176, 57.253, 74.018) ( 0.01, 0.04, 0.01)
185: angle ( 0.617, 0.285, 0.145) ( 0.629, 0.299, 0.154) ( 0.74, 0.40, 0.13)
185: torsion ( 0.281, 0.285, -0.498) ( 0.286, 0.290, -0.487) ( 0.14, 0.15, 0.53)
185: oop ( 0.005, 0.008, -0.016) ( -0.000, 0.003, -0.007) ( 0.00, 0.00, 0.02)
185: vdw (-28.940, 39.697, -46.373) (-28.940, 39.698, -46.372) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 43 (186.884, -202.167, -156.771) (186.928, -202.126, -156.738) ( 0.02, 0.02, 0.02)
185: bond (168.051, -212.764, -92.784) (168.078, -212.748, -92.764) ( 0.02, 0.01, 0.02)
185: angle ( 0.692, 0.134, -0.061) ( 0.706, 0.143, -0.050) ( 0.99, 0.12, 0.07)
185: torsion ( 0.221, -0.320, 0.267) ( 0.226, -0.310, 0.273) ( 0.11, 0.32, 0.16)
185: oop ( 0.003, -0.009, 0.007) ( -0.001, -0.003, 0.003) ( 0.00, 0.00, 0.00)
185: vdw ( 17.918, 10.792, -64.201) ( 17.919, 10.792, -64.200) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 44 ( 27.266, 298.150, -97.594) ( 27.307, 298.201, -97.544) ( 0.15, 0.02, 0.05)
185: bond ( 74.008, 270.148, -57.277) ( 74.018, 270.176, -57.253) ( 0.01, 0.01, 0.04)
185: angle ( 0.145, -0.641, -0.313) ( 0.154, -0.629, -0.299) ( 0.13, 0.77, 0.44)
185: torsion ( -0.498, -0.291, -0.295) ( -0.487, -0.286, -0.290) ( 0.53, 0.15, 0.16)
185: oop ( -0.016, -0.005, -0.008) ( -0.007, 0.000, -0.003) ( 0.02, 0.00, 0.00)
185: vdw (-46.373, 28.939, -39.700) (-46.372, 28.940, -39.698) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 45 (-27.328, 298.150, -97.594) (-27.307, 298.201, -97.544) ( 0.08, 0.02, 0.05)
185: bond (-74.029, 270.148, -57.277) (-74.018, 270.176, -57.253) ( 0.01, 0.01, 0.04)
185: angle ( -0.163, -0.641, -0.313) ( -0.154, -0.629, -0.299) ( 0.14, 0.77, 0.44)
185: torsion ( 0.476, -0.291, -0.295) ( 0.487, -0.286, -0.290) ( 0.51, 0.15, 0.16)
185: oop ( 0.016, -0.005, -0.008) ( 0.007, 0.000, -0.003) ( 0.01, 0.00, 0.00)
185: vdw ( 46.371, 28.939, -39.700) ( 46.372, 28.940, -39.698) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 46 ( 27.266, -298.242, -97.594) ( 27.307, -298.201, -97.544) ( 0.15, 0.01, 0.05)
185: bond ( 74.008, -270.205, -57.277) ( 74.018, -270.176, -57.253) ( 0.01, 0.01, 0.04)
185: angle ( 0.145, 0.617, -0.313) ( 0.154, 0.629, -0.299) ( 0.13, 0.74, 0.44)
185: torsion ( -0.498, 0.281, -0.295) ( -0.487, 0.286, -0.290) ( 0.53, 0.14, 0.16)
185: oop ( -0.016, 0.005, -0.008) ( -0.007, -0.000, -0.003) ( 0.02, 0.00, 0.00)
185: vdw (-46.373, -28.940, -39.700) (-46.372, -28.940, -39.698) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 47 (-156.771, -186.980, 202.096) (-156.738, -186.928, 202.126) ( 0.02, 0.03, 0.02)
185: bond (-92.784, -168.105, 212.732) (-92.764, -168.078, 212.748) ( 0.02, 0.02, 0.01)
185: angle ( -0.061, -0.721, -0.152) ( -0.050, -0.706, -0.143) ( 0.07, 1.04, 0.14)
185: torsion ( 0.267, -0.231, 0.300) ( 0.273, -0.226, 0.310) ( 0.16, 0.12, 0.30)
185: oop ( 0.007, -0.003, 0.008) ( 0.003, 0.001, 0.003) ( 0.00, 0.00, 0.00)
185: vdw (-64.201, -17.920, -10.793) (-64.200, -17.919, -10.792) ( 0.00, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 48 (-143.091, -0.049, -281.337) (-143.058, 0.000, -281.292) ( 0.02, 0.24, 0.02)
185: bond (-177.596, -0.026, -223.783) (-177.591, 0.000, -223.752) ( 0.00, 0.07, 0.01)
185: angle ( -0.415, -0.016, -0.129) ( -0.410, 0.000, -0.115) ( 0.23, 0.03, 0.17)
185: torsion ( -0.352, -0.005, 0.101) ( -0.338, 0.000, 0.104) ( 0.48, 0.00, 0.03)
185: oop ( -0.013, -0.000, 0.006) ( -0.005, -0.000, 0.004) ( 0.01, 0.00, 0.00)
185: vdw ( 35.285, -0.002, -57.533) ( 35.285, 0.000, -57.532) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 49 ( 97.504, 27.266, 298.150) ( 97.544, 27.307, 298.201) ( 0.04, 0.15, 0.02)
185: bond ( 57.230, 74.008, 270.148) ( 57.253, 74.018, 270.176) ( 0.04, 0.01, 0.01)
185: angle ( 0.285, 0.145, -0.641) ( 0.299, 0.154, -0.629) ( 0.40, 0.13, 0.77)
185: torsion ( 0.285, -0.498, -0.291) ( 0.290, -0.487, -0.286) ( 0.15, 0.53, 0.15)
185: oop ( 0.008, -0.016, -0.005) ( 0.003, -0.007, 0.000) ( 0.00, 0.02, 0.00)
185: vdw ( 39.697, -46.373, 28.939) ( 39.698, -46.372, 28.940) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 50 (-186.980, 202.096, -156.771) (-186.928, 202.126, -156.738) ( 0.03, 0.02, 0.02)
185: bond (-168.105, 212.732, -92.784) (-168.078, 212.748, -92.764) ( 0.02, 0.01, 0.02)
185: angle ( -0.721, -0.152, -0.061) ( -0.706, -0.143, -0.050) ( 1.04, 0.14, 0.07)
185: torsion ( -0.231, 0.300, 0.267) ( -0.226, 0.310, 0.273) ( 0.12, 0.30, 0.16)
185: oop ( -0.003, 0.008, 0.007) ( 0.001, 0.003, 0.003) ( 0.00, 0.00, 0.00)
185: vdw (-17.920, -10.793, -64.201) (-17.919, -10.792, -64.200) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 51 (-27.328, -298.242, -97.594) (-27.307, -298.201, -97.544) ( 0.08, 0.01, 0.05)
185: bond (-74.029, -270.205, -57.277) (-74.018, -270.176, -57.253) ( 0.01, 0.01, 0.04)
185: angle ( -0.163, 0.617, -0.313) ( -0.154, 0.629, -0.299) ( 0.14, 0.74, 0.44)
185: torsion ( 0.476, 0.281, -0.295) ( 0.487, 0.286, -0.290) ( 0.51, 0.14, 0.16)
185: oop ( 0.016, 0.005, -0.008) ( 0.007, -0.000, -0.003) ( 0.01, 0.00, 0.00)
185: vdw ( 46.371, -28.940, -39.700) ( 46.372, -28.940, -39.698) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 52 (156.695, -186.980, 202.096) (156.738, -186.928, 202.126) ( 0.03, 0.03, 0.02)
185: bond ( 92.745, -168.105, 212.732) ( 92.764, -168.078, 212.748) ( 0.02, 0.02, 0.01)
185: angle ( 0.038, -0.721, -0.152) ( 0.050, -0.706, -0.143) ( 0.04, 1.04, 0.14)
185: torsion ( -0.279, -0.231, 0.300) ( -0.273, -0.226, 0.310) ( 0.17, 0.12, 0.30)
185: oop ( -0.008, -0.003, 0.008) ( -0.003, 0.001, 0.003) ( 0.00, 0.00, 0.00)
185: vdw ( 64.199, -17.920, -10.793) ( 64.200, -17.919, -10.792) ( 0.00, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 53 (298.150, 97.504, 27.266) (298.201, 97.544, 27.307) ( 0.02, 0.04, 0.15)
185: bond (270.148, 57.230, 74.008) (270.176, 57.253, 74.018) ( 0.01, 0.04, 0.01)
185: angle ( -0.641, 0.285, 0.145) ( -0.629, 0.299, 0.154) ( 0.77, 0.40, 0.13)
185: torsion ( -0.291, 0.285, -0.498) ( -0.286, 0.290, -0.487) ( 0.15, 0.15, 0.53)
185: oop ( -0.005, 0.008, -0.016) ( 0.000, 0.003, -0.007) ( 0.00, 0.00, 0.02)
185: vdw ( 28.939, 39.697, -46.373) ( 28.940, 39.698, -46.372) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 54 ( -0.049, 281.242, 143.041) ( 0.000, 281.292, 143.058) ( 0.24, 0.02, 0.01)
185: bond ( -0.026, 223.722, 177.585) ( 0.000, 223.752, 177.591) ( 0.07, 0.01, 0.00)
185: angle ( -0.016, 0.102, 0.404) ( 0.000, 0.115, 0.410) ( 0.03, 0.14, 0.23)
185: torsion ( -0.005, -0.107, 0.325) ( 0.000, -0.104, 0.338) ( 0.00, 0.03, 0.44)
185: oop ( -0.000, -0.006, 0.012) ( 0.000, -0.004, 0.005) ( 0.00, 0.00, 0.01)
185: vdw ( -0.002, 57.531, -35.285) ( 0.000, 57.532, -35.285) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 55 (156.695, 186.884, 202.096) (156.738, 186.928, 202.126) ( 0.03, 0.02, 0.02)
185: bond ( 92.745, 168.051, 212.732) ( 92.764, 168.078, 212.748) ( 0.02, 0.02, 0.01)
185: angle ( 0.038, 0.692, -0.152) ( 0.050, 0.706, -0.143) ( 0.04, 0.99, 0.14)
185: torsion ( -0.279, 0.221, 0.300) ( -0.273, 0.226, 0.310) ( 0.17, 0.11, 0.30)
185: oop ( -0.008, 0.003, 0.008) ( -0.003, -0.001, 0.003) ( 0.00, 0.00, 0.00)
185: vdw ( 64.199, 17.918, -10.793) ( 64.200, 17.919, -10.792) ( 0.00, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 56 (-156.771, 186.884, 202.096) (-156.738, 186.928, 202.126) ( 0.02, 0.02, 0.02)
185: bond (-92.784, 168.051, 212.732) (-92.764, 168.078, 212.748) ( 0.02, 0.02, 0.01)
185: angle ( -0.061, 0.692, -0.152) ( -0.050, 0.706, -0.143) ( 0.07, 0.99, 0.14)
185: torsion ( 0.267, 0.221, 0.300) ( 0.273, 0.226, 0.310) ( 0.16, 0.11, 0.30)
185: oop ( 0.007, 0.003, 0.008) ( 0.003, -0.001, 0.003) ( 0.00, 0.00, 0.00)
185: vdw (-64.201, 17.918, -10.793) (-64.200, 17.919, -10.792) ( 0.00, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 57 (186.884, 202.096, -156.771) (186.928, 202.126, -156.738) ( 0.02, 0.02, 0.02)
185: bond (168.051, 212.732, -92.784) (168.078, 212.748, -92.764) ( 0.02, 0.01, 0.02)
185: angle ( 0.692, -0.152, -0.061) ( 0.706, -0.143, -0.050) ( 0.99, 0.14, 0.07)
185: torsion ( 0.221, 0.300, 0.267) ( 0.226, 0.310, 0.273) ( 0.11, 0.30, 0.16)
185: oop ( 0.003, 0.008, 0.007) ( -0.001, 0.003, 0.003) ( 0.00, 0.00, 0.00)
185: vdw ( 17.918, -10.793, -64.201) ( 17.919, -10.792, -64.200) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 58 (-298.242, -97.594, 27.266) (-298.201, -97.544, 27.307) ( 0.01, 0.05, 0.15)
185: bond (-270.205, -57.277, 74.008) (-270.176, -57.253, 74.018) ( 0.01, 0.04, 0.01)
185: angle ( 0.617, -0.313, 0.145) ( 0.629, -0.299, 0.154) ( 0.74, 0.44, 0.13)
185: torsion ( 0.281, -0.295, -0.498) ( 0.286, -0.290, -0.487) ( 0.14, 0.16, 0.53)
185: oop ( 0.005, -0.008, -0.016) ( -0.000, -0.003, -0.007) ( 0.00, 0.00, 0.02)
185: vdw (-28.940, -39.700, -46.373) (-28.940, -39.698, -46.372) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 59 (298.150, -97.594, 27.266) (298.201, -97.544, 27.307) ( 0.02, 0.05, 0.15)
185: bond (270.148, -57.277, 74.008) (270.176, -57.253, 74.018) ( 0.01, 0.04, 0.01)
185: angle ( -0.641, -0.313, 0.145) ( -0.629, -0.299, 0.154) ( 0.77, 0.44, 0.13)
185: torsion ( -0.291, -0.295, -0.498) ( -0.286, -0.290, -0.487) ( 0.15, 0.16, 0.53)
185: oop ( -0.005, -0.008, -0.016) ( 0.000, -0.003, -0.007) ( 0.00, 0.00, 0.02)
185: vdw ( 28.939, -39.700, -46.373) ( 28.940, -39.698, -46.372) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 60 ( -0.049, -281.337, 143.041) ( -0.000, -281.292, 143.058) ( 0.24, 0.02, 0.01)
185: bond ( -0.026, -223.783, 177.585) ( 0.000, -223.752, 177.591) ( 0.07, 0.01, 0.00)
185: angle ( -0.016, -0.129, 0.404) ( 0.000, -0.115, 0.410) ( 0.03, 0.17, 0.23)
185: torsion ( -0.005, 0.101, 0.325) ( -0.000, 0.104, 0.338) ( 0.00, 0.03, 0.44)
185: oop ( -0.000, 0.006, 0.012) ( 0.000, 0.004, 0.005) ( 0.00, 0.00, 0.01)
185: vdw ( -0.002, -57.533, -35.285) ( 0.000, -57.532, -35.285) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: ok 18 # gradients
185: ok 19 # energy
185:
185: V A L I D A T E G R A D I E N T S
185:
185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
185: ----------------------------------------------------------------------------------------
185: 1 (187.442, -80.908, -3.672) (187.494, -80.846, -3.733) ( 0.03, 0.08, 1.66)
185: bond ( 9.662, 34.813, -0.219) ( 9.689, 34.853, -0.218) ( 0.28, 0.11, 0.01)
185: angle (232.233, -14.543, 3.991) (232.257, -14.524, 3.990) ( 0.01, 0.13, 0.02)
185: torsion ( 0.100, 0.118, -8.823) ( 0.100, 0.118, -8.791) ( 0.00, 0.00, 0.36)
185: oop ( -0.001, -0.003, 0.894) ( -0.002, -0.003, 0.802) ( 0.00, 0.00, 8.27)
185: vdw (-54.552, -101.293, 0.486) (-54.551, -101.291, 0.485) ( 0.00, 0.00, 0.01)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 2 (-396.877, -26.391, 23.123) (-396.817, -26.325, 23.254) ( 0.01, 0.25, 0.57)
185: bond (-22.671, -12.760, -0.575) (-22.641, -12.714, -0.575) ( 0.13, 0.36, 0.02)
185: angle (-380.611, 45.357, 7.464) (-380.585, 45.376, 7.462) ( 0.01, 0.04, 0.02)
185: torsion ( 0.072, -0.068, 18.770) ( 0.072, -0.068, 18.797) ( 0.00, 0.00, 0.14)
185: oop ( -0.004, 0.005, -0.395) ( -0.003, 0.004, -0.290) ( 0.00, 0.00, 4.18)
185: vdw ( 6.338, -58.925, -2.140) ( 6.339, -58.923, -2.140) ( 0.02, 0.00, 0.01)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 3 (197.838, -192.492, -5.916) (197.900, -192.435, -5.979) ( 0.03, 0.03, 1.07)
185: bond ( 83.338, -37.167, -0.934) ( 83.375, -37.127, -0.933) ( 0.04, 0.11, 0.03)
185: angle ( 68.449, -156.536, -1.508) ( 68.474, -156.520, -1.506) ( 0.04, 0.01, 0.11)
185: torsion ( 0.111, 0.566, -3.763) ( 0.111, 0.566, -3.744) ( 0.00, 0.00, 0.52)
185: oop ( 0.003, 0.002, 0.314) ( 0.002, 0.002, 0.229) ( 0.00, 0.00, 2.66)
185: vdw ( 45.937, 0.643, -0.025) ( 45.938, 0.643, -0.025) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 4 (131.699, 142.709, -5.048) (131.773, 142.790, -4.744) ( 0.06, 0.06, 6.03)
185: bond (-39.328, -45.304, 0.742) (-39.285, -45.259, 0.742) ( 0.11, 0.10, 0.03)
185: angle (108.956, 100.526, -1.495) (108.984, 100.556, -1.495) ( 0.03, 0.03, 0.00)
185: torsion ( -0.239, 0.068, 2.388) ( -0.239, 0.068, 2.407) ( 0.00, 0.00, 0.80)
185: oop ( -0.011, -0.015, -1.688) ( -0.009, -0.013, -1.402) ( 0.00, 0.00, 16.93)
185: vdw ( 62.322, 87.435, -4.995) ( 62.324, 87.438, -4.995) ( 0.00, 0.00, 0.01)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 5 ( 79.288, 88.861, -5.940) ( 79.309, 88.889, -6.055) ( 0.03, 0.03, 1.93)
185: bond ( 34.251, 59.094, -0.793) ( 34.260, 59.119, -0.793) ( 0.02, 0.04, 0.02)
185: angle (-11.405, 6.603, 0.172) (-11.396, 6.606, 0.172) ( 0.08, 0.05, 0.00)
185: torsion ( 0.029, 0.039, 4.126) ( 0.029, 0.039, 4.129) ( 0.00, 0.00, 0.09)
185: oop ( 0.005, 0.007, 0.781) ( 0.005, 0.006, 0.663) ( 0.00, 0.00, 9.23)
185: vdw ( 56.408, 23.118, -10.227) ( 56.411, 23.119, -10.227) ( 0.01, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 6 (-182.051, 166.429, -7.813) (-181.992, 166.491, -7.960) ( 0.03, 0.04, 1.88)
185: bond (-39.410, 95.923, -0.988) (-39.370, 95.959, -0.988) ( 0.10, 0.04, 0.02)
185: angle (-109.318, 15.492, 3.850) (-109.301, 15.517, 3.853) ( 0.02, 0.16, 0.06)
185: torsion ( -0.591, -0.333, -11.745) ( -0.591, -0.333, -11.729) ( 0.00, 0.00, 0.13)
185: oop ( 0.000, 0.002, 1.006) ( 0.000, 0.002, 0.841) ( 0.00, 0.00, 16.39)
185: vdw (-32.732, 55.345, 0.063) (-32.732, 55.346, 0.063) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 7 ( 82.852, -217.208, -27.768) ( 82.921, -217.147, -27.253) ( 0.08, 0.03, 1.85)
185: bond (103.129, -71.073, 0.420) (103.176, -71.040, 0.419) ( 0.05, 0.05, 0.01)
185: angle ( 14.800, -138.621, -2.387) ( 14.823, -138.595, -2.387) ( 0.16, 0.02, 0.04)
185: torsion ( 0.228, -0.269, -19.945) ( 0.228, -0.269, -19.923) ( 0.00, 0.00, 0.11)
185: oop ( 0.013, 0.003, -3.052) ( 0.011, 0.003, -2.558) ( 0.00, 0.00, 16.19)
185: vdw (-35.317, -7.247, -2.804) (-35.316, -7.246, -2.804) ( 0.00, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 8 (-107.292, -13.736, -1.515) (-107.256, -13.723, -1.763) ( 0.03, 0.09, 16.41)
185: bond (-79.086, 1.050, -0.525) (-79.052, 1.050, -0.525) ( 0.04, 0.03, 0.02)
185: angle ( 0.265, 19.773, -0.294) ( 0.265, 19.784, -0.294) ( 0.00, 0.06, 0.01)
185: torsion ( -0.008, 0.006, 1.224) ( -0.008, 0.006, 1.228) ( 0.00, 0.00, 0.33)
185: oop ( -0.009, -0.002, 1.346) ( -0.007, -0.001, 1.094) ( 0.00, 0.00, 18.72)
185: vdw (-28.454, -34.564, -3.267) (-28.453, -34.562, -3.267) ( 0.00, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 9 (-172.086, 17.247, -12.385) (-172.027, 17.299, -12.279) ( 0.03, 0.30, 0.86)
185: bond (-38.220, -32.802, -1.579) (-38.178, -32.765, -1.579) ( 0.11, 0.11, 0.04)
185: angle (-138.590, 57.157, 0.565) (-138.571, 57.174, 0.567) ( 0.01, 0.03, 0.11)
185: torsion ( 0.161, 0.048, -10.926) ( 0.161, 0.048, -10.901) ( 0.00, 0.00, 0.23)
185: oop ( 0.004, 0.008, -0.407) ( 0.003, 0.007, -0.328) ( 0.00, 0.00, 3.21)
185: vdw ( 4.559, -7.165, -0.038) ( 4.559, -7.165, -0.038) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 10 (169.232, 18.020, 5.417) (169.270, 18.061, 5.349) ( 0.02, 0.22, 1.25)
185: bond (-55.806, 6.948, 0.149) (-55.784, 6.982, 0.149) ( 0.04, 0.49, 0.01)
185: angle (244.355, 31.756, -3.708) (244.371, 31.761, -3.707) ( 0.01, 0.02, 0.04)
185: torsion ( 0.150, -0.110, 9.934) ( 0.150, -0.110, 9.943) ( 0.00, 0.00, 0.09)
185: oop ( 0.003, -0.006, 0.421) ( 0.002, -0.005, 0.343) ( 0.00, 0.00, 3.31)
185: vdw (-19.470, -20.567, -1.378) (-19.470, -20.567, -1.379) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 11 (-12.606, 65.636, -0.581) (-12.553, 65.688, -0.517) ( 0.42, 0.08, 3.76)
185: bond ( 5.458, 28.969, 0.248) ( 5.496, 29.002, 0.248) ( 0.70, 0.11, 0.01)
185: angle (-33.346, 33.342, 0.302) (-33.332, 33.362, 0.303) ( 0.04, 0.06, 0.03)
185: torsion ( -0.008, 0.046, -1.233) ( -0.008, 0.046, -1.216) ( 0.00, 0.00, 1.42)
185: oop ( -0.001, 0.004, -0.208) ( -0.001, 0.003, -0.162) ( 0.00, 0.00, 0.95)
185: vdw ( 15.292, 3.276, 0.310) ( 15.292, 3.276, 0.310) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 12 (121.758, 22.361, 13.948) (121.796, 22.396, 13.907) ( 0.03, 0.16, 0.29)
185: bond (132.390, 45.819, 4.435) (132.415, 45.839, 4.454) ( 0.02, 0.04, 0.41)
185: angle ( -2.089, -2.617, -0.059) ( -2.077, -2.605, -0.050) ( 0.56, 0.48, 0.05)
185: torsion ( -0.309, 0.397, 9.614) ( -0.309, 0.399, 9.619) ( 0.01, 0.06, 0.06)
185: oop ( -0.003, -0.005, 0.279) ( -0.002, -0.004, 0.205) ( 0.00, 0.00, 2.04)
185: vdw ( -8.231, -21.233, -0.321) ( -8.231, -21.233, -0.321) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 13 (-99.503, -29.622, 1.878) (-99.465, -29.589, 1.866) ( 0.04, 0.11, 0.61)
185: bond (-143.684, -2.026, 1.231) (-143.658, -2.008, 1.249) ( 0.02, 0.90, 1.49)
185: angle ( 5.465, 2.016, -2.523) ( 5.477, 2.029, -2.514) ( 0.21, 0.64, 0.34)
185: torsion ( 0.033, -0.108, 2.900) ( 0.033, -0.108, 2.903) ( 0.00, 0.00, 0.10)
185: oop ( 0.003, 0.000, 0.231) ( 0.002, 0.000, 0.189) ( 0.00, 0.00, 0.95)
185: vdw ( 38.681, -29.504, 0.040) ( 38.682, -29.503, 0.039) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 14 ( 37.582, -74.411, 1.587) ( 37.616, -74.375, 1.573) ( 0.09, 0.05, 0.86)
185: bond ( 71.123, -130.243, 0.491) ( 71.143, -130.219, 0.509) ( 0.03, 0.02, 0.90)
185: angle ( -1.091, 8.131, -4.336) ( -1.079, 8.143, -4.327) ( 1.15, 0.15, 0.20)
185: torsion ( 0.265, 0.210, 5.207) ( 0.264, 0.209, 5.209) ( 0.02, 0.00, 0.03)
185: oop ( -0.001, 0.003, 0.268) ( -0.001, 0.002, 0.226) ( 0.00, 0.00, 1.12)
185: vdw (-32.714, 47.488, -0.043) (-32.712, 47.489, -0.043) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 15 ( 3.920, 23.932, 2.654) ( 3.926, 23.948, 2.615) ( 0.15, 0.07, 1.49)
185: bond ( -0.122, 26.490, 0.583) ( -0.122, 26.505, 0.584) ( 0.00, 0.06, 0.01)
185: angle ( -1.585, 0.003, -0.446) ( -1.579, 0.003, -0.446) ( 0.35, 0.00, 0.01)
185: torsion ( 0.009, -0.051, 2.319) ( 0.009, -0.051, 2.323) ( 0.00, 0.00, 0.18)
185: oop ( 0.000, -0.004, 0.190) ( 0.000, -0.003, 0.147) ( 0.00, 0.00, 0.83)
185: vdw ( 5.617, -2.505, 0.007) ( 5.617, -2.505, 0.007) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 16 (-12.966, -57.351, 0.642) (-12.962, -57.337, 0.645) ( 0.03, 0.02, 0.16)
185: bond ( -0.882, -53.411, -2.255) ( -0.883, -53.397, -2.256) ( 0.02, 0.03, 0.01)
185: angle ( 3.775, -0.050, -0.306) ( 3.779, -0.050, -0.304) ( 0.10, 0.00, 0.06)
185: torsion ( -0.013, -0.150, 3.548) ( -0.013, -0.150, 3.549) ( 0.00, 0.00, 0.02)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw (-15.846, -3.741, -0.345) (-15.846, -3.741, -0.345) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 17 (-29.773, 13.507, 42.731) (-29.768, 13.511, 42.741) ( 0.02, 0.03, 0.02)
185: bond (-23.962, 15.581, 42.293) (-23.959, 15.583, 42.302) ( 0.01, 0.01, 0.02)
185: angle ( -0.566, -0.453, -0.154) ( -0.563, -0.450, -0.153) ( 0.15, 0.10, 0.01)
185: torsion ( -0.955, 2.888, -1.605) ( -0.955, 2.888, -1.605) ( 0.01, 0.02, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -4.291, -4.509, 2.197) ( -4.291, -4.509, 2.197) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 18 (-28.873, 10.784, -48.345) (-28.867, 10.788, -48.335) ( 0.02, 0.04, 0.02)
185: bond (-24.956, 20.128, -43.024) (-24.953, 20.130, -43.016) ( 0.01, 0.01, 0.02)
185: angle ( 0.068, -0.407, -0.231) ( 0.070, -0.404, -0.230) ( 0.02, 0.09, 0.02)
185: torsion ( 1.119, -3.172, -2.133) ( 1.119, -3.171, -2.133) ( 0.00, 0.01, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -5.103, -5.766, -2.956) ( -5.103, -5.766, -2.956) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 19 ( 23.298, 35.268, -45.037) ( 23.302, 35.270, -45.025) ( 0.02, 0.01, 0.03)
185: bond ( 17.270, 13.747, -49.394) ( 17.271, 13.748, -49.382) ( 0.01, 0.00, 0.02)
185: angle ( 0.687, -0.016, 0.237) ( 0.690, -0.014, 0.237) ( 0.23, 0.00, 0.01)
185: torsion ( -0.153, 23.491, 6.486) ( -0.153, 23.491, 6.486) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 5.494, -1.954, -2.366) ( 5.494, -1.954, -2.366) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 20 ( 49.465, -47.655, -7.150) ( 49.470, -47.643, -7.148) ( 0.01, 0.03, 0.03)
185: bond ( 19.007, -49.046, 12.655) ( 19.008, -49.035, 12.656) ( 0.01, 0.02, 0.00)
182: torsion ( -0.540, 0.017, 0.090) ( -0.539, 0.017, 0.090) ( 0.06, 0.00, 0.00)
182: oop ( 0.087, -0.000, -0.019) ( 0.064, -0.000, -0.014) ( 0.19, 0.00, 0.01)
182: vdw ( -2.723, -10.804, -13.580) ( -2.723, -10.804, -13.580) ( 0.00, 0.00, 0.00)
182: electro ( 0.661, -0.008, 0.910) ( 0.661, -0.008, 0.910) ( 0.00, 0.00, 0.00)
182: 7 ( -0.000, -0.025, 0.003) ( 0.044, -0.019, -0.000) ( 0.00, 0.02, 0.00)
182: bond ( -0.276, 9.120, -8.956) ( -0.276, 9.125, -8.952) ( 0.01, 0.06, 0.04)
182: angle ( -2.902, 6.048, -7.259) ( -2.902, 6.049, -7.258) ( 0.00, 0.01, 0.01)
182: strbnd ( 4.031, -4.453, 22.176) ( 4.031, -4.453, 22.175) ( 0.00, 0.00, 0.00)
182: torsion ( 0.760, -0.466, -0.265) ( 0.760, -0.466, -0.265) ( 0.02, 0.00, 0.00)
182: oop ( -0.230, 0.002, 0.039) ( -0.186, 0.002, 0.031) ( 1.01, 0.00, 0.03)
182: vdw ( 1.328, -4.801, -4.259) ( 1.328, -4.800, -4.259) ( 0.00, 0.00, 0.00)
182: electro ( -2.711, -5.475, -1.472) ( -2.711, -5.475, -1.472) ( 0.00, 0.00, 0.00)
182: 8 ( -0.053, 0.027, -0.033) ( -0.216, -0.497, -0.226) ( 0.87, 1.39, 0.64)
182: bond ( -3.938, 9.942, -2.316) ( -3.934, 9.949, -2.315) ( 0.12, 0.07, 0.05)
182: angle ( -3.540, -17.066, -4.696) ( -3.538, -17.064, -4.695) ( 0.04, 0.01, 0.02)
182: strbnd ( 4.437, -1.012, 2.201) ( 4.437, -1.013, 2.201) ( 0.01, 0.09, 0.00)
182: torsion ( 2.311, -0.228, -0.758) ( 2.312, -0.228, -0.757) ( 0.01, 0.00, 0.04)
182: oop ( 1.408, 4.166, 1.238) ( 1.240, 3.633, 1.042) (11.95, 12.78, 15.83)
182: vdw ( -0.128, 4.264, 1.509) ( -0.128, 4.264, 1.509) ( 0.00, 0.00, 0.01)
182: electro ( -0.604, -0.039, 2.789) ( -0.604, -0.039, 2.789) ( 0.00, 0.00, 0.00)
182: 9 ( 0.038, -0.049, 0.024) ( 0.022, -0.042, 0.070) ( 0.06, 0.04, 0.11)
182: bond ( -6.811, -11.830, -2.866) ( -6.806, -11.826, -2.865) ( 0.08, 0.03, 0.04)
182: angle ( -5.541, 23.308, -2.368) ( -5.540, 23.310, -2.368) ( 0.01, 0.01, 0.01)
182: strbnd ( -9.346, -15.538, -3.964) ( -9.346, -15.538, -3.964) ( 0.00, 0.00, 0.00)
182: torsion ( -0.130, 0.142, -0.104) ( -0.130, 0.142, -0.103) ( 0.00, 0.00, 0.01)
182: oop ( 0.089, -0.009, -0.185) ( 0.068, -0.007, -0.140) ( 0.19, 0.00, 0.82)
182: vdw ( 4.010, 3.065, 1.034) ( 4.010, 3.065, 1.034) ( 0.00, 0.00, 0.00)
182: electro ( 17.767, 0.813, 8.478) ( 17.767, 0.813, 8.478) ( 0.00, 0.00, 0.00)
182: 10 ( -0.019, 0.024, -0.011) ( -0.016, 0.025, -0.010) ( 0.01, 0.00, 0.00)
182: bond ( -2.271, 0.707, -0.996) ( -2.268, 0.707, -0.996) ( 0.12, 0.02, 0.05)
182: angle ( -3.799, -14.334, -1.531) ( -3.799, -14.334, -1.531) ( 0.00, 0.00, 0.00)
182: strbnd ( -3.911, 0.756, -1.713) ( -3.911, 0.756, -1.713) ( 0.00, 0.01, 0.00)
182: torsion ( -1.084, 0.022, 2.483) ( -1.084, 0.022, 2.483) ( 0.00, 0.00, 0.01)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( 12.753, 14.661, 1.096) ( 12.753, 14.662, 1.096) ( 0.00, 0.00, 0.00)
182: electro ( -1.708, -1.788, 0.651) ( -1.708, -1.788, 0.651) ( 0.00, 0.00, 0.00)
182: 11 ( 0.015, -0.026, 0.001) ( 0.771, 2.628, 0.451) ( 1.12, 6.89, 0.06)
182: bond ( 3.189, -2.270, -2.910) ( 3.195, -2.269, -2.901) ( 0.19, 0.03, 0.31)
182: angle (-10.982, 12.274, -10.144) (-10.980, 12.275, -10.142) ( 0.02, 0.01, 0.02)
182: strbnd ( 9.932, -4.142, 5.975) ( 9.932, -4.142, 5.974) ( 0.01, 0.00, 0.01)
182: torsion ( 1.366, 0.855, -1.969) ( 1.366, 0.855, -1.969) ( 0.00, 0.01, 0.00)
182: oop ( -4.523, -15.083, -2.694) ( -3.775, -12.431, -2.255) (16.55, 17.58, 16.29)
182: vdw ( -4.277, 7.452, 2.371) ( -4.277, 7.452, 2.371) ( 0.00, 0.00, 0.00)
182: electro ( 5.310, 0.888, 9.373) ( 5.310, 0.888, 9.373) ( 0.00, 0.00, 0.00)
182: 12 ( -0.011, 0.000, 0.007) ( -0.290, -1.084, -0.175) ( 0.29, 0.02, 0.14)
185: angle ( -5.104, -1.936, 0.159) ( -5.101, -1.936, 0.161) ( 0.06, 0.03, 0.03)
185: torsion ( -0.199, -6.185, -23.664) ( -0.199, -6.185, -23.664) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 35.760, 9.512, 3.699) ( 35.761, 9.512, 3.699) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 21 ( 39.119, 10.672, 60.557) ( 39.124, 10.680, 60.564) ( 0.01, 0.07, 0.01)
185: bond ( 18.322, 36.440, 36.440) ( 18.324, 36.446, 36.446) ( 0.01, 0.02, 0.02)
185: angle ( -1.098, 0.558, -0.010) ( -1.095, 0.559, -0.009) ( 0.30, 0.07, 0.00)
185: torsion ( 0.352, -17.349, 17.172) ( 0.352, -17.349, 17.172) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 21.543, -8.977, 6.954) ( 21.543, -8.977, 6.954) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 22 (-35.374, 34.391, 58.122) (-35.364, 34.395, 58.128) ( 0.03, 0.01, 0.01)
185: bond (-43.660, -2.568, 33.124) (-43.652, -2.568, 33.129) ( 0.02, 0.01, 0.01)
185: angle ( 0.091, -2.152, -0.047) ( 0.092, -2.149, -0.046) ( 0.01, 0.16, 0.01)
185: torsion ( 11.893, 6.719, 16.191) ( 11.893, 6.719, 16.191) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -3.697, 32.392, 8.854) ( -3.697, 32.393, 8.854) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 23 (-10.234, 81.938, 8.082) (-10.225, 81.948, 8.084) ( 0.08, 0.01, 0.03)
185: bond ( 33.600, 40.238, 17.334) ( 33.605, 40.245, 17.335) ( 0.01, 0.02, 0.01)
185: angle ( 5.938, -5.064, 0.237) ( 5.940, -5.063, 0.239) ( 0.04, 0.03, 0.04)
185: torsion ( 6.440, 3.280, -20.101) ( 6.440, 3.280, -20.101) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw (-56.212, 43.484, 10.612) (-56.211, 43.485, 10.612) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 24 (-36.608, 7.264, -47.950) (-36.605, 7.267, -47.938) ( 0.01, 0.05, 0.03)
185: bond (-16.227, 10.670, -49.969) (-16.226, 10.670, -49.957) ( 0.01, 0.00, 0.02)
185: angle ( -0.546, 1.436, 0.484) ( -0.544, 1.439, 0.484) ( 0.11, 0.22, 0.02)
185: torsion (-18.485, -10.083, 3.851) (-18.486, -10.083, 3.851) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -1.349, 5.242, -2.315) ( -1.349, 5.242, -2.315) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: ok 20 # gradients
185: ok 21 # energy
185:
185: V A L I D A T E G R A D I E N T S
185:
185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
185: ----------------------------------------------------------------------------------------
185: 1 (-153.373, -69.971, 55.658) (-153.332, -69.935, 55.694) ( 0.03, 0.05, 0.07)
185: bond (-118.434, -27.963, 117.758) (-118.409, -27.941, 117.778) ( 0.02, 0.08, 0.02)
185: angle ( -7.105, -15.058, -47.730) ( -7.090, -15.044, -47.715) ( 0.21, 0.09, 0.03)
185: torsion (-10.090, -9.856, -13.607) (-10.088, -9.856, -13.605) ( 0.01, 0.00, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw (-17.745, -17.094, -0.764) (-17.744, -17.094, -0.764) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 2 ( -6.942, 13.081, 20.181) ( -6.908, 13.113, 20.212) ( 0.49, 0.24, 0.15)
185: bond ( 93.283, -23.271, -11.981) ( 93.302, -23.251, -11.964) ( 0.02, 0.09, 0.15)
185: angle (-28.134, 11.848, 54.240) (-28.122, 11.859, 54.251) ( 0.04, 0.09, 0.02)
185: torsion (-32.898, 14.666, 8.358) (-32.896, 14.667, 8.361) ( 0.00, 0.01, 0.03)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw (-39.193, 9.837, -30.436) (-39.192, 9.837, -30.436) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 3 ( 22.168, 8.186, -22.647) ( 22.201, 8.219, -22.615) ( 0.15, 0.41, 0.14)
185: bond ( 34.130, -72.157, 129.290) ( 34.151, -72.139, 129.309) ( 0.06, 0.03, 0.01)
185: angle ( -1.163, 40.049, -91.327) ( -1.152, 40.060, -91.316) ( 0.98, 0.03, 0.01)
185: torsion ( 9.461, 19.306, -33.473) ( 9.462, 19.309, -33.471) ( 0.01, 0.01, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw (-20.260, 20.988, -27.137) (-20.259, 20.989, -27.136) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 4 ( 19.565, -52.815, 20.846) ( 19.599, -52.756, 21.009) ( 0.17, 0.11, 0.78)
185: bond ( 48.823, 84.861, -70.006) ( 48.843, 84.880, -69.987) ( 0.04, 0.02, 0.03)
185: angle ( -5.522, -77.195, 86.084) ( -5.510, -77.183, 86.093) ( 0.22, 0.02, 0.01)
185: torsion (-12.453, -18.900, -6.728) (-12.453, -18.900, -6.726) ( 0.00, 0.00, 0.03)
185: oop ( -0.003, -0.171, -0.864) ( -0.003, -0.144, -0.731) ( 0.00, 0.46, 11.49)
185: vdw (-11.280, -41.409, 12.360) (-11.279, -41.408, 12.360) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 5 (-74.504, 88.704, -49.250) (-74.460, 88.676, -49.561) ( 0.06, 0.03, 0.63)
185: bond (-49.325, 74.332, -9.055) (-49.296, 74.356, -9.054) ( 0.06, 0.03, 0.02)
185: angle (-37.756, 68.135, -81.092) (-37.744, 68.149, -81.087) ( 0.03, 0.02, 0.01)
185: torsion ( 9.057, -4.154, 31.762) ( 9.058, -4.154, 31.771) ( 0.00, 0.02, 0.03)
185: oop ( -0.002, 0.412, 2.075) ( -0.002, 0.345, 1.748) ( 0.00, 2.74, 15.78)
185: vdw ( 3.522, -50.020, 7.060) ( 3.523, -50.020, 7.060) ( 0.04, 0.00, 0.01)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 6 ( 33.890, -79.244, 24.868) ( 33.942, -79.224, 24.727) ( 0.15, 0.03, 0.56)
185: bond ( -0.246, 24.304, -2.518) ( -0.216, 24.326, -2.517) ( 0.72, 0.09, 0.05)
185: angle ( 17.675, -45.694, 20.609) ( 17.684, -45.680, 20.610) ( 0.05, 0.03, 0.01)
185: torsion ( -2.010, -7.625, -12.160) ( -2.010, -7.624, -12.145) ( 0.01, 0.01, 0.13)
185: oop ( -0.087, 0.129, 1.010) ( -0.074, 0.111, 0.851) ( 0.12, 0.23, 15.68)
185: vdw ( 18.558, -50.358, 17.928) ( 18.559, -50.356, 17.928) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 7 ( -6.479, 29.201, -24.347) ( -6.453, 29.250, -24.212) ( 0.41, 0.17, 0.56)
185: bond (-86.066, 82.942, 2.549) (-86.047, 82.962, 2.567) ( 0.02, 0.02, 0.71)
185: angle ( 65.451, -10.781, -20.767) ( 65.463, -10.769, -20.759) ( 0.02, 0.11, 0.04)
185: torsion ( 4.651, -11.128, -21.212) ( 4.652, -11.128, -21.208) ( 0.02, 0.01, 0.02)
185: oop ( 0.039, -0.090, -0.588) ( 0.033, -0.075, -0.483) ( 0.03, 0.14, 6.18)
185: vdw ( 9.445, -31.740, 15.670) ( 9.446, -31.740, 15.671) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 8 (-50.352, -14.112, 19.394) (-50.316, -14.075, 19.428) ( 0.07, 0.26, 0.18)
185: bond ( -4.083, -21.222, -134.545) ( -4.063, -21.202, -134.526) ( 0.49, 0.09, 0.01)
185: angle (-64.949, 37.155, 145.170) (-64.935, 37.168, 145.182) ( 0.02, 0.04, 0.01)
185: torsion (-11.505, -5.383, 9.994) (-11.504, -5.381, 9.996) ( 0.01, 0.04, 0.03)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 30.185, -24.662, -1.225) ( 30.186, -24.661, -1.224) ( 0.00, 0.00, 0.02)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 9 ( 19.680, 49.353, 29.199) ( 19.719, 49.388, 29.233) ( 0.20, 0.07, 0.12)
185: bond (-47.975, 73.579, 64.884) (-47.954, 73.599, 64.903) ( 0.05, 0.03, 0.03)
185: angle ( 40.405, 20.098, -37.865) ( 40.420, 20.112, -37.852) ( 0.04, 0.07, 0.03)
185: torsion ( -6.307, -21.411, -22.443) ( -6.305, -21.409, -22.440) ( 0.03, 0.01, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 33.556, -22.914, 24.622) ( 33.557, -22.913, 24.623) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 10 ( 15.692, 0.042, -50.217) ( 15.721, 0.074, -50.188) ( 0.19, 0.14, 0.06)
185: bond ( 17.964, 117.602, -67.197) ( 17.982, 117.622, -67.178) ( 0.10, 0.02, 0.03)
185: angle (-40.242, -75.341, 51.453) (-40.231, -75.329, 51.464) ( 0.03, 0.02, 0.02)
185: torsion ( 5.566, -24.566, -27.007) ( 5.566, -24.565, -27.008) ( 0.01, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 32.404, -17.654, -7.466) ( 32.405, -17.653, -7.466) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 11 (-21.940, 1.245, -20.594) (-21.909, 1.274, -20.565) ( 0.15, 2.34, 0.14)
185: bond (-151.842, -12.958, -56.391) (-151.822, -12.939, -56.372) ( 0.01, 0.14, 0.03)
185: angle (120.348, 37.858, 32.910) (120.361, 37.868, 32.920) ( 0.01, 0.03, 0.03)
185: torsion ( -1.948, 4.264, 6.229) ( -1.949, 4.263, 6.228) ( 0.03, 0.01, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 11.501, -27.918, -3.341) ( 11.501, -27.917, -3.341) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 12 (-34.430, 10.516, 70.214) (-34.397, 10.554, 70.245) ( 0.10, 0.36, 0.04)
185: bond (-90.912, 117.802, 125.753) (-90.893, 117.824, 125.773) ( 0.02, 0.02, 0.02)
185: angle ( 31.272, -134.270, -78.723) ( 31.285, -134.256, -78.712) ( 0.04, 0.01, 0.01)
185: torsion ( 10.256, 30.515, 9.567) ( 10.257, 30.516, 9.568) ( 0.00, 0.00, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 14.953, -3.531, 13.616) ( 14.954, -3.530, 13.617) ( 0.00, 0.02, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 13 ( 1.059, 33.761, -43.609) ( 1.093, 33.795, -43.577) ( 3.21, 0.10, 0.07)
185: bond (132.862, -184.020, -37.633) (132.882, -184.000, -37.613) ( 0.02, 0.01, 0.05)
185: angle (-133.412, 190.940, 17.812) (-133.399, 190.953, 17.823) ( 0.01, 0.01, 0.06)
185: torsion ( -3.930, 23.835, -14.652) ( -3.929, 23.837, -14.651) ( 0.02, 0.01, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 5.539, 3.005, -9.136) ( 5.539, 3.005, -9.136) ( 0.01, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 14 ( -9.168, -5.874, -3.147) ( -9.136, -5.841, -3.117) ( 0.35, 0.56, 0.96)
185: bond (-159.132, 160.549, -91.198) (-159.112, 160.569, -91.179) ( 0.01, 0.01, 0.02)
185: angle (137.891, -183.388, 64.718) (137.902, -183.377, 64.727) ( 0.01, 0.01, 0.01)
185: torsion ( 6.365, 0.090, 14.498) ( 6.366, 0.091, 14.500) ( 0.01, 0.01, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 5.708, 16.876, 8.835) ( 5.708, 16.877, 8.835) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 15 (-22.747, -7.527, -2.453) (-22.715, -7.494, -2.424) ( 0.14, 0.44, 1.22)
185: bond ( 76.533, -190.531, 43.415) ( 76.553, -190.512, 43.434) ( 0.03, 0.01, 0.04)
185: angle (-103.016, 195.873, -65.251) (-103.005, 195.885, -65.243) ( 0.01, 0.01, 0.01)
185: torsion ( -9.947, 8.312, -0.300) ( -9.946, 8.313, -0.297) ( 0.01, 0.01, 0.06)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 13.682, -21.181, 19.682) ( 13.683, -21.180, 19.683) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 16 ( -8.745, 0.117, 51.246) ( -8.712, 0.149, 51.276) ( 0.37, 0.37, 0.06)
185: bond (-75.225, 151.138, -61.792) (-75.205, 151.157, -61.773) ( 0.03, 0.01, 0.03)
185: angle ( 62.075, -144.854, 68.861) ( 62.087, -144.843, 68.870) ( 0.02, 0.01, 0.01)
185: torsion ( 7.495, -5.083, 45.088) ( 7.495, -5.082, 45.090) ( 0.00, 0.02, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -3.090, -1.084, -0.911) ( -3.090, -1.084, -0.911) ( 0.01, 0.04, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 17 ( 25.523, 1.799, -0.167) ( 25.556, 1.834, -0.136) ( 0.13, 1.97, 0.52)
185: bond (-18.136, -82.738, 108.231) (-18.117, -82.716, 108.249) ( 0.11, 0.03, 0.02)
185: angle ( 17.917, 69.072, -92.513) ( 17.930, 69.084, -92.502) ( 0.07, 0.02, 0.01)
185: torsion ( 17.104, 12.259, -16.637) ( 17.105, 12.260, -16.635) ( 0.01, 0.01, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 8.639, 3.206, 0.752) ( 8.639, 3.206, 0.752) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 18 ( -1.860, -10.840, 31.164) ( -1.831, -10.812, 31.192) ( 1.59, 0.26, 0.09)
185: bond ( 59.323, -67.341, -22.835) ( 59.341, -67.322, -22.816) ( 0.03, 0.03, 0.08)
185: angle (-73.315, 25.387, 34.174) (-73.305, 25.396, 34.183) ( 0.01, 0.03, 0.03)
185: torsion ( 17.309, 4.534, 25.099) ( 17.310, 4.534, 25.101) ( 0.00, 0.01, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -5.178, 26.580, -5.275) ( -5.177, 26.580, -5.275) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 19 (-12.415, -17.062, -31.821) (-12.385, -17.032, -31.792) ( 0.24, 0.17, 0.09)
185: bond (-106.875, -6.292, -41.131) (-106.856, -6.274, -41.113) ( 0.02, 0.29, 0.04)
185: angle ( 56.550, -8.060, 40.383) ( 56.559, -8.051, 40.392) ( 0.02, 0.12, 0.02)
185: torsion ( 10.529, -5.637, -24.337) ( 10.530, -5.635, -24.336) ( 0.00, 0.02, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 27.381, 2.927, -6.735) ( 27.381, 2.928, -6.735) ( 0.00, 0.02, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 20 (-21.251, 7.931, 21.259) (-21.222, 7.962, 21.288) ( 0.14, 0.38, 0.14)
185: bond ( 23.687, -49.666, 112.171) ( 23.705, -49.648, 112.191) ( 0.08, 0.04, 0.02)
185: angle ( 5.209, 34.652, -63.076) ( 5.219, 34.662, -63.067) ( 0.18, 0.03, 0.01)
185: torsion (-21.776, -6.463, 0.221) (-21.775, -6.461, 0.222) ( 0.01, 0.02, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw (-28.372, 29.408, -28.058) (-28.371, 29.410, -28.058) ( 0.00, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 21 ( 24.080, -69.418, -20.760) ( 24.120, -69.382, -20.722) ( 0.16, 0.05, 0.18)
185: bond (135.254, -12.790, -16.925) (135.277, -12.771, -16.904) ( 0.02, 0.15, 0.12)
185: angle (-108.854, -51.139, -21.709) (-108.838, -51.125, -21.694) ( 0.01, 0.03, 0.07)
185: torsion (-15.523, -14.689, 20.072) (-15.522, -14.687, 20.073) ( 0.01, 0.02, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 13.203, 9.200, -2.198) ( 13.203, 9.201, -2.198) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 22 ( 5.068, -3.362, 12.702) ( 5.098, -3.332, 12.731) ( 0.59, 0.88, 0.24)
185: bond ( 36.092, -60.119, -133.482) ( 36.109, -60.101, -133.463) ( 0.05, 0.03, 0.01)
185: angle (-21.003, 23.373, 98.749) (-20.993, 23.382, 98.758) ( 0.05, 0.04, 0.01)
185: torsion ( 4.464, -11.648, 6.174) ( 4.466, -11.646, 6.175) ( 0.03, 0.01, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw (-14.485, 45.031, 41.261) (-14.484, 45.032, 41.261) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 23 ( -1.075, 35.661, -27.232) ( -1.043, 35.694, -27.200) ( 3.02, 0.09, 0.12)
185: bond (-59.491, -98.316, 109.543) (-59.471, -98.297, 109.562) ( 0.03, 0.02, 0.02)
185: angle ( 78.747, 50.708, -103.048) ( 78.758, 50.719, -103.037) ( 0.01, 0.02, 0.01)
185: torsion ( -2.005, 47.425, -9.989) ( -2.004, 47.427, -9.987) ( 0.04, 0.00, 0.02)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw (-18.327, 35.843, -23.738) (-18.326, 35.844, -23.737) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 24 (-21.460, 28.710, 24.501) (-21.427, 28.742, 24.531) ( 0.16, 0.11, 0.13)
185: bond (149.796, -96.925, -10.303) (149.815, -96.904, -10.285) ( 0.01, 0.02, 0.18)
185: angle (-115.617, 81.993, 71.317) (-115.605, 82.004, 71.327) ( 0.01, 0.01, 0.01)
185: torsion (-28.846, 17.622, 6.086) (-28.845, 17.623, 6.089) ( 0.00, 0.01, 0.04)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw (-26.793, 26.019, -42.600) (-26.792, 26.020, -42.599) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 25 ( 4.159, -42.273, -21.119) ( 4.195, -42.234, -21.085) ( 0.87, 0.09, 0.16)
185: bond (-129.458, -4.452, 152.042) (-129.438, -4.431, 152.061) ( 0.02, 0.47, 0.01)
185: angle (127.747, -66.671, -101.924) (127.761, -66.657, -101.913) ( 0.01, 0.02, 0.01)
185: torsion ( 15.740, -13.912, -52.855) ( 15.741, -13.910, -52.852) ( 0.01, 0.01, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -9.870, 42.763, -18.381) ( -9.869, 42.764, -18.381) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 26 ( 54.252, 2.864, 38.220) ( 54.289, 2.927, 38.404) ( 0.07, 2.20, 0.48)
185: bond (116.744, 8.696, -58.261) (116.765, 8.717, -58.240) ( 0.02, 0.24, 0.04)
185: angle (-44.442, -21.743, 72.828) (-44.426, -21.729, 72.841) ( 0.04, 0.07, 0.02)
185: torsion ( -9.082, -1.376, 27.007) ( -9.081, -1.373, 27.010) ( 0.01, 0.19, 0.01)
185: oop ( 0.010, -0.147, -0.875) ( 0.007, -0.123, -0.729) ( 0.00, 0.36, 12.86)
185: vdw ( -8.978, 17.434, -2.478) ( -8.977, 17.435, -2.478) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 27 ( -4.690, -0.608, -12.611) ( -4.661, -0.578, -12.582) ( 0.63, 1.82, 0.24)
185: bond ( 38.557, -66.637, -124.644) ( 38.575, -66.619, -124.625) ( 0.05, 0.03, 0.02)
185: angle (-16.684, 68.990, 73.148) (-16.674, 69.000, 73.157) ( 0.06, 0.01, 0.01)
185: torsion (-18.479, -14.465, 0.974) (-18.478, -14.463, 0.974) ( 0.01, 0.01, 0.04)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -8.085, 11.503, 37.911) ( -8.084, 11.504, 37.911) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 28 (141.957, 62.584, 24.275) (141.982, 62.594, 24.302) ( 0.02, 0.02, 0.11)
185: bond (187.677, 96.952, 6.946) (187.700, 96.958, 6.963) ( 0.01, 0.01, 0.25)
185: angle (-29.664, 0.677, 50.012) (-29.662, 0.680, 50.021) ( 0.01, 0.21, 0.02)
185: torsion ( -0.245, -22.328, -25.408) ( -0.245, -22.328, -25.407) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw (-15.811, -12.717, -7.275) (-15.810, -12.717, -7.275) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 29 ( 44.583, -7.909, -27.026) ( 44.587, -7.903, -27.014) ( 0.01, 0.08, 0.04)
185: bond ( 3.150, -7.872, -16.573) ( 3.150, -7.869, -16.562) ( 0.01, 0.03, 0.07)
185: angle ( -2.086, -9.527, 4.128) ( -2.083, -9.524, 4.129) ( 0.15, 0.03, 0.02)
185: torsion ( 36.936, 6.164, 4.096) ( 36.937, 6.164, 4.096) ( 0.00, 0.01, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 6.582, 3.325, -18.678) ( 6.583, 3.326, -18.677) ( 0.01, 0.02, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 30 (-15.966, 20.151, 24.480) (-15.961, 20.156, 24.493) ( 0.03, 0.03, 0.05)
185: bond ( -7.259, 10.575, 35.044) ( -7.259, 10.576, 35.056) ( 0.00, 0.01, 0.03)
185: angle ( -6.563, 7.386, -3.588) ( -6.559, 7.389, -3.587) ( 0.05, 0.04, 0.01)
185: torsion (-23.887, 13.197, -8.927) (-23.886, 13.198, -8.927) ( 0.00, 0.01, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 21.742, -11.007, 1.952) ( 21.743, -11.006, 1.952) ( 0.01, 0.01, 0.01)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 31 ( 28.424, 7.133, -42.440) ( 28.429, 7.138, -42.428) ( 0.02, 0.08, 0.03)
185: bond ( 3.220, -5.723, -17.457) ( 3.220, -5.722, -17.445) ( 0.01, 0.02, 0.07)
185: angle ( -2.774, 10.732, -4.033) ( -2.771, 10.735, -4.032) ( 0.12, 0.03, 0.01)
185: torsion ( 22.776, 30.753, -5.883) ( 22.777, 30.754, -5.883) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 5.202, -28.629, -15.067) ( 5.203, -28.628, -15.067) ( 0.02, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 32 ( 94.571, 22.195, -55.139) ( 94.577, 22.200, -55.127) ( 0.01, 0.02, 0.02)
185: bond ( 6.823, -15.057, -30.941) ( 6.824, -15.054, -30.931) ( 0.01, 0.02, 0.03)
185: angle ( 14.968, 11.099, -2.101) ( 14.971, 11.102, -2.101) ( 0.02, 0.03, 0.03)
185: torsion ( 41.437, 24.281, -2.676) ( 41.437, 24.281, -2.676) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 31.343, 1.871, -19.420) ( 31.344, 1.872, -19.420) ( 0.00, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 33 (-25.643, 6.133, -28.436) (-25.635, 6.137, -28.427) ( 0.03, 0.06, 0.03)
185: bond (-20.780, 4.981, -23.834) (-20.774, 4.982, -23.826) ( 0.03, 0.00, 0.03)
185: angle ( 17.263, -7.511, -16.624) ( 17.264, -7.508, -16.622) ( 0.01, 0.04, 0.01)
185: torsion (-14.457, 3.681, 13.374) (-14.456, 3.681, 13.374) ( 0.00, 0.01, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -7.669, 4.981, -1.353) ( -7.669, 4.982, -1.352) ( 0.00, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 34 ( 21.404, 9.267, 51.371) ( 21.409, 9.272, 51.382) ( 0.03, 0.06, 0.02)
185: bond (-15.107, 13.559, 27.613) (-15.105, 13.561, 27.622) ( 0.02, 0.02, 0.03)
185: angle ( 27.787, -5.154, 17.724) ( 27.789, -5.151, 17.725) ( 0.01, 0.05, 0.01)
185: torsion ( 30.926, -5.029, 19.380) ( 30.927, -5.029, 19.381) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw (-22.202, 5.891, -13.347) (-22.202, 5.891, -13.346) ( 0.00, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 35 ( 16.406, -38.434, -25.285) ( 16.411, -38.430, -25.273) ( 0.03, 0.01, 0.05)
185: bond ( 9.915, -9.714, -27.660) ( 9.916, -9.713, -27.649) ( 0.01, 0.01, 0.04)
185: angle ( 12.153, -6.961, 6.804) ( 12.156, -6.959, 6.804) ( 0.02, 0.03, 0.01)
185: torsion ( 0.506, -26.055, 9.335) ( 0.506, -26.055, 9.335) ( 0.01, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -6.167, 4.296, -13.763) ( -6.166, 4.297, -13.763) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 36 ( -0.427, 41.149, -10.757) ( -0.423, 41.163, -10.754) ( 0.18, 0.03, 0.03)
185: bond ( -6.965, 35.011, -3.353) ( -6.964, 35.024, -3.353) ( 0.01, 0.04, 0.00)
185: angle ( 10.464, 3.532, 15.148) ( 10.467, 3.532, 15.151) ( 0.03, 0.01, 0.02)
185: torsion ( 7.604, 0.364, -11.995) ( 7.604, 0.364, -11.994) ( 0.00, 0.00, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw (-11.531, 2.243, -10.558) (-11.530, 2.243, -10.558) ( 0.00, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 37 ( -8.832, 62.541, 30.027) ( -8.828, 62.544, 30.039) ( 0.05, 0.00, 0.04)
185: bond (-10.934, 3.951, 30.250) (-10.933, 3.951, 30.262) ( 0.01, 0.00, 0.04)
185: angle ( -6.824, 19.150, -4.966) ( -6.821, 19.152, -4.965) ( 0.04, 0.01, 0.01)
185: torsion ( -0.136, 45.168, -5.947) ( -0.136, 45.168, -5.947) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 9.062, -5.728, 10.689) ( 9.063, -5.727, 10.689) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 38 ( 3.940, -39.525, 28.389) ( 3.944, -39.511, 28.392) ( 0.12, 0.03, 0.01)
185: bond ( 5.472, -27.716, -2.162) ( 5.472, -27.702, -2.162) ( 0.01, 0.05, 0.00)
185: angle ( 28.211, 6.634, -13.586) ( 28.215, 6.634, -13.584) ( 0.01, 0.00, 0.02)
185: torsion (-11.974, -5.473, 39.824) (-11.973, -5.473, 39.824) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw (-17.770, -12.970, 4.314) (-17.769, -12.970, 4.314) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 39 (-11.360, 9.849, -23.675) (-11.361, 9.882, -23.568) ( 0.01, 0.33, 0.45)
185: bond ( -1.097, 20.505, -3.627) ( -1.097, 20.519, -3.627) ( 0.01, 0.07, 0.01)
185: angle (-28.664, -1.892, -2.033) (-28.661, -1.892, -2.033) ( 0.01, 0.00, 0.00)
185: torsion ( 2.012, -3.156, -18.466) ( 2.012, -3.156, -18.462) ( 0.00, 0.00, 0.02)
185: oop ( 0.044, -0.132, -0.759) ( 0.038, -0.114, -0.657) ( 0.02, 0.23, 7.78)
185: vdw ( 16.346, -5.476, 1.211) ( 16.347, -5.476, 1.211) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 40 ( 36.308, 6.034, 29.955) ( 36.314, 6.038, 29.964) ( 0.02, 0.07, 0.03)
185: bond ( 18.767, -10.397, 28.481) ( 18.771, -10.396, 28.490) ( 0.02, 0.01, 0.03)
185: angle ( -1.700, 6.406, 3.457) ( -1.698, 6.409, 3.458) ( 0.11, 0.05, 0.02)
185: torsion ( 16.501, 18.716, -4.044) ( 16.502, 18.716, -4.043) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 2.739, -8.691, 2.060) ( 2.739, -8.691, 2.060) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 41 ( -3.055, -21.255, -46.663) ( -3.049, -21.250, -46.653) ( 0.18, 0.02, 0.02)
185: bond ( 18.481, -11.472, -29.819) ( 18.484, -11.471, -29.810) ( 0.02, 0.01, 0.03)
185: angle ( 2.922, 21.454, -6.444) ( 2.924, 21.456, -6.443) ( 0.07, 0.01, 0.01)
185: torsion (-22.485, -13.659, -8.686) (-22.484, -13.659, -8.686) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -1.973, -17.577, -1.714) ( -1.973, -17.577, -1.714) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 42 (-17.819, 36.412, 43.503) (-17.816, 36.415, 43.517) ( 0.02, 0.01, 0.03)
185: bond ( -7.195, -1.910, 37.298) ( -7.195, -1.910, 37.312) ( 0.00, 0.01, 0.04)
185: angle (-15.370, 18.468, -2.018) (-15.367, 18.471, -2.018) ( 0.02, 0.01, 0.00)
185: torsion ( -1.188, 41.884, 1.915) ( -1.188, 41.884, 1.915) ( 0.03, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 5.934, -22.031, 6.308) ( 5.934, -22.030, 6.308) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 43 ( 4.327, -52.811, 8.132) ( 4.332, -52.800, 8.135) ( 0.11, 0.02, 0.03)
185: bond ( 15.124, -34.548, -10.635) ( 15.126, -34.538, -10.634) ( 0.01, 0.03, 0.01)
185: angle ( 2.229, 8.850, -25.573) ( 2.232, 8.850, -25.570) ( 0.11, 0.01, 0.01)
185: torsion (-14.616, -17.750, 36.861) (-14.616, -17.750, 36.861) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 1.589, -9.362, 7.479) ( 1.590, -9.362, 7.479) ( 0.02, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 44 (-18.443, 12.453, 56.330) (-18.440, 12.458, 56.341) ( 0.02, 0.04, 0.02)
185: bond ( 14.507, 17.400, 38.285) ( 14.508, 17.402, 38.296) ( 0.01, 0.01, 0.03)
185: angle (-18.110, 22.092, -3.181) (-18.108, 22.095, -3.180) ( 0.01, 0.01, 0.02)
185: torsion (-21.422, -19.062, 16.778) (-21.422, -19.062, 16.778) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 6.582, -7.977, 4.447) ( 6.582, -7.977, 4.447) ( 0.00, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 45 ( 50.114, 12.768, -16.909) ( 50.124, 12.772, -16.904) ( 0.02, 0.03, 0.03)
185: bond ( 28.379, -12.263, -17.863) ( 28.388, -12.261, -17.859) ( 0.03, 0.01, 0.02)
185: angle ( -7.540, -4.218, -9.092) ( -7.539, -4.216, -9.090) ( 0.01, 0.06, 0.02)
185: torsion ( 15.446, 29.140, 4.546) ( 15.446, 29.140, 4.545) ( 0.00, 0.00, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 13.829, 0.108, 5.500) ( 13.830, 0.108, 5.500) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 46 ( 17.258, -74.872, -16.201) ( 17.261, -74.865, -16.188) ( 0.02, 0.01, 0.08)
185: bond ( 2.525, -6.603, -19.217) ( 2.525, -6.602, -19.205) ( 0.00, 0.02, 0.06)
185: angle ( -4.537, 11.154, -4.432) ( -4.534, 11.157, -4.431) ( 0.07, 0.03, 0.01)
185: torsion ( 6.819, -47.163, 17.109) ( 6.819, -47.162, 17.108) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 12.449, -32.261, -9.660) ( 12.450, -32.259, -9.660) ( 0.01, 0.01, 0.00)
183: 1 ( -2.053, 0.415, -0.337) ( -2.105, 0.368, -0.075) ( 2.53, 1.96, 8.81)
183: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02)
183: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01)
183: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00)
183: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03)
183: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87)
183: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00)
183: electro ( 0.486, 0.087, 0.038) ( 0.486, 0.087, 0.038) ( 0.00, 0.00, 0.00)
183: 2 ( 0.088, 0.178, 0.659) ( 0.225, 0.295, 0.137) ( 1.20, 2.08, 34.38)
183: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04)
183: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00)
183: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00)
183: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03)
183: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36)
183: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00)
183: electro ( 0.052, -0.254, -0.057) ( 0.052, -0.254, -0.057) ( 0.00, 0.00, 0.00)
183: 3 ( 0.944, 1.074, 0.464) ( 0.859, 1.006, 0.824) ( 8.03, 6.34, 16.68)
183: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02)
183: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02)
183: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00)
183: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05)
183: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96)
183: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00)
183: electro ( -0.569, 0.038, -0.166) ( -0.569, 0.038, -0.166) ( 0.00, 0.00, 0.00)
183: 4 ( 0.427, -1.622, -0.238) ( 0.436, -1.613, -0.247) ( 0.36, 0.57, 0.21)
183: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03)
183: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02)
183: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00)
183: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07)
183: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09)
183: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00)
183: electro ( 0.349, 0.071, -0.029) ( 0.349, 0.071, -0.029) ( 0.00, 0.00, 0.00)
183: 5 ( -6.203, 2.397, 1.174) ( -6.193, 2.403, 1.165) ( 0.15, 0.28, 0.83)
183: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01)
183: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00)
183: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01)
183: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04)
183: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09)
183: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00)
183: electro ( -0.343, 0.567, -0.136) ( -0.343, 0.567, -0.136) ( 0.00, 0.00, 0.00)
183: 6 ( 1.625, -1.131, -0.206) ( 1.645, -1.109, -0.266) ( 1.28, 1.91, 1.23)
183: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03)
183: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02)
183: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 47 ( -2.346, 17.106, 26.971) ( -2.338, 17.112, 26.979) ( 0.34, 0.04, 0.03)
185: bond (-24.673, 23.429, 25.665) (-24.669, 23.434, 25.670) ( 0.02, 0.02, 0.02)
185: angle (-11.688, -14.038, 1.582) (-11.686, -14.036, 1.584) ( 0.02, 0.02, 0.12)
185: torsion ( 5.673, -11.971, 16.379) ( 5.673, -11.971, 16.379) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 28.343, 19.686, -16.655) ( 28.344, 19.686, -16.654) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 48 ( 3.916, -11.977, -70.615) ( 3.923, -11.969, -70.610) ( 0.19, 0.06, 0.01)
185: bond ( 23.281, -24.777, -18.786) ( 23.286, -24.772, -18.783) ( 0.02, 0.02, 0.02)
185: angle ( -3.238, 3.945, -9.218) ( -3.236, 3.946, -9.216) ( 0.06, 0.04, 0.02)
185: torsion (-16.522, 17.754, -43.899) (-16.523, 17.754, -43.899) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 0.395, -8.898, 1.288) ( 0.396, -8.898, 1.288) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 49 ( 32.071, -33.304, 25.059) ( 32.075, -33.300, 25.072) ( 0.01, 0.01, 0.05)
185: bond ( 1.999, -6.832, 29.850) ( 1.998, -6.831, 29.863) ( 0.00, 0.01, 0.04)
185: angle ( -7.301, -5.703, -0.816) ( -7.298, -5.700, -0.815) ( 0.04, 0.05, 0.01)
185: torsion ( 29.488, -23.263, -7.295) ( 29.488, -23.262, -7.295) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 7.885, 2.492, 3.320) ( 7.886, 2.493, 3.320) ( 0.00, 0.02, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 50 (-42.456, 36.563, 2.121) (-42.451, 36.570, 2.129) ( 0.01, 0.02, 0.40)
185: bond (-12.892, 19.154, 24.179) (-12.890, 19.158, 24.186) ( 0.01, 0.02, 0.03)
185: angle ( 2.102, -1.369, 2.203) ( 2.104, -1.367, 2.204) ( 0.12, 0.14, 0.05)
185: torsion (-23.627, 17.730, -26.636) (-23.626, 17.730, -26.636) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -8.039, 1.048, 2.375) ( -8.039, 1.049, 2.375) ( 0.00, 0.04, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 51 ( 52.952, -9.860, -46.709) ( 52.958, -9.855, -46.698) ( 0.01, 0.05, 0.02)
185: bond (-15.220, 19.983, -45.230) (-15.219, 19.985, -45.219) ( 0.01, 0.01, 0.02)
185: angle (-20.705, -20.061, -1.898) (-20.702, -20.058, -1.898) ( 0.01, 0.01, 0.03)
185: torsion ( 29.317, -32.429, -24.199) ( 29.317, -32.428, -24.198) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 59.560, 22.646, 24.617) ( 59.562, 22.646, 24.618) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 52 (-30.119, 0.338, 61.014) (-30.115, 0.342, 61.026) ( 0.01, 0.13, 0.02)
185: bond ( 12.586, -9.382, 34.918) ( 12.587, -9.382, 34.929) ( 0.01, 0.01, 0.03)
185: angle ( -6.602, 16.545, 6.822) ( -6.600, 16.547, 6.823) ( 0.04, 0.01, 0.01)
185: torsion (-29.059, 7.019, 12.357) (-29.059, 7.019, 12.357) ( 0.00, 0.01, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -7.043, -13.843, 6.917) ( -7.043, -13.842, 6.917) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 53 ( 33.764, -28.975, -6.678) ( 33.769, -28.966, -6.671) ( 0.02, 0.03, 0.11)
185: bond ( 10.870, -19.294, -17.724) ( 10.872, -19.288, -17.719) ( 0.02, 0.03, 0.03)
185: angle (-11.286, -8.512, 2.339) (-11.283, -8.510, 2.340) ( 0.02, 0.02, 0.06)
185: torsion ( 26.667, 8.579, 7.023) ( 26.667, 8.580, 7.023) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 7.513, -9.748, 1.685) ( 7.513, -9.748, 1.685) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 54 (-47.852, -9.022, -44.500) (-47.849, -9.018, -44.486) ( 0.01, 0.05, 0.03)
185: bond ( 2.526, -0.643, -28.750) ( 2.526, -0.643, -28.736) ( 0.00, 0.01, 0.05)
185: angle ( -0.268, -2.711, 0.037) ( -0.265, -2.707, 0.037) ( 0.08, 0.13, 0.00)
185: torsion (-50.211, -9.373, -4.203) (-50.210, -9.372, -4.203) ( 0.00, 0.01, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 0.100, 3.705, -11.584) ( 0.101, 3.705, -11.584) ( 0.00, 0.02, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 55 (-38.239, -5.705, -32.015) (-38.226, -5.702, -32.012) ( 0.03, 0.06, 0.01)
185: bond (-46.113, -4.032, -13.586) (-46.100, -4.032, -13.585) ( 0.03, 0.00, 0.01)
185: angle ( 3.509, -32.715, -2.200) ( 3.509, -32.712, -2.198) ( 0.00, 0.01, 0.09)
185: torsion ( 3.705, 6.365, -14.463) ( 3.705, 6.365, -14.463) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 0.660, 24.677, -1.765) ( 0.660, 24.678, -1.765) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 56 (-20.074, -19.534, 52.018) (-20.072, -19.531, 52.032) ( 0.01, 0.02, 0.03)
185: bond ( 1.302, 8.678, 40.215) ( 1.302, 8.678, 40.229) ( 0.01, 0.01, 0.03)
185: angle ( 9.027, -24.582, 5.010) ( 9.029, -24.580, 5.010) ( 0.02, 0.01, 0.00)
185: torsion (-17.002, -12.013, 3.142) (-17.002, -12.013, 3.142) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw (-13.401, 8.383, 3.651) (-13.401, 8.383, 3.651) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 57 ( 26.460, 29.842, -4.295) ( 26.464, 29.852, -4.290) ( 0.02, 0.03, 0.12)
185: bond ( 11.126, 23.554, -14.467) ( 11.128, 23.563, -14.464) ( 0.02, 0.04, 0.02)
185: angle ( 12.472, -8.642, -4.482) ( 12.474, -8.641, -4.480) ( 0.02, 0.01, 0.04)
185: torsion ( 11.289, 3.498, 14.382) ( 11.289, 3.498, 14.382) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -8.427, 11.433, 0.272) ( -8.427, 11.433, 0.272) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 58 ( 17.909, -40.158, -26.723) ( 17.915, -40.148, -26.721) ( 0.04, 0.02, 0.01)
185: bond ( 25.086, -34.130, -7.983) ( 25.091, -34.121, -7.983) ( 0.02, 0.03, 0.00)
185: angle (-20.491, -12.612, -10.496) (-20.489, -12.611, -10.494) ( 0.01, 0.01, 0.02)
185: torsion ( 3.136, 4.478, -9.283) ( 3.136, 4.478, -9.283) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 10.178, 2.107, 1.039) ( 10.178, 2.107, 1.039) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 59 ( 7.352, 34.910, -17.396) ( 7.357, 34.920, -17.391) ( 0.07, 0.03, 0.02)
185: bond ( 14.463, 26.266, -13.205) ( 14.466, 26.275, -13.203) ( 0.02, 0.03, 0.02)
185: angle (-16.868, 2.403, -13.698) (-16.866, 2.403, -13.696) ( 0.01, 0.03, 0.01)
185: torsion ( -3.902, 6.026, 7.716) ( -3.902, 6.026, 7.716) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 13.658, 0.216, 1.791) ( 13.659, 0.216, 1.791) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 60 ( -8.554, -15.355, 43.314) ( -8.551, -15.353, 43.328) ( 0.03, 0.02, 0.03)
185: bond ( -0.868, 5.060, 34.888) ( -0.869, 5.060, 34.902) ( 0.01, 0.00, 0.04)
185: angle (-22.600, -6.248, 0.343) (-22.597, -6.246, 0.343) ( 0.01, 0.03, 0.00)
185: torsion ( 0.908, -12.282, 1.803) ( 0.908, -12.281, 1.803) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 14.006, -1.886, 6.280) ( 14.007, -1.886, 6.280) ( 0.00, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 61 (-51.991, 5.602, -4.126) (-51.979, 5.605, -4.121) ( 0.02, 0.06, 0.10)
185: bond (-42.778, -10.304, -17.569) (-42.767, -10.304, -17.567) ( 0.03, 0.00, 0.01)
185: angle ( -4.630, -20.181, 23.103) ( -4.629, -20.179, 23.105) ( 0.01, 0.01, 0.01)
185: torsion ( -7.164, 17.092, 7.415) ( -7.164, 17.092, 7.415) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 2.580, 18.995, -17.074) ( 2.580, 18.996, -17.074) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 62 (-21.495, 33.412, -10.092) (-21.491, 33.426, -10.089) ( 0.02, 0.04, 0.03)
185: bond ( 3.985, 46.253, -1.556) ( 3.985, 46.266, -1.556) ( 0.00, 0.03, 0.01)
185: angle ( 13.192, -0.148, 29.385) ( 13.194, -0.148, 29.388) ( 0.01, 0.00, 0.01)
185: torsion ( 21.003, -1.921, -3.329) ( 21.003, -1.921, -3.329) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw (-59.674, -10.772, -34.592) (-59.672, -10.772, -34.591) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 63 ( 16.626, -30.317, -28.851) ( 16.633, -30.313, -28.844) ( 0.05, 0.01, 0.02)
185: bond ( 23.941, -13.747, -21.268) ( 23.948, -13.745, -21.263) ( 0.03, 0.01, 0.02)
185: angle ( 6.188, -6.431, 11.125) ( 6.189, -6.429, 11.127) ( 0.02, 0.03, 0.01)
185: torsion (-12.366, -15.028, -4.213) (-12.366, -15.027, -4.213) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -1.138, 4.889, -14.495) ( -1.138, 4.889, -14.495) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 64 (-22.104, -23.871, 24.818) (-22.091, -23.868, 24.822) ( 0.06, 0.01, 0.02)
185: bond (-40.965, -6.579, 9.892) (-40.953, -6.579, 9.892) ( 0.03, 0.00, 0.01)
185: angle ( -5.448, -19.724, -35.671) ( -5.448, -19.722, -35.669) ( 0.00, 0.01, 0.01)
185: torsion ( 4.240, -15.032, 7.554) ( 4.240, -15.031, 7.554) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 20.069, 17.464, 43.044) ( 20.070, 17.464, 43.045) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 65 ( 41.479, 2.856, 23.643) ( 41.485, 2.861, 23.652) ( 0.01, 0.17, 0.04)
185: bond ( 23.063, -17.194, 32.166) ( 23.067, -17.192, 32.174) ( 0.02, 0.01, 0.02)
185: angle ( 22.666, -18.218, -25.987) ( 22.668, -18.216, -25.986) ( 0.01, 0.01, 0.00)
185: torsion ( 12.123, 12.492, -2.017) ( 12.123, 12.492, -2.017) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw (-16.374, 25.776, 19.481) (-16.373, 25.777, 19.481) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 66 (-25.698, 36.326, -3.779) (-25.695, 36.340, -3.776) ( 0.01, 0.04, 0.08)
185: bond ( 6.331, 45.473, 1.240) ( 6.331, 45.487, 1.240) ( 0.00, 0.03, 0.02)
185: angle ( 15.181, -1.371, -27.218) ( 15.183, -1.371, -27.215) ( 0.01, 0.00, 0.01)
185: torsion (-14.786, 2.193, -4.961) (-14.786, 2.193, -4.961) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw (-32.424, -9.969, 27.160) (-32.423, -9.968, 27.160) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 67 ( 4.802, 42.782, -15.312) ( 4.806, 42.796, -15.309) ( 0.08, 0.03, 0.02)
185: bond ( -3.755, 36.643, -1.571) ( -3.755, 36.657, -1.571) ( 0.00, 0.04, 0.01)
185: angle ( 5.815, 1.377, 18.212) ( 5.818, 1.377, 18.214) ( 0.05, 0.00, 0.01)
185: torsion ( 4.474, -0.552, -23.574) ( 4.474, -0.552, -23.573) ( 0.01, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -1.731, 5.314, -8.379) ( -1.731, 5.314, -8.379) ( 0.02, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 68 ( 18.600, -41.214, -25.758) ( 18.605, -41.210, -25.746) ( 0.03, 0.01, 0.05)
185: bond ( 9.516, -9.512, -29.381) ( 9.517, -9.511, -29.370) ( 0.01, 0.01, 0.04)
185: angle ( 10.913, -9.288, 6.544) ( 10.916, -9.286, 6.544) ( 0.03, 0.02, 0.01)
185: torsion ( 3.658, -33.517, 12.039) ( 3.658, -33.516, 12.039) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -5.487, 11.103, -14.960) ( -5.487, 11.103, -14.960) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 69 ( 24.242, 10.836, 42.437) ( 24.248, 10.842, 42.448) ( 0.02, 0.06, 0.02)
185: bond (-19.615, 22.847, 35.171) (-19.613, 22.851, 35.179) ( 0.01, 0.01, 0.02)
185: angle ( 7.226, -17.693, 15.520) ( 7.229, -17.691, 15.521) ( 0.03, 0.01, 0.01)
185: torsion ( 38.219, -14.554, 30.761) ( 38.219, -14.554, 30.762) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -1.588, 20.236, -39.015) ( -1.586, 20.237, -39.014) ( 0.07, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 70 (-41.118, 22.843, -11.862) (-41.111, 22.847, -11.852) ( 0.02, 0.02, 0.08)
185: bond (-18.980, 5.841, -25.923) (-18.975, 5.841, -25.914) ( 0.02, 0.01, 0.03)
185: angle ( 2.186, -11.955, -4.297) ( 2.188, -11.952, -4.296) ( 0.08, 0.02, 0.02)
185: torsion (-23.335, 16.633, 20.836) (-23.334, 16.633, 20.836) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -0.990, 12.324, -2.478) ( -0.989, 12.325, -2.478) ( 0.05, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 71 (-22.526, -19.580, 14.759) (-22.514, -19.576, 14.763) ( 0.05, 0.02, 0.03)
185: bond (-32.343, -13.094, 11.917) (-32.332, -13.092, 11.919) ( 0.03, 0.01, 0.01)
185: angle ( -3.695, -21.026, -33.117) ( -3.694, -21.024, -33.115) ( 0.01, 0.01, 0.01)
185: torsion ( 2.069, -3.141, 2.162) ( 2.069, -3.141, 2.162) ( 0.01, 0.01, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 11.442, 17.681, 33.797) ( 11.443, 17.681, 33.797) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 72 ( 28.513, -2.885, 23.663) ( 28.521, -2.883, 23.672) ( 0.03, 0.10, 0.04)
185: bond ( 26.477, -7.603, 29.522) ( 26.483, -7.603, 29.530) ( 0.02, 0.00, 0.02)
185: angle ( 23.889, -8.494, -23.613) ( 23.890, -8.492, -23.612) ( 0.01, 0.02, 0.00)
185: torsion ( 3.479, 5.766, -1.636) ( 3.479, 5.767, -1.636) ( 0.00, 0.01, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw (-25.332, 7.445, 19.389) (-25.331, 7.445, 19.390) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 73 (-17.606, 34.717, -4.281) (-17.603, 34.731, -4.278) ( 0.02, 0.04, 0.08)
185: bond ( -4.935, 45.959, -3.462) ( -4.935, 45.973, -3.463) ( 0.00, 0.03, 0.00)
185: angle ( 15.380, -0.530, -28.957) ( 15.382, -0.530, -28.955) ( 0.01, 0.00, 0.01)
185: torsion ( -3.445, -0.437, -0.896) ( -3.445, -0.437, -0.896) ( 0.02, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw (-24.606, -10.275, 29.035) (-24.605, -10.275, 29.036) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 74 (-49.166, -29.527, -81.473) (-49.157, -29.524, -81.458) ( 0.02, 0.01, 0.02)
185: bond (-44.679, -30.815, -66.485) (-44.673, -30.812, -66.471) ( 0.01, 0.01, 0.02)
185: angle ( 32.405, 13.263, -27.929) ( 32.406, 13.263, -27.927) ( 0.01, 0.00, 0.01)
185: torsion ( 0.186, -0.363, 0.043) ( 0.186, -0.363, 0.043) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw (-37.078, -11.611, 12.897) (-37.076, -11.611, 12.897) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: ok 22 # gradients
185: ok 23 # energy
185:
185: V A L I D A T E G R A D I E N T S
185:
185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
185: ----------------------------------------------------------------------------------------
185: 1 (471.070, -527.809, 235.674) (471.068, -527.650, 235.807) ( 0.00, 0.03, 0.06)
185: bond (282.282, -338.460, 183.324) (282.308, -338.434, 183.329) ( 0.01, 0.01, 0.00)
185: angle (223.482, -162.837, 60.542) (223.499, -162.822, 60.544) ( 0.01, 0.01, 0.00)
185: torsion ( 6.514, -3.017, -7.176) ( 6.516, -3.014, -7.160) ( 0.02, 0.07, 0.23)
185: oop ( 0.299, -0.686, -0.777) ( 0.251, -0.571, -0.667) ( 1.43, 7.90, 8.55)
185: vdw (-41.507, -22.810, -0.239) (-41.506, -22.810, -0.239) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 2 (-37.678, 495.727, -93.390) (-37.527, 495.643, -93.793) ( 0.40, 0.02, 0.43)
185: bond (181.430, 258.233, -39.725) (181.458, 258.263, -39.721) ( 0.02, 0.01, 0.01)
185: angle (-176.405, 185.504, -106.176) (-176.388, 185.515, -106.173) ( 0.01, 0.01, 0.00)
185: torsion (-15.467, 17.518, 74.486) (-15.466, 17.520, 74.506) ( 0.01, 0.01, 0.03)
185: oop ( -0.647, 0.819, 2.707) ( -0.545, 0.691, 2.277) ( 6.61, 10.54, 15.86)
185: vdw (-26.588, 33.653, -24.682) (-26.586, 33.653, -24.682) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 3 (-70.571, 413.449, -6.654) (-70.580, 413.518, -6.036) ( 0.01, 0.02, 9.28)
185: bond ( 24.585, 49.198, 0.771) ( 24.613, 49.244, 0.772) ( 0.12, 0.09, 0.05)
185: angle (-71.834, 356.155, -23.113) (-71.810, 356.171, -23.113) ( 0.03, 0.00, 0.00)
185: torsion ( -9.725, 14.444, 21.224) ( -9.725, 14.444, 21.230) ( 0.00, 0.00, 0.03)
185: oop ( 0.353, -0.045, -3.367) ( 0.290, -0.039, -2.757) ( 2.19, 0.03, 18.12)
185: vdw (-13.950, -6.302, -2.168) (-13.949, -6.301, -2.168) ( 0.00, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 4 ( 67.296, 345.733, -116.832) ( 67.465, 345.534, -117.404) ( 0.25, 0.06, 0.49)
185: bond ( 20.962, 334.056, -140.328) ( 20.991, 334.095, -140.317) ( 0.14, 0.01, 0.01)
185: angle ( 51.638, 24.695, -7.235) ( 51.658, 24.709, -7.233) ( 0.04, 0.06, 0.04)
185: torsion ( -1.442, 10.041, 17.530) ( -1.441, 10.045, 17.545) ( 0.04, 0.04, 0.09)
185: oop ( -0.714, 1.530, 3.590) ( -0.594, 1.273, 2.990) ( 8.56, 16.80, 16.72)
185: vdw ( -3.149, -24.589, 9.611) ( -3.149, -24.588, 9.611) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 5 (-63.482, -7.984, -114.601) (-63.515, -7.856, -114.371) ( 0.05, 1.60, 0.20)
185: bond ( 1.526, 54.724, -23.955) ( 1.527, 54.752, -23.950) ( 0.02, 0.05, 0.02)
185: angle (-57.069, -2.678, -9.760) (-57.061, -2.678, -9.760) ( 0.02, 0.00, 0.00)
185: torsion ( 17.384, -39.452, -89.086) ( 17.384, -39.451, -89.083) ( 0.00, 0.00, 0.00)
185: oop ( 0.236, -0.536, -1.211) ( 0.194, -0.438, -0.990) ( 1.02, 5.24, 18.26)
185: vdw (-25.559, -20.041, 9.411) (-25.558, -20.041, 9.411) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 6 (-324.748, -239.216, 64.079) (-324.734, -239.089, 64.310) ( 0.00, 0.05, 0.36)
185: bond (-298.909, -143.325, 5.907) (-298.880, -143.297, 5.912) ( 0.01, 0.02, 0.09)
185: angle (-31.422, -42.662, 11.915) (-31.404, -42.647, 11.917) ( 0.06, 0.03, 0.02)
185: torsion ( -4.860, 10.627, 20.995) ( -4.860, 10.630, 21.019) ( 0.01, 0.02, 0.12)
185: oop ( 0.233, -0.526, -1.282) ( 0.197, -0.445, -1.083) ( 0.83, 4.26, 15.52)
185: vdw ( 10.211, -63.330, 26.545) ( 10.214, -63.330, 26.545) ( 0.03, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 7 (-237.204, 105.160, -7.206) (-237.068, 105.024, -7.751) ( 0.06, 0.13, 7.56)
185: bond (-276.789, 151.802, -85.378) (-276.753, 151.831, -85.372) ( 0.01, 0.02, 0.01)
185: angle ( 62.975, -107.332, 44.691) ( 62.994, -107.313, 44.693) ( 0.03, 0.02, 0.00)
185: torsion ( -8.959, 9.460, 46.715) ( -8.959, 9.463, 46.741) ( 0.00, 0.03, 0.06)
185: oop ( -0.441, 0.992, 3.150) ( -0.362, 0.805, 2.572) ( 3.48, 18.47, 18.37)
185: vdw (-13.990, 50.238, -16.384) (-13.988, 50.238, -16.384) ( 0.02, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 8 ( 12.867, 56.253, 18.035) ( 12.903, 56.306, 18.097) ( 0.28, 0.09, 0.34)
185: bond (-13.555, 39.305, -14.952) (-13.526, 39.328, -14.949) ( 0.21, 0.06, 0.02)
185: angle ( 3.621, 68.824, -22.507) ( 3.631, 68.838, -22.505) ( 0.29, 0.02, 0.01)
185: torsion ( -4.379, 10.462, 32.449) ( -4.379, 10.465, 32.470) ( 0.01, 0.02, 0.06)
185: oop ( 0.027, -0.075, -0.222) ( 0.023, -0.063, -0.185) ( 0.01, 0.09, 0.80)
185: vdw ( 27.152, -62.265, 23.266) ( 27.153, -62.263, 23.266) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 9 (193.905, -249.150, 113.403) (193.722, -248.655, 114.753) ( 0.09, 0.20, 1.19)
185: bond (187.582, -203.883, 60.781) (187.623, -203.848, 60.788) ( 0.02, 0.02, 0.01)
185: angle (-37.635, -20.082, 257.774) (-37.622, -20.065, 257.781) ( 0.04, 0.08, 0.00)
185: torsion ( 45.057, -48.667, -185.202) ( 45.058, -48.665, -185.184) ( 0.00, 0.00, 0.01)
185: oop ( 1.431, -2.502, -7.557) ( 1.193, -2.061, -6.238) (16.62, 17.62, 17.45)
185: vdw ( -2.531, 25.983, -12.393) ( -2.531, 25.984, -12.393) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 10 ( 13.498, 89.796, -22.035) ( 13.513, 89.914, -21.812) ( 0.11, 0.13, 1.01)
185: bond ( 14.795, -92.389, 33.934) ( 14.825, -92.367, 33.938) ( 0.20, 0.02, 0.01)
185: angle ( -4.599, 137.077, -47.403) ( -4.589, 137.093, -47.401) ( 0.21, 0.01, 0.00)
185: torsion ( -2.797, 6.187, 23.576) ( -2.796, 6.190, 23.595) ( 0.01, 0.05, 0.08)
185: oop ( 0.141, -0.424, -1.088) ( 0.116, -0.349, -0.891) ( 0.36, 3.18, 18.10)
185: vdw ( 5.957, 39.344, -31.053) ( 5.958, 39.346, -31.053) ( 0.02, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 11 (-264.108, -25.417, -102.288) (-263.234, -26.150, -98.666) ( 0.33, 2.89, 3.54)
185: bond (-109.904, -40.910, -2.486) (-109.872, -40.882, -2.482) ( 0.03, 0.07, 0.17)
185: angle (-195.311, 7.602, -92.894) (-195.293, 7.618, -92.891) ( 0.01, 0.22, 0.00)
185: torsion ( 9.228, -10.620, 14.738) ( 9.228, -10.617, 14.754) ( 0.01, 0.02, 0.11)
185: oop ( -2.539, 2.424, -11.214) ( -1.716, 1.642, -7.615) (32.39, 32.27, 32.09)
185: vdw ( 34.418, 16.088, -10.432) ( 34.419, 16.089, -10.432) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 12 (-10.655, -5.268, 33.617) (-10.638, -5.289, 33.534) ( 0.16, 0.39, 0.25)
185: bond ( -0.711, -13.338, 5.041) ( -0.711, -13.325, 5.043) ( 0.01, 0.10, 0.04)
185: angle (-13.750, 0.175, -1.474) (-13.746, 0.175, -1.474) ( 0.03, 0.00, 0.01)
185: torsion ( -5.404, 15.649, 40.584) ( -5.404, 15.650, 40.588) ( 0.00, 0.00, 0.01)
185: oop ( -0.079, 0.232, 0.602) ( -0.067, 0.198, 0.513) ( 0.09, 0.80, 5.37)
185: vdw ( 9.289, -7.986, -11.136) ( 9.290, -7.986, -11.136) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 13 ( 66.427, -38.297, 22.022) ( 66.501, -38.326, 21.831) ( 0.11, 0.08, 0.86)
185: bond (-74.778, 101.329, -42.944) (-74.750, 101.356, -42.940) ( 0.04, 0.03, 0.01)
185: angle (122.829, -85.985, 43.246) (122.846, -85.974, 43.248) ( 0.01, 0.01, 0.00)
185: torsion ( -0.391, -1.784, -5.935) ( -0.390, -1.782, -5.918) ( 0.01, 0.11, 0.29)
185: oop ( -0.156, 0.401, 1.216) ( -0.129, 0.331, 1.004) ( 0.42, 2.81, 17.45)
185: vdw ( 18.922, -52.258, 26.438) ( 18.925, -52.258, 26.438) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 14 ( 3.198, 9.195, -4.323) ( 3.204, 9.206, -4.326) ( 0.19, 0.12, 0.07)
185: bond ( 0.210, 14.965, -4.957) ( 0.211, 14.979, -4.956) ( 0.00, 0.09, 0.03)
185: angle (-14.465, -0.365, -1.719) (-14.461, -0.365, -1.719) ( 0.03, 0.00, 0.00)
185: torsion ( 0.130, -0.332, -1.002) ( 0.130, -0.332, -0.997) ( 0.00, 0.02, 0.45)
185: oop ( -0.007, 0.018, 0.053) ( -0.006, 0.015, 0.044) ( 0.00, 0.01, 0.05)
185: vdw ( 17.329, -5.091, 3.301) ( 17.330, -5.090, 3.301) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 15 ( 17.048, -54.468, 19.577) ( 17.058, -54.447, 19.617) ( 0.06, 0.04, 0.21)
185: bond ( 38.909, -24.186, 13.345) ( 38.921, -24.181, 13.346) ( 0.03, 0.02, 0.01)
185: angle ( 26.991, 38.282, -9.354) ( 26.993, 38.285, -9.354) ( 0.01, 0.01, 0.00)
185: torsion ( 1.051, -2.570, -7.725) ( 1.051, -2.570, -7.722) ( 0.01, 0.01, 0.04)
185: oop ( 0.031, -0.077, -0.230) ( 0.026, -0.065, -0.195) ( 0.02, 0.09, 0.82)
185: vdw (-49.934, -65.917, 23.541) (-49.933, -65.916, 23.542) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 16 (278.663, 5.967, 262.660) (278.204, 9.369, 253.668) ( 0.16, 57.02, 3.42)
185: bond (180.951, 70.243, 137.128) (180.987, 70.270, 137.138) ( 0.02, 0.04, 0.01)
185: angle ( 82.812, -42.011, 198.186) ( 82.825, -41.995, 198.196) ( 0.02, 0.04, 0.01)
185: torsion ( 18.286, -3.713, -101.874) ( 18.286, -3.712, -101.868) ( 0.00, 0.03, 0.01)
185: oop ( 1.318, -11.030, 27.670) ( 0.809, -7.673, 18.651) (38.58, 30.44, 32.59)
185: vdw ( -4.704, -7.522, 1.551) ( -4.704, -7.521, 1.551) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 17 ( 84.082, -105.411, -282.117) ( 84.177, -105.539, -282.518) ( 0.11, 0.12, 0.14)
185: bond (-11.281, -124.452, 87.022) (-11.271, -124.418, 87.044) ( 0.08, 0.03, 0.02)
185: angle (160.110, 8.205, -361.401) (160.118, 8.215, -361.388) ( 0.00, 0.11, 0.00)
185: torsion (-43.213, -25.781, 2.923) (-43.215, -25.781, 2.925) ( 0.01, 0.00, 0.06)
185: oop ( -0.470, 0.957, 2.442) ( -0.392, 0.785, 2.004) ( 3.68, 16.40, 17.91)
185: vdw (-21.064, 35.661, -13.103) (-21.063, 35.661, -13.103) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 18 (-42.175, -64.158, 24.966) (-42.160, -64.153, 24.962) ( 0.04, 0.01, 0.02)
185: bond ( 13.563, -8.815, 6.597) ( 13.572, -8.811, 6.599) ( 0.07, 0.04, 0.03)
185: angle (-45.163, -62.520, 9.406) (-45.161, -62.517, 9.406) ( 0.00, 0.00, 0.00)
185: torsion ( -4.924, 6.352, 18.603) ( -4.924, 6.352, 18.606) ( 0.01, 0.01, 0.02)
185: oop ( -0.021, 0.027, 0.078) ( -0.018, 0.023, 0.068) ( 0.01, 0.01, 0.08)
185: vdw ( -5.630, 0.799, -9.718) ( -5.629, 0.800, -9.718) ( 0.02, 0.10, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 19 ( 67.449, -41.898, -169.761) ( 67.635, -43.654, -167.348) ( 0.28, 4.19, 1.42)
185: bond ( 97.077, -132.695, -184.757) ( 97.096, -132.670, -184.735) ( 0.02, 0.02, 0.01)
185: angle ( 16.888, 31.742, -3.539) ( 16.903, 31.755, -3.528) ( 0.09, 0.04, 0.33)
185: torsion (-24.977, 16.521, -6.853) (-24.976, 16.522, -6.851) ( 0.01, 0.01, 0.03)
185: oop ( -0.353, 5.757, -7.625) ( -0.205, 3.961, -5.249) ( 5.25, 31.20, 31.17)
185: vdw (-21.185, 36.777, 33.015) (-21.184, 36.777, 33.015) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 20 (-42.589, 167.344, -55.096) (-43.025, 166.640, -51.907) ( 1.02, 0.42, 5.79)
185: bond (-111.773, 201.469, -32.121) (-111.748, 201.491, -32.102) ( 0.02, 0.01, 0.06)
185: angle ( 5.513, -26.008, -36.202) ( 5.527, -25.993, -36.190) ( 0.24, 0.06, 0.03)
185: torsion ( -0.714, -9.763, 60.169) ( -0.713, -9.761, 60.171) ( 0.06, 0.02, 0.00)
185: oop ( 1.667, 2.637, -9.518) ( 1.190, 1.892, -6.363) (28.60, 28.23, 33.15)
185: vdw ( 62.718, -0.991, -37.423) ( 62.719, -0.989, -37.423) ( 0.00, 0.21, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 21 (-33.512, 23.063, -3.966) (-33.501, 23.071, -3.963) ( 0.03, 0.03, 0.09)
185: bond (-31.077, 20.848, -2.732) (-31.067, 20.852, -2.732) ( 0.03, 0.02, 0.00)
185: angle (-15.774, -26.485, -22.772) (-15.773, -26.483, -22.770) ( 0.01, 0.01, 0.01)
185: torsion ( 2.488, 4.108, 3.058) ( 2.488, 4.108, 3.058) ( 0.00, 0.00, 0.02)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 10.851, 24.593, 18.480) ( 10.851, 24.594, 18.480) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 22 ( 10.571, -19.110, 36.550) ( 10.574, -19.105, 36.563) ( 0.03, 0.03, 0.04)
185: bond ( 2.555, -9.282, 29.641) ( 2.555, -9.281, 29.653) ( 0.00, 0.01, 0.04)
185: angle ( 9.571, -6.146, -2.748) ( 9.573, -6.143, -2.747) ( 0.03, 0.06, 0.01)
185: torsion ( 3.442, -10.375, -3.544) ( 3.442, -10.375, -3.544) ( 0.02, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -4.997, 6.693, 13.201) ( -4.997, 6.693, 13.201) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 23 ( 19.423, 7.923, 3.579) ( 19.832, 8.669, -1.831) ( 2.10, 9.42, 151.16)
185: bond ( 17.215, -149.752, 27.789) ( 17.241, -149.732, 27.807) ( 0.15, 0.01, 0.07)
185: angle ( 7.197, 94.829, -53.684) ( 7.210, 94.843, -53.673) ( 0.18, 0.02, 0.02)
185: torsion ( 1.418, 9.176, 1.378) ( 1.419, 9.178, 1.380) ( 0.04, 0.01, 0.12)
185: oop ( -0.780, -1.502, 11.549) ( -0.412, -0.793, 6.107) (28.72, 47.20, 47.12)
185: vdw ( -5.626, 55.172, 16.547) ( -5.626, 55.173, 16.548) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 24 ( 1.060, -29.258, -33.345) ( 1.064, -29.248, -33.337) ( 0.43, 0.03, 0.02)
185: bond ( -0.887, -26.615, -23.717) ( -0.888, -26.607, -23.711) ( 0.01, 0.03, 0.03)
185: angle (-18.258, -0.087, 0.779) (-18.254, -0.086, 0.780) ( 0.02, 0.01, 0.11)
185: torsion ( 5.322, -1.135, 1.073) ( 5.323, -1.134, 1.074) ( 0.01, 0.03, 0.04)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 14.883, -1.420, -11.480) ( 14.883, -1.420, -11.480) ( 0.00, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 25 ( 13.145, 18.444, 16.037) ( 11.955, 21.723, 11.825) ( 9.06, 17.78, 26.26)
185: bond (-94.231, 40.802, 117.863) (-94.212, 40.826, 117.885) ( 0.02, 0.06, 0.02)
185: angle ( 50.490, 12.886, -87.023) ( 50.504, 12.899, -87.011) ( 0.03, 0.10, 0.01)
185: torsion ( 8.637, -1.660, -3.054) ( 8.638, -1.660, -3.052) ( 0.01, 0.05, 0.05)
185: oop ( 2.615, -6.878, 9.013) ( 1.389, -3.638, 4.766) (46.87, 47.11, 47.12)
185: vdw ( 45.634, -26.705, -20.762) ( 45.635, -26.705, -20.762) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 26 ( 13.802, 5.192, 43.786) ( 13.807, 5.198, 43.798) ( 0.04, 0.10, 0.03)
185: bond ( 5.791, -12.703, 30.382) ( 5.791, -12.701, 30.394) ( 0.00, 0.01, 0.04)
185: angle (-16.364, 4.009, 4.793) (-16.360, 4.012, 4.793) ( 0.02, 0.05, 0.01)
185: torsion ( -7.294, 3.616, 2.901) ( -7.294, 3.617, 2.901) ( 0.00, 0.02, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 31.670, 10.269, 5.710) ( 31.670, 10.270, 5.710) ( 0.00, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 27 (-226.813, -179.102, 52.340) (-221.922, -183.663, 68.873) ( 2.16, 2.55, 31.59)
185: bond (-177.616, -107.417, -25.193) (-177.588, -107.390, -25.182) ( 0.02, 0.03, 0.04)
185: angle (-45.676, -83.275, 105.305) (-45.666, -83.266, 105.315) ( 0.02, 0.01, 0.01)
185: torsion ( -6.273, -6.860, 7.241) ( -6.273, -6.860, 7.242) ( 0.01, 0.01, 0.02)
185: oop (-10.324, 9.769, -35.043) ( -5.472, 5.171, -18.531) (47.00, 47.06, 47.12)
185: vdw ( 13.077, 8.681, 0.030) ( 13.077, 8.682, 0.030) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 28 (-14.391, 7.028, -45.466) (-14.387, 7.032, -45.454) ( 0.03, 0.07, 0.03)
185: bond ( -5.154, 13.357, -29.996) ( -5.153, 13.359, -29.984) ( 0.00, 0.02, 0.04)
185: angle ( -2.656, -8.614, -3.382) ( -2.652, -8.612, -3.381) ( 0.15, 0.02, 0.02)
185: torsion ( 3.759, -15.013, -7.335) ( 3.759, -15.012, -7.334) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw (-10.341, 17.298, -4.754) (-10.340, 17.298, -4.754) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 29 ( -5.253, 36.842, 25.540) ( -5.248, 36.851, 25.547) ( 0.08, 0.03, 0.03)
185: bond ( 2.097, 29.406, 25.397) ( 2.096, 29.414, 25.403) ( 0.01, 0.03, 0.02)
185: angle ( -4.491, -4.048, 5.055) ( -4.486, -4.047, 5.056) ( 0.09, 0.03, 0.03)
185: torsion ( -3.188, 5.779, -6.429) ( -3.188, 5.779, -6.429) ( 0.01, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 0.330, 5.705, 1.517) ( 0.330, 5.705, 1.517) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 30 ( 35.113, -27.798, -3.420) ( 35.124, -27.791, -3.417) ( 0.03, 0.02, 0.09)
185: bond ( 33.176, -19.737, 2.161) ( 33.186, -19.733, 2.160) ( 0.03, 0.02, 0.01)
185: angle ( -3.776, -5.907, 4.053) ( -3.775, -5.904, 4.056) ( 0.02, 0.05, 0.07)
185: torsion ( 0.494, 0.030, -7.310) ( 0.494, 0.030, -7.309) ( 0.00, 0.00, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 5.219, -2.184, -2.324) ( 5.219, -2.184, -2.324) ( 0.00, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 31 (-17.885, 11.410, -42.928) (-17.882, 11.416, -42.915) ( 0.02, 0.05, 0.03)
185: bond ( -3.438, 9.943, -31.450) ( -3.438, 9.945, -31.438) ( 0.00, 0.01, 0.04)
185: angle (-10.542, 1.949, 1.770) (-10.540, 1.953, 1.770) ( 0.02, 0.18, 0.02)
185: torsion (-10.875, 9.024, 4.044) (-10.875, 9.025, 4.044) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 6.970, -9.506, -17.292) ( 6.970, -9.506, -17.291) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 32 ( 95.444, 75.761, -29.268) ( 91.463, 76.420, -36.087) ( 4.17, 0.87, 23.30)
185: bond ( 79.454, 68.430, -40.021) ( 79.465, 68.438, -40.019) ( 0.01, 0.01, 0.01)
185: angle (-13.089, 3.160, -20.582) (-13.088, 3.162, -20.580) ( 0.01, 0.08, 0.01)
185: torsion ( 5.630, -0.653, 10.064) ( 5.630, -0.653, 10.064) ( 0.00, 0.01, 0.00)
185: oop ( 8.489, -1.389, 14.481) ( 4.494, -0.740, 7.658) (47.06, 46.69, 47.11)
185: vdw ( 14.961, 6.212, 6.789) ( 14.961, 6.213, 6.789) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 33 (189.454, -110.770, 76.092) (189.503, -110.748, 75.776) ( 0.03, 0.02, 0.42)
185: bond ( -2.952, -17.848, 0.346) ( -2.951, -17.815, 0.346) ( 0.03, 0.18, 0.00)
185: angle (134.063, -21.890, 16.377) (134.071, -21.890, 16.377) ( 0.01, 0.00, 0.00)
185: torsion ( -5.870, 1.961, 50.922) ( -5.870, 1.961, 50.924) ( 0.00, 0.00, 0.00)
185: oop ( -0.172, 0.057, 1.440) ( -0.135, 0.044, 1.123) ( 0.65, 0.07, 21.99)
185: vdw ( 64.385, -73.050, 7.007) ( 64.387, -73.048, 7.006) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 34 (-114.085, -436.257, -8.826) (-114.031, -436.226, -8.959) ( 0.05, 0.01, 1.51)
185: bond (-43.893, -58.475, -1.380) (-43.862, -58.455, -1.379) ( 0.07, 0.03, 0.06)
185: angle (-17.582, -340.487, 16.912) (-17.577, -340.471, 16.914) ( 0.03, 0.00, 0.01)
185: torsion ( 3.958, -1.494, -32.890) ( 3.958, -1.494, -32.888) ( 0.00, 0.00, 0.01)
185: oop ( -0.137, 0.049, 1.124) ( -0.120, 0.043, 0.986) ( 0.23, 0.03, 12.29)
185: vdw (-56.431, -35.849, 7.408) (-56.430, -35.849, 7.408) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 35 (-145.580, 277.134, -34.469) (-145.559, 277.149, -34.468) ( 0.01, 0.01, 0.00)
185: bond ( 58.595, 46.521, 3.695) ( 58.611, 46.531, 3.696) ( 0.03, 0.02, 0.01)
185: angle (-126.434, 161.100, -23.313) (-126.430, 161.103, -23.313) ( 0.00, 0.00, 0.00)
185: torsion ( 0.371, -0.199, -3.388) ( 0.371, -0.199, -3.387) ( 0.00, 0.00, 0.03)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw (-78.112, 69.712, -11.463) (-78.110, 69.713, -11.464) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 36 (-187.163, -27.561, 60.499) (-187.130, -27.545, 60.523) ( 0.02, 0.06, 0.04)
185: bond ( 15.389, -25.488, -12.365) ( 15.417, -25.476, -12.350) ( 0.18, 0.05, 0.12)
185: angle (-175.348, -38.674, 66.261) (-175.342, -38.668, 66.270) ( 0.00, 0.01, 0.01)
185: torsion (-31.171, 14.161, 5.951) (-31.172, 14.159, 5.949) ( 0.00, 0.02, 0.02)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 3.967, 22.439, 0.652) ( 3.967, 22.440, 0.652) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 37 (133.139, 15.824, 156.200) (133.159, 15.846, 156.232) ( 0.02, 0.13, 0.02)
185: bond ( 1.917, -24.367, -14.029) ( 1.935, -24.350, -14.008) ( 0.91, 0.07, 0.15)
185: angle (106.617, 4.098, 150.618) (106.621, 4.105, 150.629) ( 0.00, 0.15, 0.01)
185: torsion ( 35.985, 22.581, 18.000) ( 35.983, 22.579, 17.999) ( 0.00, 0.01, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw (-11.380, 13.512, 1.610) (-11.380, 13.513, 1.610) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 38 ( 62.861, 47.608, -92.087) ( 62.865, 47.613, -92.079) ( 0.01, 0.01, 0.01)
185: bond (-24.635, 43.305, -50.958) (-24.634, 43.309, -50.951) ( 0.01, 0.01, 0.01)
185: angle ( 70.576, 3.937, -30.777) ( 70.578, 3.938, -30.776) ( 0.00, 0.01, 0.00)
185: torsion ( 21.159, -0.459, -10.620) ( 21.158, -0.459, -10.620) ( 0.00, 0.02, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -4.238, 0.825, 0.267) ( -4.238, 0.825, 0.267) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 39 ( 19.472, -70.371, 100.393) ( 19.480, -70.369, 100.400) ( 0.04, 0.00, 0.01)
185: bond (-48.674, -18.329, 48.688) (-48.668, -18.329, 48.694) ( 0.01, 0.00, 0.01)
185: angle ( 53.644, -47.965, 35.561) ( 53.645, -47.964, 35.563) ( 0.00, 0.00, 0.00)
185: torsion ( 18.791, -9.332, 15.268) ( 18.791, -9.332, 15.268) ( 0.00, 0.01, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -4.289, 5.255, 0.875) ( -4.289, 5.255, 0.875) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 40 ( -2.451, 37.590, -114.230) ( -2.447, 37.597, -114.225) ( 0.18, 0.02, 0.00)
185: bond ( 38.547, 52.842, -29.733) ( 38.551, 52.849, -29.730) ( 0.01, 0.01, 0.01)
185: angle (-35.447, -11.705, -66.772) (-35.446, -11.705, -66.769) ( 0.00, 0.00, 0.00)
185: torsion ( -8.694, -5.083, -20.310) ( -8.695, -5.083, -20.310) ( 0.01, 0.01, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 3.143, 1.536, 2.584) ( 3.143, 1.537, 2.584) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 41 (-53.959, -84.045, 72.544) (-53.957, -84.043, 72.557) ( 0.00, 0.00, 0.02)
185: bond ( 13.120, -10.545, 68.597) ( 13.120, -10.545, 68.610) ( 0.00, 0.00, 0.02)
185: angle (-50.377, -58.390, 0.659) (-50.376, -58.387, 0.659) ( 0.00, 0.00, 0.00)
185: torsion (-20.091, -17.796, 1.107) (-20.091, -17.796, 1.107) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 3.390, 2.685, 2.181) ( 3.390, 2.685, 2.181) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 42 ( 24.269, 89.804, -56.022) ( 24.271, 89.808, -56.009) ( 0.00, 0.01, 0.02)
185: bond ( 17.871, 1.513, -55.564) ( 17.872, 1.513, -55.552) ( 0.01, 0.02, 0.02)
185: angle ( -5.898, 61.600, -0.220) ( -5.897, 61.605, -0.220) ( 0.01, 0.01, 0.00)
185: torsion ( 11.599, 28.029, 4.495) ( 11.598, 28.029, 4.494) ( 0.01, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 0.697, -1.338, -4.732) ( 0.697, -1.338, -4.732) ( 0.01, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: ok 24 # gradients
185: ok 25 # energy
185:
185: V A L I D A T E G R A D I E N T S
185:
185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
185: ----------------------------------------------------------------------------------------
185: 1 (-105.174, -144.268, -14.253) (-105.139, -144.236, -14.237) ( 0.03, 0.02, 0.11)
185: bond ( 10.278, -33.838, -0.603) ( 10.305, -33.816, -0.603) ( 0.26, 0.06, 0.04)
185: angle (-116.113, -109.997, -17.391) (-116.106, -109.987, -17.391) ( 0.01, 0.01, 0.00)
185: torsion ( -0.359, -0.205, 3.663) ( -0.358, -0.205, 3.677) ( 0.01, 0.00, 0.39)
185: oop ( -0.004, -0.003, 0.036) ( -0.004, -0.003, 0.037) ( 0.00, 0.00, 0.00)
185: vdw ( 1.024, -0.225, 0.043) ( 1.024, -0.225, 0.043) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 2 (153.731, -28.974, 22.362) (153.756, -28.939, 22.490) ( 0.02, 0.12, 0.57)
185: bond (164.318, -90.976, 13.729) (164.344, -90.949, 13.730) ( 0.02, 0.03, 0.01)
185: angle ( -2.354, 65.055, 3.163) ( -2.344, 65.069, 3.163) ( 0.43, 0.02, 0.01)
185: torsion ( -0.759, -0.446, 6.049) ( -0.759, -0.446, 6.069) ( 0.02, 0.00, 0.32)
185: oop ( 0.070, 0.034, -0.590) ( 0.057, 0.028, -0.483) ( 0.09, 0.02, 6.34)
185: vdw ( -7.543, -2.641, 0.012) ( -7.543, -2.641, 0.012) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 3 (-196.107, 57.985, 24.397) (-196.048, 58.038, 24.240) ( 0.03, 0.09, 0.64)
185: bond (-125.927, 114.595, -7.662) (-125.899, 114.622, -7.661) ( 0.02, 0.02, 0.02)
185: angle (-10.976, -97.837, -9.535) (-10.962, -97.823, -9.532) ( 0.13, 0.01, 0.02)
185: torsion ( -4.310, -1.339, 47.040) ( -4.310, -1.339, 47.053) ( 0.00, 0.00, 0.03)
185: oop ( -0.106, -0.070, 1.089) ( -0.090, -0.059, 0.916) ( 0.17, 0.08, 15.84)
185: vdw (-54.788, 42.635, -6.536) (-54.787, 42.636, -6.536) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 4 ( 21.003, -132.495, -21.471) ( 21.009, -132.491, -21.075) ( 0.03, 0.00, 1.85)
185: bond ( 25.927, -12.270, 1.359) ( 25.949, -12.244, 1.360) ( 0.09, 0.22, 0.03)
185: angle ( 35.206, -105.041, 15.337) ( 35.221, -105.032, 15.339) ( 0.04, 0.01, 0.01)
185: torsion ( 0.139, -0.196, -37.773) ( 0.139, -0.196, -37.760) ( 0.00, 0.00, 0.03)
185: oop ( 0.200, 0.174, -2.187) ( 0.167, 0.142, -1.805) ( 0.66, 0.55, 17.44)
185: vdw (-40.469, -15.160, 1.792) (-40.468, -15.160, 1.792) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 5 (-36.779, -70.807, -60.582) (-34.794, -71.395, -56.096) ( 5.40, 0.83, 7.41)
185: bond ( 74.777, -164.063, -84.429) ( 74.801, -164.041, -84.409) ( 0.03, 0.01, 0.02)
185: angle (-56.723, 75.522, 43.546) (-56.709, 75.538, 43.556) ( 0.02, 0.02, 0.02)
185: torsion ( 3.568, -6.797, -17.456) ( 3.568, -6.798, -17.454) ( 0.00, 0.01, 0.01)
185: oop ( -4.447, 1.389, -10.142) ( -2.501, 0.762, -5.688) (43.75, 45.13, 43.92)
185: vdw (-53.954, 23.142, 7.899) (-53.953, 23.143, 7.899) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 6 ( 69.444, 172.988, -10.700) ( 69.471, 173.014, -10.791) ( 0.04, 0.02, 0.85)
185: bond (-21.543, 30.190, -0.859) (-21.529, 30.205, -0.859) ( 0.07, 0.05, 0.02)
185: angle ( 91.827, 137.422, 14.678) ( 91.830, 137.425, 14.679) ( 0.00, 0.00, 0.01)
185: torsion ( 2.672, 2.007, -24.878) ( 2.672, 2.007, -24.874) ( 0.00, 0.00, 0.01)
185: oop ( -0.069, -0.054, 0.642) ( -0.058, -0.045, 0.545) ( 0.07, 0.05, 6.20)
185: vdw ( -3.444, 3.422, -0.282) ( -3.444, 3.422, -0.282) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 7 ( 54.309, 31.278, -7.125) ( 52.239, 30.102, -21.105) ( 3.81, 3.76, 196.20)
185: bond ( 77.926, 42.082, 172.758) ( 77.956, 42.113, 172.767) ( 0.04, 0.07, 0.01)
185: angle (-64.578, -12.164, -200.161) (-64.567, -12.152, -200.149) ( 0.02, 0.10, 0.01)
185: torsion ( 8.066, -4.164, -21.071) ( 8.067, -4.164, -21.071) ( 0.00, 0.00, 0.00)
185: oop ( 5.072, 2.613, 31.589) ( 2.959, 1.395, 17.586) (41.66, 46.64, 44.33)
185: vdw ( 27.823, 2.910, 9.761) ( 27.824, 2.911, 9.761) ( 0.00, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 8 ( -2.798, 31.950, -24.954) ( -2.794, 31.961, -24.949) ( 0.17, 0.04, 0.02)
185: bond ( 0.865, 37.377, -18.440) ( 0.865, 37.389, -18.437) ( 0.02, 0.03, 0.01)
185: angle ( 28.069, -8.888, -16.708) ( 28.073, -8.888, -16.706) ( 0.01, 0.01, 0.01)
185: torsion ( 2.389, -0.908, -1.729) ( 2.389, -0.908, -1.730) ( 0.00, 0.01, 0.02)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw (-34.121, 4.368, 11.923) (-34.120, 4.368, 11.924) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 9 ( -2.250, 12.393, 41.148) ( -2.246, 12.396, 41.161) ( 0.19, 0.02, 0.03)
185: bond ( 4.780, 4.268, 30.232) ( 4.780, 4.268, 30.245) ( 0.00, 0.00, 0.04)
185: angle ( 16.232, -17.244, -0.133) ( 16.236, -17.241, -0.133) ( 0.02, 0.02, 0.00)
185: torsion ( -5.400, 9.053, -0.424) ( -5.400, 9.053, -0.424) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw (-17.862, 16.316, 11.473) (-17.862, 16.317, 11.473) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 10 ( 4.355, -18.419, -24.741) ( 5.319, -16.378, -20.159) (22.12, 11.08, 18.52)
185: bond (-102.642, 129.702, -111.077) (-102.623, 129.728, -111.057) ( 0.02, 0.02, 0.02)
185: angle ( 75.638, -71.325, 99.210) ( 75.652, -71.312, 99.221) ( 0.02, 0.02, 0.01)
185: torsion ( 8.695, -4.828, -10.298) ( 8.695, -4.827, -10.297) ( 0.01, 0.01, 0.01)
185: oop ( -2.278, -4.478, -10.233) ( -1.350, -2.478, -5.685) (40.72, 44.66, 44.45)
185: vdw ( 24.943, -67.490, 7.658) ( 24.944, -67.489, 7.658) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 11 ( 63.010, 99.225, 20.093) ( 63.056, 99.274, 19.959) ( 0.07, 0.05, 0.66)
185: bond ( 79.413, 99.565, 30.684) ( 79.432, 99.585, 30.703) ( 0.02, 0.02, 0.06)
185: angle ( -9.952, 30.935, -40.453) ( -9.940, 30.948, -40.444) ( 0.12, 0.04, 0.02)
185: torsion ( -3.372, -4.783, 32.081) ( -3.372, -4.782, 32.085) ( 0.02, 0.02, 0.01)
185: oop ( -0.063, -0.069, 0.766) ( -0.049, -0.054, 0.602) ( 0.08, 0.10, 12.59)
185: vdw ( -3.016, -26.423, -2.986) ( -3.016, -26.422, -2.986) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 12 ( 37.547, -27.696, 4.109) ( 37.556, -27.688, 4.113) ( 0.03, 0.03, 0.09)
185: bond ( 28.298, -24.654, -12.032) ( 28.305, -24.649, -12.031) ( 0.02, 0.02, 0.01)
185: angle ( 22.190, 33.253, -15.922) ( 22.192, 33.255, -15.920) ( 0.01, 0.01, 0.02)
185: torsion ( -2.195, -14.384, 24.305) ( -2.195, -14.384, 24.306) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw (-10.747, -21.911, 7.758) (-10.746, -21.910, 7.758) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 13 (-11.344, 26.770, 42.444) (-11.341, 26.774, 42.458) ( 0.03, 0.02, 0.03)
185: bond ( 2.456, 2.184, 29.140) ( 2.456, 2.184, 29.154) ( 0.00, 0.00, 0.05)
185: angle ( -9.382, 12.875, -0.175) ( -9.380, 12.879, -0.175) ( 0.03, 0.03, 0.00)
185: torsion (-13.673, 31.478, -1.206) (-13.673, 31.478, -1.206) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 9.254, -19.767, 14.685) ( 9.255, -19.767, 14.685) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 14 (-22.304, 3.401, -47.032) (-22.301, 3.406, -47.020) ( 0.02, 0.14, 0.03)
185: bond ( 2.349, -14.286, -31.725) ( 2.349, -14.284, -31.714) ( 0.00, 0.02, 0.04)
185: angle ( 2.309, 3.874, -1.575) ( 2.312, 3.876, -1.575) ( 0.13, 0.05, 0.03)
185: torsion (-21.642, 16.962, -9.243) (-21.642, 16.962, -9.243) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -5.320, -3.149, -4.488) ( -5.320, -3.149, -4.488) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 15 ( 4.077, -33.813, 26.813) ( 4.081, -33.804, 26.821) ( 0.09, 0.03, 0.03)
185: bond ( -6.848, -27.243, 24.405) ( -6.848, -27.236, 24.411) ( 0.00, 0.03, 0.02)
185: angle (-10.498, 9.945, 8.151) (-10.495, 9.946, 8.153) ( 0.03, 0.01, 0.02)
185: torsion ( 24.181, -10.781, -5.244) ( 24.181, -10.780, -5.244) ( 0.00, 0.00, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -2.757, -5.734, -0.499) ( -2.757, -5.734, -0.499) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 16 ( 11.733, 55.009, 10.634) ( 11.749, 55.015, 10.625) ( 0.13, 0.01, 0.09)
185: bond ( -1.222, 0.315, -0.136) ( -1.208, 0.316, -0.136) ( 1.13, 0.03, 0.00)
185: angle ( 14.081, 55.806, 4.778) ( 14.081, 55.810, 4.778) ( 0.00, 0.01, 0.00)
185: torsion ( -0.765, -0.332, 6.032) ( -0.765, -0.332, 6.036) ( 0.01, 0.00, 0.07)
185: oop ( -0.007, -0.003, 0.058) ( -0.006, -0.002, 0.045) ( 0.00, 0.00, 0.08)
185: vdw ( -0.355, -0.778, -0.098) ( -0.354, -0.778, -0.098) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 17 ( 10.482, -3.158, 6.402) ( 10.492, -3.140, 6.353) ( 0.10, 0.57, 0.76)
185: bond ( 0.414, -4.930, -0.217) ( 0.414, -4.915, -0.217) ( 0.01, 0.30, 0.00)
185: angle ( 12.011, 0.962, 1.115) ( 12.015, 0.962, 1.115) ( 0.03, 0.00, 0.01)
185: torsion ( -0.601, -0.285, 5.301) ( -0.601, -0.285, 5.307) ( 0.00, 0.00, 0.10)
185: oop ( -0.029, -0.013, 0.242) ( -0.022, -0.010, 0.188) ( 0.02, 0.00, 1.30)
185: vdw ( -1.313, 1.108, -0.039) ( -1.312, 1.108, -0.039) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 18 ( 30.780, 158.107, 64.874) ( 30.139, 157.939, 69.869) ( 2.08, 0.11, 7.70)
185: bond (-95.903, 15.782, -199.133) (-95.875, 15.805, -199.113) ( 0.03, 0.14, 0.01)
185: angle (118.197, 123.500, 291.853) (118.211, 123.516, 291.869) ( 0.01, 0.01, 0.01)
185: torsion ( -3.589, -2.850, -0.620) ( -3.588, -2.848, -0.620) ( 0.01, 0.08, 0.03)
185: oop ( 1.121, 0.814, -10.905) ( 0.437, 0.604, -5.947) (61.03, 17.03, 45.47)
185: vdw ( 10.954, 20.861, -16.321) ( 10.955, 20.862, -16.320) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 19 (-37.631, -20.339, -59.768) (-37.591, -20.305, -59.727) ( 0.11, 0.17, 0.07)
185: bond (-19.638, 14.035, -5.470) (-19.621, 14.046, -5.441) ( 0.09, 0.08, 0.52)
185: angle ( 2.156, -75.195, -60.635) ( 2.166, -75.187, -60.622) ( 0.48, 0.01, 0.02)
185: torsion (-13.317, -12.946, -5.513) (-13.310, -12.934, -5.513) ( 0.06, 0.09, 0.00)
185: oop ( -0.048, -0.052, 0.010) ( -0.045, -0.050, 0.008) ( 0.02, 0.01, 0.00)
185: vdw ( -6.784, 53.819, 11.841) ( -6.782, 53.820, 11.841) ( 0.02, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 20 (-154.713, -430.872, -83.506) (-155.090, -430.681, -83.227) ( 0.24, 0.04, 0.33)
185: bond (-41.612, -139.052, 9.393) (-41.596, -139.020, 9.422) ( 0.04, 0.02, 0.31)
185: angle (-177.794, -307.617, -108.703) (-177.788, -307.598, -108.689) ( 0.00, 0.01, 0.01)
185: torsion ( 9.314, 0.875, 4.567) ( 9.313, 0.875, 4.567) ( 0.01, 0.00, 0.00)
185: oop ( 2.243, -0.776, -1.306) ( 1.843, -0.636, -1.070) (17.81, 10.85, 18.03)
185: vdw ( 53.137, 15.698, 12.543) ( 53.138, 15.699, 12.543) ( 0.00, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 21 ( 23.892, -31.275, 44.425) ( 23.897, -31.271, 44.438) ( 0.02, 0.01, 0.03)
185: bond ( 3.796, 4.971, 35.728) ( 3.796, 4.971, 35.742) ( 0.00, 0.00, 0.04)
185: angle ( 25.011, -40.894, 3.030) ( 25.015, -40.891, 3.030) ( 0.02, 0.01, 0.00)
185: torsion ( -1.992, -20.942, 3.124) ( -1.993, -20.942, 3.124) ( 0.03, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -2.923, 25.590, 2.541) ( -2.922, 25.591, 2.542) ( 0.04, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 22 (-51.578, 14.808, -28.254) (-51.561, 14.816, -28.214) ( 0.03, 0.05, 0.14)
185: bond ( 21.566, -14.742, 79.018) ( 21.583, -14.732, 79.046) ( 0.08, 0.07, 0.04)
185: angle (-29.990, 22.642, -44.609) (-29.981, 22.647, -44.598) ( 0.03, 0.02, 0.03)
185: torsion ( -7.402, -9.999, 0.215) ( -7.394, -9.985, 0.215) ( 0.10, 0.14, 0.00)
185: oop ( 0.114, 0.145, -0.000) ( 0.097, 0.123, -0.000) ( 0.20, 0.31, 0.00)
185: vdw (-35.866, 16.762, -62.877) (-35.865, 16.763, -62.877) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 23 ( -9.338, -0.423, -19.364) ( -9.298, -0.387, -19.323) ( 0.42, 1.55, 0.21)
185: bond (-22.601, 16.510, 33.915) (-22.583, 16.521, 33.940) ( 0.08, 0.07, 0.07)
185: angle ( 9.256, -6.399, 21.189) ( 9.262, -6.395, 21.204) ( 0.07, 0.06, 0.07)
185: torsion ( -3.635, -4.954, 0.185) ( -3.627, -4.941, 0.185) ( 0.21, 0.28, 0.00)
185: oop ( -0.037, -0.049, -0.001) ( -0.030, -0.040, -0.000) ( 0.02, 0.04, 0.00)
185: vdw ( 7.680, -5.532, -74.653) ( 7.679, -5.532, -74.651) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 24 ( 14.625, -7.992, -3.371) ( 14.695, -7.915, -3.331) ( 0.48, 0.96, 1.18)
185: bond (-19.694, 14.338, 19.140) (-19.678, 14.348, 19.169) ( 0.08, 0.07, 0.15)
185: angle (-13.808, 10.641, 1.140) (-13.800, 10.646, 1.151) ( 0.06, 0.05, 0.92)
185: torsion ( 2.277, 2.841, 0.060) ( 2.285, 2.855, 0.060) ( 0.34, 0.48, 0.00)
185: oop ( -0.215, -0.283, -0.004) ( -0.179, -0.235, -0.003) ( 0.77, 1.35, 0.00)
185: vdw ( 46.065, -35.530, -23.708) ( 46.065, -35.529, -23.707) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 25 ( 11.032, -8.892, 3.661) ( 11.029, -8.910, 3.700) ( 0.03, 0.21, 1.08)
185: bond (-43.220, 33.860, -7.922) (-43.203, 33.871, -7.894) ( 0.04, 0.03, 0.35)
185: angle ( 5.370, -2.751, -38.560) ( 5.378, -2.746, -38.548) ( 0.15, 0.17, 0.03)
185: torsion ( -1.231, -1.470, 0.029) ( -1.223, -1.457, 0.029) ( 0.66, 0.90, 0.00)
185: oop ( 0.244, 0.314, 0.008) ( 0.207, 0.266, 0.007) ( 0.90, 1.49, 0.00)
185: vdw ( 49.870, -38.844, 50.106) ( 49.870, -38.843, 50.106) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 26 ( 35.040, -11.112, -7.538) ( 35.159, -10.971, -7.494) ( 0.34, 1.27, 0.58)
185: bond ( -3.115, 5.491, -146.885) ( -3.097, 5.502, -146.863) ( 0.59, 0.21, 0.01)
185: angle ( 28.451, -22.074, 68.116) ( 28.456, -22.071, 68.132) ( 0.02, 0.01, 0.02)
185: torsion ( 6.340, 7.205, -0.976) ( 6.347, 7.216, -0.976) ( 0.10, 0.15, 0.00)
185: oop ( -0.524, -0.680, -0.024) ( -0.436, -0.565, -0.020) ( 4.64, 7.85, 0.01)
185: vdw ( 3.888, -1.054, 72.231) ( 3.888, -1.054, 72.233) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 27 ( 26.429, 5.628, 15.362) ( 26.436, 5.634, 15.371) ( 0.03, 0.10, 0.06)
185: bond ( 14.560, -10.532, 14.887) ( 14.566, -10.528, 14.894) ( 0.04, 0.03, 0.04)
185: angle ( -8.953, 6.848, 13.594) ( -8.952, 6.849, 13.596) ( 0.01, 0.01, 0.02)
185: torsion ( 15.921, 21.527, -0.353) ( 15.923, 21.530, -0.353) ( 0.01, 0.02, 0.00)
185: oop ( 0.008, 0.010, -0.000) ( 0.006, 0.009, -0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 4.893, -12.226, -12.766) ( 4.893, -12.226, -12.766) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 28 ( -5.528, 11.974, -8.448) ( -5.523, 11.977, -8.440) ( 0.09, 0.02, 0.10)
185: bond (-11.891, 9.551, -11.628) (-11.885, 9.555, -11.622) ( 0.05, 0.04, 0.05)
185: angle ( -4.069, 3.054, 6.669) ( -4.068, 3.055, 6.672) ( 0.02, 0.02, 0.04)
185: torsion ( 3.575, 4.553, 0.087) ( 3.577, 4.556, 0.087) ( 0.05, 0.07, 0.00)
185: oop ( 0.025, 0.032, 0.001) ( 0.021, 0.026, 0.001) ( 0.01, 0.02, 0.00)
185: vdw ( 6.832, -5.216, -3.577) ( 6.832, -5.216, -3.577) ( 0.00, 0.00, 0.01)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 29 ( -4.119, 18.843, 76.496) ( -4.146, 18.806, 76.506) ( 0.66, 0.19, 0.01)
185: bond ( -3.906, 1.114, 49.703) ( -3.906, 1.113, 49.715) ( 0.00, 0.01, 0.02)
185: angle (-35.531, 27.684, -3.411) (-35.530, 27.685, -3.411) ( 0.00, 0.00, 0.00)
185: torsion ( 10.449, 13.670, 0.515) ( 10.449, 13.671, 0.515) ( 0.01, 0.01, 0.00)
185: oop ( 0.184, 0.238, 0.009) ( 0.154, 0.199, 0.008) ( 0.55, 0.93, 0.00)
185: vdw ( 24.685, -23.863, 29.680) ( 24.686, -23.862, 29.681) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 30 ( -5.820, -7.368, 15.017) ( -5.823, -7.374, 15.032) ( 0.06, 0.08, 0.10)
185: bond ( -1.988, 1.341, 17.656) ( -1.988, 1.342, 17.671) ( 0.01, 0.01, 0.08)
185: angle ( 1.111, -0.844, 0.189) ( 1.113, -0.843, 0.189) ( 0.23, 0.12, 0.00)
185: torsion ( -5.653, -7.515, -0.065) ( -5.651, -7.512, -0.065) ( 0.03, 0.04, 0.00)
185: oop ( 0.049, 0.065, 0.001) ( 0.041, 0.054, 0.000) ( 0.04, 0.07, 0.00)
185: vdw ( 0.661, -0.415, -2.763) ( 0.661, -0.415, -2.763) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 31 (-12.539, 6.067, 5.303) (-12.546, 6.052, 5.309) ( 0.06, 0.25, 0.10)
185: bond (-12.860, 9.733, 6.528) (-12.852, 9.738, 6.530) ( 0.06, 0.05, 0.03)
185: angle ( 0.009, -0.020, 0.044) ( 0.009, -0.020, 0.047) ( 0.00, 0.00, 0.02)
185: torsion ( -1.782, -2.314, -0.057) ( -1.780, -2.311, -0.057) ( 0.10, 0.14, 0.00)
185: oop ( 0.107, 0.140, 0.002) ( 0.089, 0.116, 0.001) ( 0.19, 0.33, 0.00)
185: vdw ( 1.988, -1.472, -1.213) ( 1.988, -1.472, -1.212) ( 0.00, 0.00, 0.01)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 32 (-21.475, -19.086, 14.442) (-21.268, -19.132, 14.340) ( 0.96, 0.24, 0.70)
185: bond (-28.227, -40.479, -24.358) (-28.218, -40.461, -24.351) ( 0.03, 0.05, 0.03)
185: angle ( -7.269, 20.713, -26.004) ( -7.269, 20.716, -25.999) ( 0.00, 0.02, 0.02)
185: torsion (-17.297, 5.979, 10.109) (-17.297, 5.979, 10.109) ( 0.00, 0.00, 0.00)
185: oop ( -0.893, 0.309, 0.519) ( -0.695, 0.241, 0.405) (17.64, 2.11, 5.95)
185: vdw ( 32.211, -5.608, 54.175) ( 32.211, -5.608, 54.176) ( 0.00, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 33 (191.674, 529.624, 17.656) (191.798, 529.618, 17.621) ( 0.07, 0.00, 0.20)
185: bond ( 58.236, 235.285, -11.641) ( 58.243, 235.306, -11.617) ( 0.01, 0.01, 0.20)
185: angle (117.848, 263.254, 51.661) (117.853, 263.265, 51.664) ( 0.00, 0.00, 0.01)
185: torsion ( 7.170, -2.214, -3.132) ( 7.171, -2.214, -3.132) ( 0.02, 0.01, 0.02)
185: oop ( -0.723, 0.249, 0.417) ( -0.612, 0.211, 0.354) ( 8.03, 0.96, 2.67)
185: vdw ( 9.142, 33.049, -19.649) ( 9.142, 33.050, -19.648) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 34 (-95.864, -304.195, -16.249) (-95.834, -304.157, -16.216) ( 0.03, 0.01, 0.20)
185: bond ( -7.830, -283.974, 125.651) ( -7.811, -283.947, 125.671) ( 0.25, 0.01, 0.02)
185: angle (-63.048, -27.767, -86.024) (-63.038, -27.756, -86.013) ( 0.02, 0.04, 0.01)
185: torsion ( 2.136, -2.699, -6.132) ( 2.137, -2.699, -6.131) ( 0.06, 0.01, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw (-27.123, 10.246, -49.744) (-27.122, 10.246, -49.743) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 35 (-19.068, 11.021, -38.923) (-19.063, 11.024, -38.912) ( 0.03, 0.03, 0.03)
185: bond (-21.019, -1.122, -37.942) (-21.016, -1.122, -37.932) ( 0.01, 0.02, 0.03)
185: angle ( 3.075, 12.287, -2.069) ( 3.076, 12.290, -2.068) ( 0.05, 0.03, 0.03)
185: torsion ( -1.170, 0.310, 0.639) ( -1.170, 0.310, 0.639) ( 0.02, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 0.047, -0.454, 0.449) ( 0.047, -0.454, 0.449) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 36 (-16.760, 36.523, 29.211) (-16.755, 36.531, 29.218) ( 0.03, 0.02, 0.02)
185: bond (-19.545, 27.111, 25.058) (-19.543, 27.117, 25.063) ( 0.01, 0.02, 0.02)
185: angle ( 8.183, -3.579, 10.250) ( 8.185, -3.577, 10.252) ( 0.02, 0.06, 0.02)
185: torsion ( 3.176, 0.660, 1.763) ( 3.177, 0.660, 1.763) ( 0.01, 0.00, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -8.575, 12.331, -7.860) ( -8.574, 12.332, -7.860) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 37 ( 47.268, 16.793, -9.312) ( 47.281, 16.797, -9.309) ( 0.03, 0.03, 0.03)
185: bond ( 40.819, 12.299, -7.273) ( 40.832, 12.300, -7.273) ( 0.03, 0.01, 0.00)
185: angle ( 4.589, -6.863, 14.160) ( 4.589, -6.860, 14.162) ( 0.01, 0.04, 0.01)
185: torsion ( 0.016, 0.138, 0.323) ( 0.016, 0.138, 0.323) ( 0.00, 0.00, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 1.844, 11.218, -16.522) ( 1.844, 11.218, -16.521) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: ok 26 # gradients
185: ok 27 # energy
185:
185: V A L I D A T E G R A D I E N T S
185:
185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
185: ----------------------------------------------------------------------------------------
185: 1 (116.287, -8.442, -22.838) (115.961, -8.715, -21.215) ( 0.28, 3.23, 7.11)
185: bond ( 22.087, 34.962, 11.952) ( 22.113, 34.988, 11.955) ( 0.12, 0.08, 0.02)
185: angle (165.435, -77.004, 22.812) (165.451, -76.990, 22.815) ( 0.01, 0.02, 0.01)
185: torsion ( 9.259, 8.251, -38.340) ( 9.260, 8.252, -38.324) ( 0.01, 0.01, 0.04)
185: oop ( 2.175, 1.906, -9.509) ( 1.805, 1.591, -7.909) (17.02, 16.54, 16.83)
185: vdw (-82.669, 23.444, -9.752) (-82.667, 23.444, -9.753) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 2 (-155.800, 150.666, 267.741) (-154.650, 151.649, 263.333) ( 0.74, 0.65, 1.65)
185: bond ( 9.289, 69.441, 23.457) ( 9.318, 69.474, 23.461) ( 0.31, 0.05, 0.02)
185: angle (-107.245, 105.199, 110.114) (-107.231, 105.217, 110.118) ( 0.01, 0.02, 0.00)
185: torsion (-32.308, -13.312, 54.815) (-32.307, -13.311, 54.830) ( 0.00, 0.00, 0.03)
185: oop ( -6.535, -5.596, 26.451) ( -5.431, -4.669, 22.019) (16.90, 16.58, 16.75)
185: vdw (-19.000, -5.065, 52.904) (-19.000, -5.063, 52.905) ( 0.00, 0.04, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 3 (-57.832, 13.874, -100.971) (-58.268, 13.545, -99.127) ( 0.76, 2.38, 1.83)
185: bond (-38.862, -10.395, -15.474) (-38.837, -10.368, -15.471) ( 0.07, 0.26, 0.02)
185: angle (-109.964, -43.953, -25.984) (-109.949, -43.939, -25.981) ( 0.01, 0.03, 0.01)
185: torsion ( 21.720, 18.174, -85.176) ( 21.721, 18.175, -85.164) ( 0.00, 0.00, 0.01)
185: oop ( 2.730, 2.131, -10.332) ( 2.250, 1.759, -8.506) (17.57, 17.48, 17.67)
185: vdw ( 66.545, 47.917, 35.994) ( 66.546, 47.918, 35.994) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 4 (184.459, -239.482, -29.973) (184.508, -239.437, -29.957) ( 0.03, 0.02, 0.06)
185: bond (-32.139, 7.417, -7.582) (-32.111, 7.449, -7.577) ( 0.09, 0.43, 0.06)
185: angle (144.581, -202.810, -20.798) (144.599, -202.798, -20.794) ( 0.01, 0.01, 0.02)
185: torsion ( -1.634, -4.597, -9.079) ( -1.633, -4.596, -9.069) ( 0.06, 0.02, 0.11)
185: oop ( -0.003, -0.005, 0.035) ( -0.004, -0.005, 0.033) ( 0.00, 0.00, 0.01)
185: vdw ( 73.655, -39.487, 7.449) ( 73.657, -39.486, 7.449) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 5 (-72.114, 270.082, 106.351) (-72.064, 270.118, 106.344) ( 0.07, 0.01, 0.01)
185: bond ( 18.507, 66.722, 22.387) ( 18.545, 66.737, 22.391) ( 0.21, 0.02, 0.02)
185: angle (-58.001, 253.644, 45.410) (-57.997, 253.659, 45.411) ( 0.01, 0.01, 0.00)
185: torsion (-14.088, -14.246, 55.093) (-14.087, -14.246, 55.103) ( 0.00, 0.01, 0.02)
185: oop ( -0.043, -0.038, 0.154) ( -0.037, -0.032, 0.132) ( 0.03, 0.02, 0.34)
185: vdw (-18.489, -36.000, -16.693) (-18.488, -35.999, -16.693) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 6 (-144.386, -274.299, -65.742) (-144.318, -274.236, -65.806) ( 0.05, 0.02, 0.10)
185: bond ( 24.508, -14.699, 2.276) ( 24.539, -14.671, 2.278) ( 0.13, 0.19, 0.12)
185: angle (-110.762, -191.038, -70.306) (-110.747, -191.026, -70.305) ( 0.01, 0.01, 0.00)
185: torsion ( -6.352, -6.639, 30.953) ( -6.351, -6.638, 30.969) ( 0.01, 0.01, 0.05)
185: oop ( -0.117, -0.124, 0.529) ( -0.098, -0.104, 0.445) ( 0.22, 0.25, 4.46)
185: vdw (-51.662, -61.799, -29.194) (-51.661, -61.798, -29.193) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 7 (122.317, 204.297, 91.404) (122.354, 204.333, 91.400) ( 0.03, 0.02, 0.00)
185: bond (-59.287, 40.804, -39.722) (-59.267, 40.822, -39.705) ( 0.03, 0.04, 0.04)
185: angle (169.152, 160.163, 141.143) (169.162, 160.174, 141.153) ( 0.01, 0.01, 0.01)
185: torsion ( 11.730, 31.489, -2.761) ( 11.730, 31.488, -2.760) ( 0.00, 0.00, 0.02)
185: oop ( -0.052, -0.048, 0.202) ( -0.044, -0.041, 0.170) ( 0.04, 0.04, 0.63)
185: vdw ( 0.773, -28.111, -7.459) ( 0.773, -28.110, -7.459) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 8 (203.160, -45.288, -431.202) (202.847, -45.562, -429.849) ( 0.15, 0.61, 0.31)
185: bond ( 95.715, 18.633, -250.426) ( 95.719, 18.665, -250.410) ( 0.00, 0.17, 0.01)
185: angle (101.532, -91.827, -165.456) (101.541, -91.824, -165.450) ( 0.01, 0.00, 0.00)
185: torsion ( 13.941, 3.202, -5.164) ( 13.941, 3.202, -5.161) ( 0.00, 0.01, 0.05)
185: oop ( 2.059, 1.964, -8.438) ( 1.732, 1.654, -7.110) (15.90, 15.77, 15.74)
185: vdw (-10.088, 22.740, -1.718) (-10.086, 22.741, -1.718) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 9 (-119.586, -4.170, 306.701) (-119.558, -4.136, 306.738) ( 0.02, 0.82, 0.01)
185: bond (-74.362, -193.521, 251.137) (-74.343, -193.499, 251.163) ( 0.03, 0.01, 0.01)
185: angle (-42.941, 160.865, 63.012) (-42.932, 160.877, 63.023) ( 0.02, 0.01, 0.02)
185: torsion ( 3.312, 2.617, 2.887) ( 3.313, 2.617, 2.887) ( 0.01, 0.01, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -5.595, 25.869, -10.335) ( -5.595, 25.869, -10.335) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 10 ( 1.128, -17.670, 8.275) ( 1.188, -17.614, 8.174) ( 5.31, 0.31, 1.23)
185: bond (-74.691, -54.906, -31.978) (-74.672, -54.888, -31.960) ( 0.03, 0.03, 0.06)
185: angle ( 57.560, 23.646, 21.495) ( 57.570, 23.656, 21.502) ( 0.02, 0.04, 0.03)
185: torsion ( -0.752, -2.541, 6.822) ( -0.753, -2.542, 6.822) ( 0.05, 0.04, 0.01)
185: oop ( -0.164, -0.141, 0.673) ( -0.133, -0.114, 0.545) ( 0.51, 0.38, 8.62)
185: vdw ( 19.175, 16.273, 11.263) ( 19.176, 16.274, 11.263) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 11 ( 7.300, -10.594, -0.715) ( 7.342, -10.551, -0.744) ( 0.59, 0.40, 2.08)
185: bond ( 70.242, -27.806, 10.923) ( 70.262, -27.788, 10.941) ( 0.03, 0.06, 0.17)
185: angle (-42.172, 23.429, -1.074) (-42.163, 23.439, -1.067) ( 0.02, 0.04, 0.67)
185: torsion ( 0.776, 0.111, -5.336) ( 0.776, 0.112, -5.332) ( 0.02, 0.01, 0.06)
185: oop ( -0.068, -0.069, 0.306) ( -0.055, -0.056, 0.248) ( 0.09, 0.09, 1.78)
185: vdw (-21.478, -6.259, -5.534) (-21.477, -6.258, -5.534) ( 0.00, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 12 (-347.962, -83.970, -34.862) (-347.919, -83.904, -34.737) ( 0.01, 0.08, 0.36)
185: bond (-95.159, 57.313, -18.541) (-95.123, 57.343, -18.539) ( 0.04, 0.05, 0.01)
185: angle (-217.544, -227.821, 8.524) (-217.526, -227.800, 8.524) ( 0.01, 0.01, 0.00)
185: torsion ( 0.732, -1.049, -7.161) ( 0.733, -1.048, -7.131) ( 0.03, 0.07, 0.43)
185: oop ( 0.065, -0.091, -0.610) ( 0.054, -0.078, -0.517) ( 0.07, 0.12, 5.67)
185: vdw (-36.057, 87.678, -17.073) (-36.056, 87.680, -17.073) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 13 (-47.159, 1.404, -6.248) (-47.121, 1.446, -6.216) ( 0.08, 2.99, 0.52)
185: bond ( 4.431, -78.812, 12.662) ( 4.458, -78.785, 12.664) ( 0.61, 0.03, 0.01)
185: angle (-82.462, 46.267, -15.546) (-82.451, 46.280, -15.546) ( 0.01, 0.03, 0.00)
185: torsion ( 0.144, -0.241, -1.412) ( 0.144, -0.240, -1.388) ( 0.00, 0.01, 1.66)
185: oop ( -0.002, 0.003, 0.018) ( -0.003, 0.004, 0.025) ( 0.00, 0.00, 0.01)
185: vdw ( 30.730, 34.187, -1.971) ( 30.731, 34.188, -1.971) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 14 ( 96.852, 4.630, 8.342) ( 96.892, 4.670, 8.379) ( 0.04, 0.87, 0.43)
185: bond (-81.099, -19.893, -5.762) (-81.075, -19.864, -5.760) ( 0.03, 0.15, 0.03)
185: angle ( 84.801, 33.466, 4.032) ( 84.815, 33.475, 4.033) ( 0.02, 0.03, 0.01)
185: torsion ( 0.104, -0.149, -0.999) ( 0.104, -0.149, -0.979) ( 0.00, 0.01, 2.05)
185: oop ( 0.008, -0.012, -0.078) ( 0.007, -0.010, -0.064) ( 0.00, 0.00, 0.10)
185: vdw ( 93.038, -8.781, 11.149) ( 93.040, -8.782, 11.149) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 15 ( 24.690, -95.271, 15.467) ( 24.730, -95.231, 15.482) ( 0.16, 0.04, 0.10)
185: bond ( -7.132, 82.507, -13.213) ( -7.103, 82.532, -13.212) ( 0.40, 0.03, 0.01)
185: angle ( -4.266, -90.118, 13.138) ( -4.256, -90.105, 13.138) ( 0.23, 0.01, 0.00)
185: torsion ( 0.185, -0.262, -1.771) ( 0.185, -0.261, -1.751) ( 0.00, 0.01, 1.16)
185: oop ( -0.005, 0.007, 0.047) ( -0.004, 0.006, 0.039) ( 0.00, 0.00, 0.04)
185: vdw ( 35.908, -87.405, 17.267) ( 35.909, -87.403, 17.267) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 16 (-14.226, 47.407, -7.376) (-14.186, 47.450, -7.339) ( 0.27, 0.09, 0.50)
185: bond ( 79.107, 23.236, 4.878) ( 79.134, 23.262, 4.880) ( 0.03, 0.11, 0.03)
185: angle (-66.419, 62.051, -14.039) (-66.406, 62.063, -14.039) ( 0.02, 0.02, 0.00)
185: torsion ( 0.056, -0.204, -1.211) ( 0.056, -0.203, -1.189) ( 0.00, 0.01, 1.85)
185: oop ( -0.002, 0.001, 0.008) ( -0.003, 0.003, 0.021) ( 0.00, 0.00, 0.01)
185: vdw (-26.968, -37.677, 2.988) (-26.968, -37.676, 2.988) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 17 (-39.515, 382.680, -63.790) (-39.454, 382.721, -63.819) ( 0.16, 0.01, 0.04)
185: bond (-133.796, 87.788, -25.421) (-133.762, 87.821, -25.419) ( 0.03, 0.04, 0.01)
185: angle (188.007, 285.937, -24.977) (188.027, 285.953, -24.977) ( 0.01, 0.01, 0.00)
185: torsion ( 0.382, -0.385, -2.583) ( 0.383, -0.384, -2.558) ( 0.01, 0.02, 0.99)
185: oop ( -0.021, 0.035, 0.233) ( -0.016, 0.027, 0.176) ( 0.01, 0.03, 1.31)
185: vdw (-94.088, 9.305, -11.042) (-94.085, 9.305, -11.042) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 18 (212.966, -78.853, 86.599) (213.063, -78.852, 86.189) ( 0.05, 0.00, 0.47)
185: bond ( 32.722, -204.290, 33.509) ( 32.759, -204.250, 33.510) ( 0.11, 0.02, 0.00)
185: angle (159.584, 163.634, -10.633) (159.597, 163.653, -10.632) ( 0.01, 0.01, 0.01)
185: torsion ( -5.949, 8.499, 59.353) ( -5.949, 8.500, 59.376) ( 0.00, 0.01, 0.04)
185: oop ( -0.214, 0.297, 2.136) ( -0.168, 0.239, 1.700) ( 0.99, 1.74, 20.41)
185: vdw ( 26.823, -46.995, 2.235) ( 26.824, -46.994, 2.235) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 19 (1019.396, 300.440, 81.714) (1019.454, 300.455, 81.497) ( 0.01, 0.00, 0.27)
185: bond (111.633, 0.358, 7.479) (111.661, 0.396, 7.479) ( 0.03, 1.35, 0.00)
185: angle (888.998, 300.890, 82.517) (889.014, 300.903, 82.518) ( 0.00, 0.00, 0.00)
185: torsion ( -0.754, 0.132, 4.980) ( -0.754, 0.133, 4.992) ( 0.00, 0.00, 0.25)
185: oop ( -0.014, 0.046, 0.300) ( -0.002, 0.010, 0.069) ( 0.02, 0.17, 6.96)
185: vdw ( 19.534, -0.986, -13.562) ( 19.534, -0.986, -13.562) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 20 (-388.615, -447.620, 27.265) (-388.593, -447.552, 27.475) ( 0.01, 0.02, 0.77)
185: bond (187.005, -176.800, 44.071) (187.029, -176.769, 44.073) ( 0.01, 0.02, 0.00)
185: angle (-578.131, -267.848, -1.152) (-578.119, -267.841, -1.153) ( 0.00, 0.00, 0.03)
185: torsion ( 0.858, -2.027, -13.278) ( 0.858, -2.026, -13.269) ( 0.01, 0.01, 0.06)
185: oop ( 0.040, -0.081, -0.537) ( 0.027, -0.051, -0.337) ( 0.05, 0.25, 10.76)
185: vdw ( 1.612, -0.864, -1.840) ( 1.612, -0.864, -1.840) ( 0.01, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 21 (-794.623, -314.468, -466.439) (-794.605, -314.423, -466.288) ( 0.00, 0.01, 0.03)
185: bond (-161.101, 6.643, -48.436) (-161.085, 6.666, -48.428) ( 0.01, 0.34, 0.02)
185: angle (-581.286, -318.955, -397.058) (-581.278, -318.953, -397.054) ( 0.00, 0.00, 0.00)
185: torsion ( 3.410, -0.722, -12.178) ( 3.410, -0.722, -12.176) ( 0.00, 0.01, 0.02)
185: oop ( 0.022, -0.047, -0.324) ( 0.014, -0.027, -0.187) ( 0.02, 0.10, 4.46)
185: vdw (-55.668, -1.388, -8.443) (-55.666, -1.388, -8.443) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 22 (-105.736, 234.763, 265.708) (-105.719, 234.782, 265.709) ( 0.02, 0.01, 0.00)
185: bond ( 86.180, 110.253, 19.659) ( 86.189, 110.267, 19.659) ( 0.01, 0.01, 0.00)
185: angle ( 55.099, -87.896, 251.431) ( 55.101, -87.895, 251.433) ( 0.00, 0.00, 0.00)
185: torsion ( -1.509, 0.859, 1.795) ( -1.509, 0.859, 1.795) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw (-245.506, 211.547, -7.177) (-245.500, 211.551, -7.178) ( 0.00, 0.00, 0.01)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 23 (-22.924, 48.489, 2.238) (-22.916, 48.496, 2.254) ( 0.03, 0.01, 0.74)
185: bond ( 13.208, 12.111, 5.841) ( 13.216, 12.117, 5.843) ( 0.06, 0.05, 0.03)
185: angle (-43.891, 47.393, 0.985) (-43.889, 47.395, 0.985) ( 0.01, 0.00, 0.01)
185: torsion ( 0.664, 0.643, -2.841) ( 0.664, 0.644, -2.838) ( 0.01, 0.01, 0.12)
185: oop ( 0.018, 0.019, -0.080) ( 0.016, 0.016, -0.069) ( 0.00, 0.01, 0.09)
185: vdw ( 7.076, -11.676, -1.667) ( 7.077, -11.676, -1.667) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 24 ( -7.837, -44.589, 4.424) ( -7.833, -44.576, 4.426) ( 0.06, 0.03, 0.05)
185: bond ( -6.253, -34.723, 4.129) ( -6.253, -34.710, 4.129) ( 0.00, 0.04, 0.00)
185: angle ( -4.590, 0.221, -5.090) ( -4.587, 0.221, -5.088) ( 0.07, 0.00, 0.05)
185: torsion ( 0.281, -1.964, -16.082) ( 0.280, -1.964, -16.083) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 2.725, -8.123, 21.468) ( 2.726, -8.123, 21.468) ( 0.04, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 25 ( 6.785, -15.171, 48.550) ( 6.791, -15.167, 48.560) ( 0.08, 0.03, 0.02)
185: bond ( 22.381, 13.458, 37.096) ( 22.384, 13.459, 37.105) ( 0.01, 0.01, 0.02)
185: angle (-15.995, 32.011, -1.965) (-15.993, 32.013, -1.964) ( 0.01, 0.01, 0.04)
185: torsion ( -6.680, -21.602, 11.866) ( -6.681, -21.603, 11.866) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 7.079, -39.037, 1.553) ( 7.080, -39.036, 1.553) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 26 ( 21.953, -18.144, -48.857) ( 21.956, -18.136, -48.846) ( 0.01, 0.04, 0.02)
185: bond ( 8.565, -18.256, -28.608) ( 8.566, -18.252, -28.599) ( 0.01, 0.02, 0.03)
185: angle ( -5.074, -43.418, 26.189) ( -5.072, -43.416, 26.189) ( 0.03, 0.01, 0.00)
185: torsion ( 9.100, -0.002, 2.727) ( 9.100, -0.002, 2.727) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 9.362, 43.533, -49.165) ( 9.362, 43.534, -49.164) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 27 (-32.837, 20.876, -23.101) (-32.827, 20.882, -23.098) ( 0.03, 0.03, 0.02)
185: bond (-33.689, 24.661, -9.207) (-33.681, 24.666, -9.207) ( 0.03, 0.02, 0.00)
185: angle ( 4.466, 3.179, -7.826) ( 4.467, 3.180, -7.823) ( 0.03, 0.05, 0.04)
185: torsion ( -3.400, -6.881, -5.998) ( -3.400, -6.881, -5.998) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -0.214, -0.083, -0.070) ( -0.214, -0.083, -0.070) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 28 ( 29.459, 32.359, 5.387) ( 29.468, 32.365, 5.391) ( 0.03, 0.02, 0.08)
185: bond ( 32.279, 25.004, 10.637) ( 32.287, 25.009, 10.638) ( 0.02, 0.02, 0.01)
185: angle ( 2.262, -0.130, -6.570) ( 2.263, -0.129, -6.566) ( 0.04, 0.02, 0.05)
185: torsion ( -4.847, 5.257, 2.351) ( -4.847, 5.257, 2.351) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -0.236, 2.228, -1.031) ( -0.236, 2.228, -1.031) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 29 ( 23.800, -9.730, 23.722) ( 23.807, -9.723, 23.727) ( 0.03, 0.07, 0.02)
185: bond ( 31.491, -22.473, 25.990) ( 31.497, -22.470, 25.994) ( 0.02, 0.01, 0.02)
185: angle (-10.048, -31.603, -15.144) (-10.047, -31.601, -15.143) ( 0.01, 0.01, 0.01)
185: torsion ( -0.676, 0.286, 1.067) ( -0.676, 0.286, 1.066) ( 0.01, 0.00, 0.05)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 3.033, 44.061, 11.809) ( 3.033, 44.062, 11.809) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 30 ( 15.633, 15.357, -37.055) ( 15.637, 15.361, -37.045) ( 0.03, 0.02, 0.03)
185: bond ( 19.159, 16.724, -32.895) ( 19.161, 16.726, -32.887) ( 0.01, 0.01, 0.03)
185: angle ( -3.819, -4.250, -4.386) ( -3.817, -4.248, -4.385) ( 0.05, 0.04, 0.03)
185: torsion ( -1.276, 1.541, 0.040) ( -1.276, 1.540, 0.040) ( 0.02, 0.03, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 1.569, 1.342, 0.187) ( 1.569, 1.342, 0.187) ( 0.01, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 31 (-19.753, 28.914, 24.017) (-19.748, 28.922, 24.022) ( 0.02, 0.03, 0.02)
185: bond (-13.995, 29.540, 23.071) (-13.993, 29.547, 23.075) ( 0.01, 0.03, 0.02)
185: angle (-27.081, -2.299, -13.480) (-27.079, -2.298, -13.479) ( 0.01, 0.04, 0.01)
185: torsion ( 0.414, -1.810, 2.570) ( 0.414, -1.810, 2.569) ( 0.00, 0.01, 0.02)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 20.909, 3.483, 11.857) ( 20.910, 3.483, 11.857) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 32 (-22.297, -33.757, -28.551) (-22.289, -33.748, -28.549) ( 0.03, 0.03, 0.01)
185: bond (-25.733, -29.234, -5.362) (-25.727, -29.226, -5.362) ( 0.02, 0.03, 0.00)
185: angle ( 19.085, -16.487, -1.723) ( 19.086, -16.485, -1.721) ( 0.01, 0.01, 0.11)
185: torsion ( 3.333, 1.004, -21.468) ( 3.333, 1.004, -21.468) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw (-18.982, 10.960, 0.002) (-18.982, 10.960, 0.002) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 33 (-12.011, 7.338, 43.758) (-12.007, 7.343, 43.768) ( 0.03, 0.07, 0.02)
185: bond (-11.801, 20.330, 32.128) (-11.800, 20.334, 32.137) ( 0.01, 0.02, 0.03)
185: angle ( 16.633, 4.884, 3.016) ( 16.635, 4.886, 3.016) ( 0.01, 0.03, 0.03)
185: torsion ( -7.580, -17.156, 8.071) ( -7.580, -17.155, 8.072) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -9.262, -0.721, 0.543) ( -9.262, -0.721, 0.543) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 34 ( 11.313, 44.694, -21.813) ( 11.315, 44.701, -21.804) ( 0.02, 0.01, 0.04)
185: bond ( -1.579, 24.927, -33.437) ( -1.579, 24.932, -33.428) ( 0.01, 0.02, 0.03)
185: angle ( 11.630, 2.486, 1.305) ( 11.633, 2.487, 1.306) ( 0.02, 0.05, 0.05)
185: torsion ( 4.701, 17.021, 12.473) ( 4.701, 17.021, 12.473) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -3.440, 0.260, -2.154) ( -3.440, 0.260, -2.154) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 35 ( -0.828, -5.232, -0.655) ( -0.821, -5.219, -0.641) ( 0.59, 0.24, 0.91)
185: bond ( -3.744, -5.083, 0.375) ( -3.739, -5.074, 0.375) ( 0.14, 0.19, 0.00)
185: angle ( 2.261, -1.631, 0.531) ( 2.264, -1.629, 0.531) ( 0.12, 0.08, 0.00)
185: torsion ( 0.141, -0.201, -1.325) ( 0.141, -0.201, -1.320) ( 0.00, 0.00, 0.39)
185: oop ( 0.005, -0.007, -0.043) ( 0.004, -0.005, -0.034) ( 0.00, 0.00, 0.04)
185: vdw ( 0.510, 1.690, -0.193) ( 0.510, 1.690, -0.193) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 36 (-26.249, 5.898, -5.175) (-26.234, 5.903, -5.171) ( 0.06, 0.07, 0.08)
185: bond (-29.191, 3.711, -3.730) (-29.177, 3.711, -3.730) ( 0.05, 0.01, 0.01)
185: angle ( 0.259, 1.789, -0.245) ( 0.259, 1.793, -0.245) ( 0.00, 0.22, 0.00)
185: torsion ( 0.150, -0.213, -1.393) ( 0.150, -0.213, -1.388) ( 0.00, 0.00, 0.34)
185: oop ( -0.001, 0.001, 0.007) ( -0.001, 0.001, 0.006) ( 0.00, 0.00, 0.00)
185: vdw ( 2.534, 0.611, 0.186) ( 2.534, 0.612, 0.186) ( 0.00, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 37 (-14.760, 22.916, -4.947) (-14.755, 22.930, -4.936) ( 0.04, 0.06, 0.22)
185: bond (-12.077, 26.778, -5.388) (-12.074, 26.791, -5.387) ( 0.02, 0.05, 0.01)
185: angle ( -2.847, -1.306, -0.117) ( -2.843, -1.305, -0.117) ( 0.12, 0.05, 0.00)
185: torsion ( -0.021, 0.028, 0.184) ( -0.021, 0.028, 0.189) ( 0.00, 0.00, 0.09)
185: oop ( 0.004, -0.005, -0.036) ( 0.003, -0.005, -0.030) ( 0.00, 0.00, 0.02)
185: vdw ( 0.181, -2.579, 0.409) ( 0.181, -2.579, 0.409) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 38 ( 1.676, 4.570, 2.504) ( 1.683, 4.583, 2.523) ( 0.40, 0.29, 0.76)
185: bond ( 3.709, 4.859, -0.358) ( 3.715, 4.869, -0.358) ( 0.15, 0.19, 0.00)
185: angle ( -0.235, 0.177, 0.010) ( -0.232, 0.178, 0.010) ( 0.06, 0.02, 0.00)
185: torsion ( -0.300, 0.446, 2.942) ( -0.300, 0.446, 2.947) ( 0.00, 0.01, 0.18)
185: oop ( 0.007, -0.011, -0.070) ( 0.006, -0.009, -0.056) ( 0.00, 0.00, 0.10)
185: vdw ( -1.505, -0.901, -0.020) ( -1.505, -0.901, -0.020) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 39 (346.901, -95.929, -20.455) (346.888, -95.873, -20.204) ( 0.00, 0.06, 1.23)
185: bond ( 22.848, 82.013, -8.313) ( 22.850, 82.033, -8.313) ( 0.01, 0.02, 0.00)
185: angle ( 43.123, -11.220, 7.821) ( 43.127, -11.220, 7.821) ( 0.01, 0.00, 0.00)
185: torsion ( 2.724, -3.366, -25.736) ( 2.724, -3.366, -25.730) ( 0.00, 0.00, 0.02)
185: oop ( 0.108, -0.137, -1.058) ( 0.082, -0.105, -0.811) ( 0.28, 0.44, 23.28)
185: vdw (278.098, -163.217, 6.830) (278.106, -163.215, 6.829) ( 0.00, 0.00, 0.01)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: ok 28 # gradients
185: ok 29 # energy
185:
185: V A L I D A T E G R A D I E N T S
185:
185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
185: ----------------------------------------------------------------------------------------
185: 1 (-163.075, -474.890, -57.206) (-163.047, -474.859, -57.180) ( 0.02, 0.01, 0.04)
185: bond ( 10.155, 19.969, 0.323) ( 10.175, 19.991, 0.338) ( 0.19, 0.11, 0.49)
185: angle (-166.513, -477.310, -56.180) (-166.506, -477.302, -56.172) ( 0.00, 0.00, 0.01)
185: torsion ( 7.010, -4.799, 10.158) ( 7.011, -4.798, 10.160) ( 0.02, 0.02, 0.02)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw (-13.727, -12.750, -11.507) (-13.727, -12.750, -11.507) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 2 (-185.923, 62.793, 314.602) (-185.888, 62.822, 314.635) ( 0.02, 0.05, 0.01)
185: bond ( 28.291, -13.551, 9.130) ( 28.313, -13.535, 9.151) ( 0.08, 0.11, 0.23)
185: angle (-187.741, 52.878, 312.514) (-187.730, 52.889, 312.523) ( 0.01, 0.02, 0.00)
185: torsion (-17.771, 15.168, -1.323) (-17.770, 15.170, -1.320) ( 0.01, 0.02, 0.21)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -8.702, 8.298, -5.719) ( -8.702, 8.298, -5.719) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 3 (145.042, 279.559, -217.864) (145.366, 274.911, -220.980) ( 0.22, 1.66, 1.43)
185: bond (-10.523, -16.759, 19.236) (-10.498, -16.741, 19.252) ( 0.24, 0.11, 0.08)
185: angle (141.977, 95.083, -322.895) (141.986, 95.092, -322.885) ( 0.01, 0.01, 0.00)
185: torsion ( 12.311, 190.496, 93.133) ( 12.311, 190.498, 93.135) ( 0.00, 0.00, 0.00)
185: oop ( -1.275, 9.366, 7.168) ( -0.986, 4.689, 4.023) (22.68, 49.94, 43.87)
185: vdw ( 2.553, 1.373, -14.505) ( 2.553, 1.373, -14.505) ( 0.01, 0.02, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 4 (-11.121, 280.261, 332.746) (-11.095, 280.289, 332.776) ( 0.24, 0.01, 0.01)
185: bond ( 3.052, -16.442, -9.180) ( 3.067, -16.423, -9.158) ( 0.51, 0.11, 0.24)
185: angle (-10.957, 275.042, 333.586) (-10.947, 275.050, 333.593) ( 0.08, 0.00, 0.00)
185: torsion ( 2.849, 6.311, -2.954) ( 2.851, 6.313, -2.954) ( 0.06, 0.03, 0.02)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -6.066, 15.350, 11.294) ( -6.066, 15.350, 11.295) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 5 (-407.180, -1026.420, -543.624) (-403.176, -1014.002, -526.936) ( 0.98, 1.21, 3.07)
185: bond ( 44.303, -89.317, -58.711) ( 44.329, -89.299, -58.699) ( 0.06, 0.02, 0.02)
185: angle (-180.234, -528.382, 114.838) (-180.225, -528.371, 114.849) ( 0.01, 0.00, 0.01)
185: torsion (-216.277, -471.062, -553.300) (-216.275, -471.062, -553.302) ( 0.00, 0.00, 0.00)
185: oop ( -9.806, -26.602, -41.203) ( -5.841, -14.216, -24.535) (40.44, 46.56, 40.45)
185: vdw (-45.164, 88.944, -5.248) (-45.164, 88.946, -5.248) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 6 (561.543, 698.044, 129.649) (556.715, 692.073, 124.218) ( 0.86, 0.86, 4.19)
185: bond (-28.103, -57.233, 82.338) (-28.077, -57.213, 82.346) ( 0.09, 0.04, 0.01)
185: angle (281.089, 416.870, -172.124) (281.096, 416.881, -172.117) ( 0.00, 0.00, 0.00)
185: torsion (240.406, 261.628, 254.450) (240.408, 261.630, 254.450) ( 0.00, 0.00, 0.00)
185: oop ( 14.615, 15.383, 18.011) ( 9.750, 9.378, 12.564) (33.29, 39.04, 30.25)
185: vdw ( 53.537, 61.395, -53.026) ( 53.537, 61.396, -53.025) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 7 (-662.354, -111.205, 141.994) (-657.360, -112.857, 138.909) ( 0.75, 1.49, 2.17)
185: bond (-168.069, -26.034, 8.805) (-168.042, -26.012, 8.811) ( 0.02, 0.09, 0.07)
185: angle (-336.147, -93.011, 9.328) (-336.136, -93.002, 9.334) ( 0.00, 0.01, 0.07)
185: torsion (-252.846, -13.122, 139.543) (-252.846, -13.121, 139.537) ( 0.00, 0.01, 0.00)
185: oop (-15.508, 5.435, 12.366) (-10.554, 3.749, 9.275) (31.95, 31.02, 25.00)
185: vdw (110.216, 15.528, -28.048) (110.219, 15.529, -28.048) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 8 (250.136, -518.519, 549.490) (247.415, -515.289, 546.478) ( 1.09, 0.62, 0.55)
185: bond ( 1.458, 71.116, 68.487) ( 1.475, 71.143, 68.499) ( 1.21, 0.04, 0.02)
185: angle (154.409, -485.366, 569.972) (154.424, -485.348, 569.983) ( 0.01, 0.00, 0.00)
185: torsion ( 34.783, -7.281, -106.662) ( 34.783, -7.282, -106.665) ( 0.00, 0.01, 0.00)
185: oop ( 10.990, -10.864, 8.861) ( 8.236, -7.681, 5.829) (25.06, 29.30, 34.22)
185: vdw ( 48.496, -86.123, 8.832) ( 48.497, -86.121, 8.832) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 9 (439.497, 441.908, -1179.811) (434.517, 434.975, -1176.814) ( 1.13, 1.57, 0.25)
185: bond ( 61.002, 37.800, -126.985) ( 61.019, 37.811, -126.957) ( 0.03, 0.03, 0.02)
185: angle (488.272, 508.141, -851.857) (488.299, 508.158, -851.826) ( 0.01, 0.00, 0.00)
185: torsion (-69.212, -104.841, -271.849) (-69.215, -104.847, -271.852) ( 0.00, 0.01, 0.00)
185: oop ( 11.805, 20.515, -8.930) ( 6.784, 13.558, -5.990) (42.54, 33.91, 32.92)
185: vdw (-52.371, -19.707, 79.811) (-52.370, -19.705, 79.812) ( 0.00, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 10 (-310.545, -438.789, 1524.655) (-310.723, -442.223, 1511.710) ( 0.06, 0.78, 0.85)
185: bond ( 70.628, 28.998, 6.944) ( 70.646, 29.024, 6.955) ( 0.03, 0.09, 0.16)
185: angle (-393.833, -564.110, 1041.613) (-393.811, -564.068, 1041.665) ( 0.01, 0.01, 0.01)
185: torsion (107.997, 97.872, 391.223) (107.999, 97.871, 391.223) ( 0.00, 0.00, 0.00)
185: oop ( 1.581, 10.950, 33.987) ( 1.357, 7.451, 20.979) (14.16, 31.96, 38.27)
185: vdw (-96.918, -12.500, 50.888) (-96.915, -12.500, 50.888) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 11 (425.491, 106.564, -171.779) (386.458, 106.281, -139.633) ( 9.17, 0.27, 18.71)
185: bond ( -9.197, 36.479, 4.844) ( -9.178, 36.501, 4.864) ( 0.21, 0.06, 0.39)
185: angle (256.003, 82.383, -340.147) (256.014, 82.397, -340.136) ( 0.00, 0.02, 0.00)
185: torsion (109.631, 15.471, 237.942) (109.634, 15.472, 237.944) ( 0.00, 0.01, 0.00)
185: oop ( 63.741, -19.452, -68.052) ( 24.674, -19.772, -35.939) (61.29, 1.65, 47.19)
185: vdw ( 5.314, -8.316, -6.366) ( 5.314, -8.316, -6.366) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 12 (149.932, -39.572, -344.415) (149.960, -39.544, -344.384) ( 0.02, 0.07, 0.01)
185: bond ( -4.442, 1.405, 6.036) ( -4.425, 1.422, 6.058) ( 0.40, 1.19, 0.36)
185: angle (150.728, -38.064, -341.656) (150.736, -38.055, -341.647) ( 0.01, 0.02, 0.00)
185: torsion ( 2.661, 10.075, -1.921) ( 2.662, 10.077, -1.921) ( 0.05, 0.02, 0.03)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 0.986, -12.988, -6.874) ( 0.986, -12.988, -6.874) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 13 (-71.366, -3248.159, 6275.535) ( 18.746, -3255.267, 6213.962) (126.27, 0.22, 0.98)
185: bond (-24.751, -1.393, -11.881) (-24.732, -1.375, -11.844) ( 0.08, 1.31, 0.31)
185: angle ( 96.308, -3293.527, 6182.157) ( 96.347, -3293.377, 6182.697) ( 0.04, 0.00, 0.01)
185: torsion ( 35.429, -20.000, -40.923) ( 35.428, -19.999, -40.925) ( 0.00, 0.00, 0.01)
185: oop (-188.460, 78.650, 129.944) (-98.405, 71.374, 67.796) (47.78, 9.25, 47.83)
185: vdw ( 10.107, -11.890, 16.238) ( 10.108, -11.890, 16.238) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 14 (-2429.877, -941.912, -3598.395) (-2440.493, -931.780, -3592.480) ( 0.44, 1.08, 0.16)
185: bond ( 5.843, 7.534, -6.324) ( 5.851, 7.567, -6.314) ( 0.13, 0.44, 0.16)
185: angle (-2494.865, -915.953, -3613.099) (-2494.774, -915.935, -3612.911) ( 0.00, 0.00, 0.01)
185: torsion ( 12.549, 10.708, 27.711) ( 12.517, 10.708, 27.682) ( 0.25, 0.00, 0.10)
185: oop ( 38.865, -36.829, -21.148) ( 28.182, -26.749, -15.402) (27.49, 27.37, 27.17)
185: vdw ( 7.730, -7.371, 14.464) ( 7.730, -7.371, 14.465) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 15 (2275.150, 4110.172, -2528.710) (2235.661, 4108.150, -2502.586) ( 1.74, 0.05, 1.03)
185: bond ( -0.918, -0.369, -1.437) ( -0.909, -0.368, -1.414) ( 0.86, 0.06, 1.58)
185: angle (2212.532, 4119.830, -2494.022) (2212.617, 4120.053, -2493.951) ( 0.00, 0.01, 0.00)
185: torsion (-23.370, 9.163, 12.638) (-23.369, 9.163, 12.639) ( 0.00, 0.00, 0.00)
185: oop ( 82.164, -23.441, -46.720) ( 42.580, -25.687, -20.690) (48.18, 9.58, 55.71)
185: vdw ( 4.741, 4.990, 0.830) ( 4.742, 4.990, 0.830) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 16 ( 29.563, 159.802, -18.007) ( 29.576, 159.805, -18.005) ( 0.05, 0.00, 0.01)
185: bond ( 9.037, -1.524, -0.203) ( 9.050, -1.524, -0.203) ( 0.15, 0.03, 0.00)
185: angle ( 28.049, 169.417, -21.211) ( 28.049, 169.420, -21.210) ( 0.00, 0.00, 0.01)
185: torsion ( 0.210, 0.398, 6.373) ( 0.210, 0.398, 6.374) ( 0.00, 0.00, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -7.733, -8.489, -2.966) ( -7.733, -8.489, -2.966) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 17 (110.511, 89.033, -82.861) (110.514, 89.041, -82.852) ( 0.00, 0.01, 0.01)
185: bond ( 0.003, 1.672, 1.773) ( 0.003, 1.679, 1.780) ( 0.00, 0.39, 0.41)
185: angle (113.837, 88.441, -83.579) (113.839, 88.441, -83.577) ( 0.00, 0.00, 0.00)
185: torsion ( -2.557, 1.919, -1.806) ( -2.557, 1.919, -1.805) ( 0.01, 0.01, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -0.771, -2.999, 0.751) ( -0.771, -2.998, 0.751) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 18 (164.360, 93.375, 89.660) (164.363, 93.382, 89.669) ( 0.00, 0.01, 0.01)
185: bond ( 0.190, 3.711, -4.053) ( 0.190, 3.718, -4.045) ( 0.00, 0.17, 0.19)
185: angle (165.611, 99.178, 98.925) (165.613, 99.178, 98.927) ( 0.00, 0.00, 0.00)
185: torsion ( 3.499, -3.086, -2.672) ( 3.499, -3.086, -2.672) ( 0.01, 0.01, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -4.940, -6.429, -2.540) ( -4.939, -6.429, -2.540) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 19 ( 23.106, 96.329, 38.306) ( 23.112, 96.336, 38.316) ( 0.02, 0.01, 0.03)
185: bond ( 3.354, -4.340, 8.483) ( 3.355, -4.337, 8.493) ( 0.05, 0.06, 0.12)
185: angle ( 24.599, 88.887, 35.672) ( 24.602, 88.890, 35.672) ( 0.01, 0.00, 0.00)
185: torsion ( 9.356, -0.208, -3.802) ( 9.357, -0.207, -3.802) ( 0.01, 0.02, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw (-14.202, 11.990, -2.047) (-14.202, 11.990, -2.047) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 20 (106.847, 7.352, -6.537) (106.852, 7.358, -6.526) ( 0.00, 0.08, 0.17)
185: bond ( 0.265, 10.534, 16.212) ( 0.265, 10.538, 16.222) ( 0.00, 0.04, 0.06)
185: angle (116.143, 9.693, -8.196) (116.147, 9.694, -8.196) ( 0.00, 0.01, 0.01)
185: torsion (-14.500, -13.124, 8.762) (-14.500, -13.123, 8.762) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 4.940, 0.249, -23.314) ( 4.940, 0.249, -23.314) ( 0.02, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 21 (-53.936, 9.882, -76.119) (-53.930, 9.894, -76.116) ( 0.01, 0.13, 0.00)
185: bond ( -3.527, -8.677, 1.493) ( -3.525, -8.666, 1.493) ( 0.06, 0.13, 0.03)
185: angle (-62.327, 13.662, -67.852) (-62.324, 13.663, -67.850) ( 0.00, 0.00, 0.00)
185: torsion ( 9.678, -4.462, -3.046) ( 9.678, -4.462, -3.046) ( 0.00, 0.00, 0.02)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 2.240, 9.359, -6.714) ( 2.241, 9.359, -6.713) ( 0.02, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 22 (-78.890, -72.710, -158.807) (-78.878, -72.707, -158.804) ( 0.02, 0.00, 0.00)
185: bond ( 3.533, -1.023, -1.278) ( 3.545, -1.022, -1.276) ( 0.32, 0.09, 0.12)
185: angle (-82.209, -82.772, -162.066) (-82.208, -82.771, -162.064) ( 0.00, 0.00, 0.00)
185: torsion ( 0.249, 2.761, -1.520) ( 0.249, 2.761, -1.519) ( 0.00, 0.02, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -0.463, 8.324, 6.056) ( -0.463, 8.325, 6.056) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 23 ( 54.476, -88.167, -69.420) ( 54.480, -88.162, -69.409) ( 0.01, 0.01, 0.02)
185: bond ( -3.009, 4.808, -9.022) ( -3.008, 4.811, -9.012) ( 0.04, 0.06, 0.11)
185: angle ( 60.074, -98.874, -72.827) ( 60.076, -98.872, -72.827) ( 0.00, 0.00, 0.00)
185: torsion ( -1.594, -0.810, 0.099) ( -1.594, -0.810, 0.099) ( 0.03, 0.01, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -0.995, 6.710, 12.331) ( -0.995, 6.710, 12.331) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 24 ( 78.432, -9.054, -127.914) ( 78.437, -9.043, -127.911) ( 0.01, 0.13, 0.00)
185: bond ( 0.761, 1.681, 0.278) ( 0.763, 1.693, 0.278) ( 0.17, 0.67, 0.01)
185: angle ( 80.775, -14.566, -132.840) ( 80.777, -14.566, -132.837) ( 0.00, 0.00, 0.00)
185: torsion ( 0.481, -0.260, 0.258) ( 0.482, -0.259, 0.258) ( 0.02, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -3.585, 4.090, 4.389) ( -3.585, 4.090, 4.389) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 25 (-51.535, 44.398, 45.791) (-51.131, 44.805, 46.918) ( 0.78, 0.92, 2.46)
185: bond ( -5.493, -9.604, 5.333) ( -5.490, -9.595, 5.336) ( 0.06, 0.10, 0.05)
185: angle (-27.870, 8.136, -14.040) (-27.867, 8.137, -14.040) ( 0.01, 0.01, 0.00)
185: torsion (-20.060, 46.688, 63.308) (-20.060, 46.688, 63.309) ( 0.00, 0.00, 0.00)
185: oop ( -2.278, -2.485, -6.811) ( -1.880, -2.088, -5.689) (17.47, 15.96, 16.48)
185: vdw ( 4.166, 1.663, -1.999) ( 4.167, 1.663, -1.999) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 26 (139.004, -88.908, -249.742) (137.065, -87.642, -246.362) ( 1.39, 1.42, 1.35)
185: bond ( -4.791, -1.212, -2.309) ( -4.779, -1.211, -2.306) ( 0.24, 0.06, 0.12)
185: angle ( -5.602, -26.885, 25.728) ( -5.602, -26.882, 25.729) ( 0.00, 0.01, 0.00)
185: torsion (141.462, -55.192, -264.132) (141.462, -55.192, -264.135) ( 0.00, 0.00, 0.00)
185: oop ( 5.926, -3.391, -10.499) ( 3.975, -2.129, -7.119) (32.92, 37.22, 32.19)
185: vdw ( 2.008, -2.228, 1.470) ( 2.008, -2.228, 1.470) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 27 (-100.572, -46.189, 20.393) (-97.540, -41.908, 19.841) ( 3.01, 9.27, 2.70)
185: bond ( -2.799, 0.425, -11.770) ( -2.798, 0.426, -11.755) ( 0.03, 0.00, 0.12)
185: angle (-15.348, 37.830, 5.022) (-15.346, 37.831, 5.022) ( 0.01, 0.00, 0.00)
185: torsion (-75.920, -74.809, 15.364) (-75.922, -74.812, 15.364) ( 0.00, 0.00, 0.00)
185: oop ( -7.652, -11.933, 1.389) ( -4.622, -7.649, 0.823) (39.60, 35.90, 40.75)
185: vdw ( 1.147, 2.297, 10.387) ( 1.147, 2.297, 10.387) ( 0.02, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 28 (-336.241, 574.483, -339.541) (-334.757, 575.588, -337.085) ( 0.44, 0.19, 0.72)
185: bond ( 3.945, 0.719, -2.690) ( 3.955, 0.720, -2.685) ( 0.25, 0.03, 0.17)
185: angle (-310.864, 492.121, -326.047) (-310.851, 492.147, -326.037) ( 0.00, 0.01, 0.00)
185: torsion (-22.615, 92.362, -8.563) (-22.615, 92.362, -8.562) ( 0.00, 0.00, 0.01)
185: oop ( -4.712, -5.306, -8.363) ( -3.252, -4.227, -5.923) (30.98, 20.34, 29.17)
185: vdw ( -1.995, -5.414, 6.122) ( -1.995, -5.413, 6.122) ( 0.02, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 29 (-15.151, 2.263, 81.298) (-15.139, 2.270, 81.302) ( 0.08, 0.34, 0.00)
185: bond ( 19.096, 11.184, 2.759) ( 19.107, 11.188, 2.759) ( 0.05, 0.03, 0.01)
185: angle (-18.411, 8.591, 92.628) (-18.410, 8.594, 92.630) ( 0.01, 0.03, 0.00)
185: torsion ( -8.884, 12.396, 11.251) ( -8.884, 12.397, 11.251) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -6.952, -29.909, -25.340) ( -6.952, -29.908, -25.339) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 30 (-41.569, -30.088, 123.256) (-41.566, -30.074, 123.259) ( 0.01, 0.05, 0.00)
185: bond ( -0.641, 4.990, 0.937) ( -0.641, 5.004, 0.937) ( 0.02, 0.26, 0.05)
185: angle (-51.949, -30.836, 129.092) (-51.947, -30.835, 129.094) ( 0.00, 0.00, 0.00)
185: torsion ( 7.939, 0.218, 4.263) ( 7.940, 0.218, 4.263) ( 0.01, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 3.082, -4.461, -11.036) ( 3.082, -4.461, -11.036) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 31 (-92.387, 60.898, 62.401) (-92.381, 60.901, 62.412) ( 0.01, 0.01, 0.02)
185: bond ( 2.122, -1.132, 4.187) ( 2.125, -1.131, 4.197) ( 0.13, 0.07, 0.25)
185: angle (-96.594, 67.358, 67.047) (-96.591, 67.360, 67.047) ( 0.00, 0.00, 0.00)
185: torsion ( -1.211, -2.108, 0.045) ( -1.211, -2.108, 0.045) ( 0.01, 0.02, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 3.296, -3.220, -8.878) ( 3.296, -3.220, -8.878) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 32 ( 1.956, 69.960, 117.238) ( 1.968, 69.963, 117.241) ( 0.62, 0.01, 0.00)
185: bond ( -3.614, -1.283, 0.787) ( -3.602, -1.282, 0.788) ( 0.33, 0.12, 0.05)
185: angle ( 2.595, 69.724, 125.283) ( 2.595, 69.726, 125.285) ( 0.01, 0.00, 0.00)
185: torsion ( -1.096, 2.248, -1.352) ( -1.096, 2.249, -1.352) ( 0.01, 0.02, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 4.071, -0.730, -7.481) ( 4.071, -0.730, -7.481) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 33 ( 55.911, -53.509, -77.574) ( 55.901, -53.490, -77.584) ( 0.02, 0.04, 0.01)
185: bond ( 2.467, 6.482, -2.894) ( 2.470, 6.500, -2.890) ( 0.11, 0.29, 0.13)
185: angle ( 68.061, -54.217, -63.765) ( 68.059, -54.217, -63.767) ( 0.00, 0.00, 0.00)
185: torsion (-10.559, -0.725, -10.654) (-10.569, -0.725, -10.664) ( 0.10, 0.00, 0.10)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -4.059, -5.049, -0.262) ( -4.059, -5.049, -0.262) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: ok 30 # gradients
185: ok 31 # energy
185:
185: V A L I D A T E G R A D I E N T S
185:
185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
185: ----------------------------------------------------------------------------------------
185: 1 ( 76.598, -137.678, -29.141) ( 76.810, -137.346, -29.823) ( 0.28, 0.24, 2.34)
185: bond ( 90.698, 4.504, 26.887) ( 90.717, 4.522, 26.905) ( 0.02, 0.40, 0.07)
185: angle ( 1.623, -114.544, -45.076) ( 1.632, -114.533, -45.068) ( 0.56, 0.01, 0.02)
185: torsion ( -0.161, 1.696, 0.297) ( -0.162, 1.695, 0.296) ( 0.00, 0.09, 0.02)
185: oop ( -1.255, -2.021, 4.821) ( -1.071, -1.717, 4.113) (14.66, 15.01, 14.68)
185: vdw (-14.307, -27.313, -16.070) (-14.307, -27.312, -16.070) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 2 (-152.928, 235.846, 12.867) (-153.710, 234.463, 16.343) ( 0.51, 0.59, 27.02)
185: bond ( 18.688, 120.062, 50.687) ( 18.719, 120.102, 50.695) ( 0.16, 0.03, 0.02)
185: angle (-160.218, 103.423, 16.382) (-160.193, 103.435, 16.386) ( 0.02, 0.01, 0.03)
185: torsion ( 5.513, 10.248, -27.387) ( 5.513, 10.248, -27.383) ( 0.00, 0.00, 0.01)
185: oop ( 4.728, 8.056, -19.476) ( 3.891, 6.620, -16.015) (17.71, 17.82, 17.77)
185: vdw (-21.640, -5.943, -7.340) (-21.639, -5.943, -7.340) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 3 (-20.273, -42.385, 1.840) (-20.269, -42.372, 1.841) ( 0.02, 0.03, 0.07)
185: bond (-14.015, -41.334, 3.370) (-14.014, -41.322, 3.369) ( 0.01, 0.03, 0.00)
185: angle ( 3.142, -1.541, -5.821) ( 3.144, -1.541, -5.819) ( 0.08, 0.02, 0.04)
185: torsion ( -1.299, 0.808, 4.512) ( -1.299, 0.808, 4.511) ( 0.00, 0.00, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -8.100, -0.318, -0.220) ( -8.100, -0.318, -0.220) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 4 (-39.832, 20.635, 23.062) (-39.825, 20.640, 23.068) ( 0.02, 0.03, 0.03)
185: bond (-24.926, 24.974, 25.987) (-24.922, 24.978, 25.992) ( 0.02, 0.02, 0.02)
185: angle ( 15.098, 9.421, 5.421) ( 15.099, 9.423, 5.422) ( 0.01, 0.02, 0.03)
185: torsion ( 0.391, 2.228, -1.766) ( 0.391, 2.227, -1.766) ( 0.00, 0.02, 0.02)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw (-30.394, -15.988, -6.580) (-30.393, -15.988, -6.581) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 5 ( -7.315, 8.380, -46.059) ( -7.312, 8.382, -46.046) ( 0.04, 0.03, 0.03)
185: bond ( -4.168, 14.030, -42.962) ( -4.168, 14.031, -42.950) ( 0.00, 0.01, 0.03)
185: angle ( -2.135, -0.984, -0.114) ( -2.132, -0.982, -0.114) ( 0.13, 0.17, 0.00)
185: torsion ( 0.677, -4.782, -1.628) ( 0.677, -4.782, -1.628) ( 0.00, 0.01, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -1.689, 0.115, -1.355) ( -1.689, 0.115, -1.355) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 6 ( 4.958, 25.627, 23.772) ( 5.299, 26.233, 22.406) ( 6.88, 2.36, 5.74)
185: bond (-21.244, 25.105, 5.717) (-21.230, 25.124, 5.718) ( 0.06, 0.08, 0.02)
185: angle ( 48.589, 35.818, 23.035) ( 48.594, 35.820, 23.036) ( 0.01, 0.01, 0.01)
185: torsion ( 0.668, 0.795, -1.016) ( 0.668, 0.796, -1.015) ( 0.00, 0.01, 0.08)
185: oop ( -1.540, -2.789, 6.534) ( -1.219, -2.206, 5.165) (20.84, 20.91, 20.95)
185: vdw (-21.515, -33.302, -10.497) (-21.514, -33.301, -10.497) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 7 (334.388, -338.993, 147.058) (335.030, -337.932, 144.745) ( 0.19, 0.31, 1.57)
185: bond (245.959, -148.392, 15.324) (245.992, -148.360, 15.334) ( 0.01, 0.02, 0.06)
185: angle (112.192, -138.270, -14.395) (112.209, -138.258, -14.391) ( 0.02, 0.01, 0.03)
185: torsion (-32.536, -52.538, 128.814) (-32.536, -52.537, 128.821) ( 0.00, 0.00, 0.01)
185: oop ( -3.401, -6.088, 13.818) ( -2.811, -5.072, 11.483) (17.33, 16.68, 16.89)
185: vdw ( 12.174, 6.296, 3.499) ( 12.175, 6.296, 3.499) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 8 ( -8.811, 126.417, -29.683) ( -8.901, 126.178, -29.189) ( 1.03, 0.19, 1.66)
185: bond (-53.853, 48.848, 13.498) (-53.841, 48.858, 13.499) ( 0.02, 0.02, 0.00)
185: angle ( 9.070, 9.509, 1.761) ( 9.073, 9.511, 1.763) ( 0.03, 0.02, 0.07)
185: torsion ( 11.812, 29.617, -60.086) ( 11.812, 29.617, -60.084) ( 0.00, 0.00, 0.00)
185: oop ( 0.707, 1.694, -3.314) ( 0.601, 1.442, -2.824) ( 7.48, 14.87, 14.78)
185: vdw ( 23.453, 36.748, 18.458) ( 23.454, 36.749, 18.458) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 9 (-1129.448, 408.109, 803.258) (-1125.406, 411.794, 805.177) ( 0.36, 0.90, 0.24)
185: bond (-103.997, -219.107, -21.476) (-103.967, -219.084, -21.459) ( 0.03, 0.01, 0.08)
185: angle (-985.550, 675.773, 895.974) (-985.487, 675.798, 896.010) ( 0.01, 0.00, 0.00)
185: torsion (-26.441, -47.964, -67.461) (-26.439, -47.965, -67.460) ( 0.01, 0.00, 0.00)
185: oop (-14.976, -16.611, -10.251) (-11.030, -12.972, -8.386) (26.35, 21.91, 18.19)
185: vdw ( 1.516, 16.018, 6.470) ( 1.516, 16.018, 6.470) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 10 ( 8.029, -76.726, 190.394) ( 9.000, -73.463, 192.664) (12.09, 4.25, 1.19)
185: bond ( 15.804, -6.508, 213.853) ( 15.823, -6.489, 213.880) ( 0.12, 0.29, 0.01)
185: angle ( 9.137, -63.701, 54.991) ( 9.152, -63.687, 55.003) ( 0.17, 0.02, 0.02)
185: torsion (-28.028, -14.619, -75.931) (-28.027, -14.619, -75.931) ( 0.00, 0.00, 0.00)
185: oop ( -2.980, -7.720, -5.117) ( -2.045, -4.489, -2.888) (31.36, 41.85, 43.56)
185: vdw ( 14.096, 15.821, 2.599) ( 14.097, 15.821, 2.599) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 11 (544.685, -647.845, 1144.815) (544.894, -657.097, 1142.418) ( 0.04, 1.43, 0.21)
185: bond (-40.591, 144.077, -20.199) (-40.554, 144.089, -20.173) ( 0.09, 0.01, 0.13)
185: angle (535.295, -1038.003, 1214.776) (535.321, -1037.947, 1214.846) ( 0.00, 0.01, 0.01)
185: torsion ( 63.501, 230.066, -53.972) ( 63.502, 230.066, -53.971) ( 0.00, 0.00, 0.00)
185: oop ( -7.658, 9.010, 0.631) ( -7.513, -0.311, -1.864) ( 1.89, 103.45, 157.50)
185: vdw ( -5.862, 7.006, 3.579) ( -5.862, 7.006, 3.579) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 12 (-25.017, -39.696, -27.520) (-25.013, -39.690, -27.509) ( 0.02, 0.01, 0.04)
185: bond ( -6.707, -23.865, -40.222) ( -6.707, -23.862, -40.212) ( 0.00, 0.01, 0.02)
185: angle (-28.615, -11.370, 11.517) (-28.612, -11.367, 11.518) ( 0.01, 0.02, 0.01)
185: torsion ( -9.304, -13.104, 9.328) ( -9.303, -13.104, 9.328) ( 0.01, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 19.609, 8.643, -8.142) ( 19.610, 8.643, -8.142) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 13 ( 14.290, -30.906, 7.031) ( 14.305, -30.891, 7.038) ( 0.10, 0.05, 0.10)
185: bond ( 22.217, -114.854, 49.575) ( 22.229, -114.844, 49.577) ( 0.05, 0.01, 0.01)
185: angle (-20.686, 71.228, -58.832) (-20.684, 71.233, -58.828) ( 0.01, 0.01, 0.01)
185: torsion ( 13.827, 0.411, 30.482) ( 13.827, 0.411, 30.482) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -1.068, 12.309, -14.194) ( -1.067, 12.309, -14.194) ( 0.06, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 14 (450.743, 515.255, -2323.120) (436.192, 499.530, -2328.636) ( 3.23, 3.05, 0.24)
185: bond ( 50.241, 79.598, -257.048) ( 50.261, 79.608, -256.999) ( 0.04, 0.01, 0.02)
185: angle (369.051, 422.919, -2133.459) (369.088, 422.948, -2133.288) ( 0.01, 0.01, 0.01)
185: torsion ( 28.006, -43.443, 37.340) ( 28.009, -43.441, 37.342) ( 0.01, 0.00, 0.00)
185: oop ( 50.745, 61.195, 23.986) ( 36.133, 45.430, 18.249) (28.80, 25.76, 23.92)
185: vdw (-47.301, -5.015, 6.060) (-47.300, -5.015, 6.061) ( 0.00, 0.00, 0.01)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 15 ( 51.105, 27.669, 35.997) ( 51.110, 27.681, 36.000) ( 0.01, 0.05, 0.01)
185: bond ( 1.170, 30.496, 9.172) ( 1.170, 30.509, 9.173) ( 0.01, 0.04, 0.01)
185: angle ( 49.658, -2.031, 0.416) ( 49.663, -2.031, 0.418) ( 0.01, 0.01, 0.09)
185: torsion ( 2.337, -6.343, 20.800) ( 2.338, -6.343, 20.800) ( 0.02, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -2.061, 5.547, 5.609) ( -2.060, 5.547, 5.609) ( 0.02, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 16 ( 17.575, 15.812, 76.004) ( 27.725, 27.937, 79.728) (57.75, 76.69, 4.90)
185: bond (-11.511, -7.156, 55.081) (-11.510, -7.156, 55.112) ( 0.01, 0.00, 0.06)
185: angle ( 72.532, 34.099, 19.577) ( 72.536, 34.101, 19.577) ( 0.01, 0.01, 0.00)
185: torsion ( -1.053, 22.384, 2.687) ( -1.052, 22.384, 2.687) ( 0.08, 0.00, 0.00)
185: oop (-25.920, -32.157, -9.588) (-15.777, -20.034, -5.896) (39.13, 37.70, 38.51)
185: vdw (-16.473, -1.358, 8.248) (-16.473, -1.358, 8.248) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 17 (-124.436, 149.496, -73.657) (-124.401, 149.529, -73.624) ( 0.03, 0.02, 0.05)
185: bond (-54.298, 27.135, -21.123) (-54.277, 27.153, -21.103) ( 0.04, 0.07, 0.09)
185: angle (-55.131, 89.961, -34.878) (-55.117, 89.975, -34.865) ( 0.03, 0.02, 0.04)
185: torsion (-16.136, 28.776, -14.773) (-16.135, 28.777, -14.772) ( 0.01, 0.00, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 1.128, 3.624, -2.884) ( 1.128, 3.624, -2.884) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 18 (-116.990, -319.865, -110.155) (-116.611, -313.758, -110.031) ( 0.32, 1.91, 0.11)
185: bond (-13.024, -77.021, -88.008) (-12.998, -77.001, -87.986) ( 0.20, 0.03, 0.02)
185: angle (-117.161, -96.461, -91.911) (-117.145, -96.444, -91.894) ( 0.01, 0.02, 0.02)
185: torsion ( 15.485, -125.268, 65.785) ( 15.484, -125.267, 65.785) ( 0.00, 0.00, 0.00)
185: oop ( -3.885, -13.509, 2.412) ( -3.548, -7.439, 2.497) ( 8.67, 44.93, 3.51)
185: vdw ( 1.595, -7.606, 1.567) ( 1.595, -7.606, 1.567) ( 0.04, 0.00, 0.01)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 19 ( 3.054, -23.873, 4.399) ( 3.084, -23.844, 4.428) ( 0.96, 0.12, 0.68)
185: bond (-38.663, 58.600, 73.249) (-38.645, 58.618, 73.268) ( 0.05, 0.03, 0.03)
185: angle ( 39.290, -91.035, -16.476) ( 39.300, -91.026, -16.467) ( 0.02, 0.01, 0.06)
185: torsion (-13.830, 1.214, -8.197) (-13.828, 1.216, -8.196) ( 0.01, 0.09, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 16.257, 7.348, -44.177) ( 16.257, 7.348, -44.176) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 20 ( 24.770, -40.809, 19.275) ( 24.799, -40.780, 19.305) ( 0.12, 0.07, 0.15)
185: bond (-65.790, -42.791, -42.397) (-65.771, -42.772, -42.379) ( 0.03, 0.04, 0.04)
185: angle ( 59.888, 6.868, 55.833) ( 59.898, 6.877, 55.842) ( 0.02, 0.13, 0.02)
185: torsion ( 14.868, -26.408, 5.091) ( 14.869, -26.407, 5.093) ( 0.00, 0.00, 0.02)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 15.803, 21.522, 0.748) ( 15.803, 21.523, 0.748) ( 0.00, 0.00, 0.02)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 21 (175.072, 307.178, 222.264) (171.760, 306.584, 225.028) ( 1.89, 0.19, 1.24)
185: bond (-18.691, 91.685, -4.967) (-18.677, 91.723, -4.945) ( 0.08, 0.04, 0.46)
185: angle (177.843, 227.696, 192.642) (177.853, 227.714, 192.653) ( 0.01, 0.01, 0.01)
185: torsion ( 15.791, 8.817, 10.030) ( 15.789, 8.817, 10.029) ( 0.01, 0.00, 0.01)
185: oop ( 18.033, 3.483, -15.083) ( 14.697, 2.832, -12.352) (18.50, 18.67, 18.10)
185: vdw (-17.903, -24.503, 39.642) (-17.902, -24.502, 39.643) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 22 ( 1.947, 34.327, 35.635) ( 1.953, 34.333, 35.647) ( 0.28, 0.02, 0.03)
185: bond ( -1.983, 13.556, 23.274) ( -1.983, 13.560, 23.284) ( 0.00, 0.03, 0.04)
185: angle ( 23.714, 18.764, -8.910) ( 23.718, 18.767, -8.909) ( 0.02, 0.01, 0.01)
185: torsion (-41.237, -3.500, -1.473) (-41.237, -3.500, -1.473) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 21.453, 5.506, 22.745) ( 21.455, 5.507, 22.745) ( 0.01, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 23 (-95.827, -365.974, -154.353) (-95.148, -365.799, -154.908) ( 0.71, 0.05, 0.36)
185: bond ( -0.397, -74.774, -11.245) ( -0.385, -74.751, -11.230) ( 0.50, 0.03, 0.13)
185: angle (-97.730, -272.875, -154.775) (-97.726, -272.862, -154.770) ( 0.00, 0.00, 0.00)
185: torsion ( -1.280, -0.075, 1.110) ( -1.279, -0.075, 1.111) ( 0.04, 0.00, 0.03)
185: oop ( -5.427, -1.063, 4.722) ( -4.765, -0.925, 4.146) (12.21, 12.95, 12.20)
185: vdw ( 9.007, -17.186, 5.835) ( 9.007, -17.185, 5.835) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 24 ( 19.888, -34.478, 16.641) ( 19.895, -34.471, 16.646) ( 0.04, 0.02, 0.03)
185: bond ( 24.111, -23.901, 16.691) ( 24.116, -23.896, 16.693) ( 0.02, 0.02, 0.02)
185: angle (-12.220, -17.328, -7.151) (-12.218, -17.326, -7.150) ( 0.01, 0.01, 0.02)
185: torsion ( -0.732, 0.033, 1.104) ( -0.732, 0.033, 1.104) ( 0.01, 0.00, 0.04)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 8.729, 6.718, 5.998) ( 8.729, 6.718, 5.998) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 25 ( 10.450, 21.570, -36.828) ( 10.456, 21.576, -36.821) ( 0.06, 0.03, 0.02)
185: bond ( 19.250, 20.288, -23.061) ( 19.254, 20.292, -23.056) ( 0.02, 0.02, 0.02)
185: angle (-17.588, -6.430, -20.346) (-17.587, -6.429, -20.345) ( 0.01, 0.02, 0.01)
185: torsion ( 0.083, -0.103, -0.020) ( 0.084, -0.103, -0.020) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 8.706, 7.816, 6.600) ( 8.706, 7.816, 6.600) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 26 (-28.753, 26.112, 20.990) (-28.749, 26.119, 20.998) ( 0.02, 0.03, 0.04)
185: bond (-13.126, 21.965, 25.899) (-13.124, 21.970, 25.906) ( 0.01, 0.02, 0.03)
185: angle (-26.990, -6.648, -8.036) (-26.987, -6.647, -8.035) ( 0.01, 0.02, 0.01)
185: torsion ( -0.164, 1.531, -1.382) ( -0.164, 1.531, -1.382) ( 0.00, 0.02, 0.02)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 11.526, 9.265, 4.509) ( 11.526, 9.265, 4.509) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 27 ( 20.537, -29.022, 23.780) ( 20.545, -29.015, 23.784) ( 0.04, 0.03, 0.02)
185: bond ( 24.834, -23.991, 13.351) ( 24.840, -23.986, 13.352) ( 0.02, 0.02, 0.01)
185: angle ( -6.292, 6.628, 23.610) ( -6.291, 6.629, 23.612) ( 0.02, 0.02, 0.01)
185: torsion ( -6.259, -5.825, 1.181) ( -6.259, -5.824, 1.181) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 8.254, -5.834, -14.362) ( 8.254, -5.834, -14.362) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 28 (-43.374, -6.951, -15.471) (-43.366, -6.946, -15.466) ( 0.02, 0.08, 0.03)
185: bond (-26.465, -20.050, -18.073) (-26.458, -20.046, -18.070) ( 0.03, 0.02, 0.02)
185: angle (-22.465, 13.906, 17.462) (-22.463, 13.907, 17.463) ( 0.01, 0.01, 0.01)
185: torsion ( -1.086, 6.316, -5.417) ( -1.086, 6.316, -5.417) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 6.642, -7.123, -9.443) ( 6.642, -7.123, -9.443) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 29 ( 15.948, 34.448, -19.332) ( 15.953, 34.454, -19.324) ( 0.03, 0.02, 0.04)
185: bond ( 16.798, 19.680, -23.891) ( 16.801, 19.684, -23.884) ( 0.02, 0.02, 0.03)
185: angle (-10.822, 23.211, 11.518) (-10.821, 23.214, 11.520) ( 0.01, 0.01, 0.01)
185: torsion ( 5.216, -0.584, 3.188) ( 5.217, -0.584, 3.188) ( 0.01, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 4.757, -7.860, -10.148) ( 4.757, -7.860, -10.147) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 30 (163.604, 126.954, 197.382) (163.610, 126.977, 197.389) ( 0.00, 0.02, 0.00)
185: bond (-17.713, 74.435, -9.634) (-17.711, 74.458, -9.633) ( 0.01, 0.03, 0.01)
185: angle (116.974, 46.100, 141.246) (116.977, 46.100, 141.250) ( 0.00, 0.00, 0.00)
185: torsion ( 6.965, 0.874, -6.054) ( 6.965, 0.874, -6.054) ( 0.01, 0.00, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 57.378, 5.546, 71.824) ( 57.379, 5.546, 71.826) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 31 (-145.350, 50.635, -141.965) (-143.708, 50.990, -143.276) ( 1.13, 0.70, 0.92)
185: bond ( 1.016, 4.265, 2.313) ( 1.017, 4.290, 2.320) ( 0.14, 0.59, 0.32)
185: angle (-79.797, 65.627, -86.381) (-79.793, 65.629, -86.377) ( 0.00, 0.00, 0.00)
185: torsion ( -5.607, -1.263, 4.795) ( -5.607, -1.263, 4.794) ( 0.01, 0.00, 0.01)
185: oop ( -7.179, -1.487, 5.896) ( -5.542, -1.159, 4.573) (22.81, 22.04, 22.44)
185: vdw (-53.784, -16.507, -68.588) (-53.783, -16.507, -68.586) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: ok 32 # gradients
185: ok 33 # energy
185:
185: V A L I D A T E G R A D I E N T S
185:
185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
185: ----------------------------------------------------------------------------------------
185: 1 ( 58.134, -10.875, -0.081) ( 58.181, -10.849, -0.045) ( 0.08, 0.25, 0.29)
185: bond ( 73.768, -13.768, 0.023) ( 73.796, -13.759, 0.044) ( 0.04, 0.07, 0.05)
185: angle ( 49.990, -9.420, -0.117) ( 50.007, -9.416, -0.108) ( 0.03, 0.05, 0.11)
185: torsion ( 0.011, 0.023, -0.030) ( 0.011, 0.036, -0.024) ( 0.00, 0.03, 0.02)
185: oop ( 0.000, 0.002, -0.002) ( 0.000, 0.002, -0.001) ( 0.00, 0.00, 0.00)
185: vdw (-65.635, 12.288, 0.045) (-65.634, 12.288, 0.045) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 2 ( 17.936, -8.798, 14.818) ( 17.982, -8.750, 14.845) ( 0.26, 0.55, 0.18)
185: bond ( 92.410, -51.103, -50.286) ( 92.439, -51.094, -50.266) ( 0.03, 0.02, 0.04)
185: angle (-30.881, 18.740, 19.424) (-30.868, 18.746, 19.435) ( 0.04, 0.03, 0.06)
185: torsion ( -1.948, -10.270, 6.861) ( -1.947, -10.256, 6.867) ( 0.03, 0.13, 0.09)
185: oop ( -0.022, -0.118, 0.078) ( -0.019, -0.099, 0.066) ( 0.01, 0.23, 0.10)
185: vdw (-41.623, 33.953, 38.741) (-41.622, 33.954, 38.742) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 3 ( 15.352, -1.265, -23.223) ( 15.386, -1.280, -23.156) ( 0.22, 1.16, 0.29)
185: bond ( 13.918, -47.527, -68.607) ( 13.946, -47.517, -68.587) ( 0.20, 0.02, 0.03)
185: angle (-38.335, 4.459, -1.411) (-38.321, 4.465, -1.400) ( 0.04, 0.13, 0.81)
185: torsion ( 2.965, 11.890, -8.461) ( 2.966, 11.904, -8.455) ( 0.02, 0.11, 0.07)
185: oop ( 0.050, 0.265, -0.177) ( 0.041, 0.221, -0.147) ( 0.04, 1.17, 0.53)
185: vdw ( 36.754, 29.647, 55.432) ( 36.754, 29.648, 55.433) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 4 (-40.712, 7.792, 0.007) (-40.667, 7.823, 0.043) ( 0.11, 0.40, 0.03)
185: bond (-109.736, 20.629, 0.231) (-109.709, 20.639, 0.252) ( 0.02, 0.05, 0.48)
185: angle ( 17.485, -3.318, -0.068) ( 17.501, -3.312, -0.059) ( 0.09, 0.20, 0.06)
185: torsion ( -0.039, 0.145, -0.122) ( -0.038, 0.157, -0.115) ( 0.00, 0.17, 0.08)
185: oop ( -0.002, -0.010, 0.005) ( -0.001, -0.008, 0.005) ( 0.00, 0.00, 0.00)
185: vdw ( 51.579, -9.654, -0.040) ( 51.581, -9.653, -0.039) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 5 ( 14.400, -3.793, 22.280) ( 14.450, -3.723, 22.291) ( 0.34, 1.86, 0.05)
185: bond ( 29.904, 39.139, 68.212) ( 29.932, 39.148, 68.232) ( 0.09, 0.02, 0.03)
185: angle (-37.521, 9.674, 1.433) (-37.508, 9.680, 1.444) ( 0.03, 0.07, 0.80)
185: torsion ( -1.400, -11.441, 7.947) ( -1.399, -11.427, 7.953) ( 0.03, 0.12, 0.08)
185: oop ( -0.045, -0.241, 0.160) ( -0.037, -0.200, 0.133) ( 0.03, 0.98, 0.42)
185: vdw ( 23.462, -40.924, -55.472) ( 23.462, -40.924, -55.471) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 6 ( 20.073, 0.769, -14.669) ( 20.113, 0.780, -14.618) ( 0.20, 0.86, 0.34)
185: bond (104.923, 13.970, 49.896) (104.952, 13.980, 49.916) ( 0.03, 0.07, 0.04)
185: angle (-35.503, -6.310, -19.372) (-35.489, -6.305, -19.361) ( 0.04, 0.08, 0.06)
185: torsion ( 1.762, 9.580, -6.418) ( 1.763, 9.594, -6.412) ( 0.02, 0.14, 0.09)
185: oop ( 0.020, 0.108, -0.072) ( 0.017, 0.091, -0.061) ( 0.01, 0.18, 0.08)
185: vdw (-51.130, -16.580, -38.702) (-51.129, -16.579, -38.701) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 7 ( 35.266, -6.336, -0.207) ( 35.310, -6.298, -0.180) ( 0.12, 0.59, 0.57)
185: bond ( 27.589, -4.880, -0.212) ( 27.616, -4.858, -0.203) ( 0.10, 0.44, 0.17)
185: angle ( 11.180, -2.101, 0.012) ( 11.195, -2.091, 0.018) ( 0.14, 0.46, 0.01)
185: torsion ( -0.002, -0.016, 0.003) ( -0.002, -0.011, 0.015) ( 0.00, 0.01, 0.00)
185: oop ( 0.000, -0.000, -0.001) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -3.501, 0.661, -0.010) ( -3.500, 0.662, -0.009) ( 0.04, 0.02, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 8 (-67.073, -4.316, 14.211) (-67.033, -4.278, 14.239) ( 0.06, 0.89, 0.20)
185: bond (-28.824, -42.695, 28.615) (-28.796, -42.676, 28.622) ( 0.10, 0.04, 0.03)
185: angle ( -8.910, -51.456, 31.603) ( -8.899, -51.445, 31.607) ( 0.12, 0.02, 0.01)
185: torsion ( 0.402, 2.129, 3.572) ( 0.402, 2.134, 3.587) ( 0.01, 0.25, 0.41)
185: oop ( -0.001, -0.006, -0.010) ( -0.001, -0.005, -0.008) ( 0.00, 0.00, 0.00)
185: vdw (-29.740, 87.712, -49.570) (-29.740, 87.714, -49.569) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 9 (252.726, 124.577, -102.566) (252.769, 124.618, -102.539) ( 0.02, 0.03, 0.03)
185: bond ( -4.102, -5.208, 3.529) ( -4.072, -5.183, 3.537) ( 0.72, 0.48, 0.24)
185: angle (190.866, 62.770, -58.735) (190.879, 62.781, -58.731) ( 0.01, 0.02, 0.01)
185: torsion ( -0.008, -0.046, -0.082) ( -0.008, -0.041, -0.069) ( 0.00, 0.02, 0.11)
185: oop ( -0.000, -0.001, -0.002) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00)
185: vdw ( 65.970, 67.061, -47.275) ( 65.971, 67.062, -47.275) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 10 (-228.789, 42.830, 0.196) (-228.758, 42.865, 0.217) ( 0.01, 0.08, 0.40)
185: bond (-23.988, 4.534, -0.038) (-23.972, 4.563, -0.027) ( 0.07, 0.64, 0.04)
185: angle (-243.722, 45.545, 0.214) (-243.707, 45.548, 0.216) ( 0.01, 0.01, 0.03)
185: torsion ( 0.006, 0.031, 0.048) ( 0.006, 0.034, 0.056) ( 0.00, 0.01, 0.04)
185: oop ( 0.000, 0.001, 0.002) ( 0.000, 0.001, 0.002) ( 0.00, 0.00, 0.00)
185: vdw ( 38.914, -7.281, -0.030) ( 38.915, -7.281, -0.030) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 11 (190.044, -207.691, 102.032) (190.089, -207.650, 102.060) ( 0.02, 0.02, 0.03)
185: bond ( -2.495, 6.201, -3.435) ( -2.461, 6.222, -3.426) ( 1.33, 0.34, 0.25)
185: angle (155.225, -127.437, 58.396) (155.236, -127.424, 58.400) ( 0.01, 0.01, 0.01)
185: torsion ( -0.012, -0.067, -0.118) ( -0.012, -0.062, -0.105) ( 0.00, 0.03, 0.15)
185: oop ( -0.001, -0.004, -0.006) ( -0.001, -0.003, -0.005) ( 0.00, 0.00, 0.00)
185: vdw ( 37.327, -86.385, 47.195) ( 37.327, -86.383, 47.195) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 12 (-60.187, 27.700, -13.820) (-60.146, 27.735, -13.795) ( 0.07, 0.13, 0.18)
185: bond (-10.799, 49.795, -28.441) (-10.771, 49.815, -28.434) ( 0.25, 0.04, 0.03)
185: angle ( 10.364, 51.026, -31.537) ( 10.376, 51.036, -31.533) ( 0.12, 0.02, 0.01)
185: torsion ( -0.390, -2.077, -3.496) ( -0.390, -2.071, -3.481) ( 0.01, 0.25, 0.42)
185: oop ( 0.002, 0.008, 0.013) ( 0.001, 0.007, 0.011) ( 0.00, 0.00, 0.00)
185: vdw (-59.364, -71.052, 49.642) (-59.362, -71.051, 49.643) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 13 ( -0.582, 7.403, -4.825) ( -0.574, 7.413, -4.817) ( 0.48, 0.13, 0.17)
185: bond ( 6.712, 7.382, -5.157) ( 6.717, 7.388, -5.154) ( 0.08, 0.09, 0.06)
185: angle ( -8.182, 5.707, -2.478) ( -8.180, 5.708, -2.478) ( 0.03, 0.02, 0.01)
185: torsion ( -0.038, -0.202, -0.342) ( -0.038, -0.201, -0.338) ( 0.00, 0.03, 0.13)
185: oop ( -0.001, -0.003, -0.005) ( -0.000, -0.003, -0.004) ( 0.00, 0.00, 0.00)
185: vdw ( 0.927, -5.481, 3.157) ( 0.927, -5.481, 3.157) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 14 (-56.958, -6.366, 10.362) (-56.952, -6.354, 10.368) ( 0.01, 0.18, 0.06)
185: bond ( -5.954, 11.782, -6.350) ( -5.952, 11.792, -6.347) ( 0.04, 0.08, 0.05)
185: angle (-53.718, -18.080, 16.780) (-53.714, -18.080, 16.780) ( 0.01, 0.00, 0.00)
185: torsion ( 0.017, 0.088, 0.147) ( 0.017, 0.089, 0.150) ( 0.00, 0.01, 0.04)
185: oop ( 0.000, 0.000, 0.001) ( 0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00)
185: vdw ( 2.697, -0.156, -0.215) ( 2.697, -0.156, -0.215) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 15 ( -9.625, -15.532, -18.122) ( -9.591, -15.488, -18.101) ( 0.34, 0.28, 0.12)
185: bond (-59.579, -42.061, -79.510) (-59.561, -42.043, -79.491) ( 0.03, 0.04, 0.02)
185: angle ( 48.208, 11.512, 31.711) ( 48.218, 11.520, 31.720) ( 0.02, 0.07, 0.03)
185: torsion ( -3.549, -1.214, 3.285) ( -3.548, -1.211, 3.286) ( 0.03, 0.28, 0.05)
185: oop ( -0.015, -0.082, 0.055) ( -0.013, -0.068, 0.045) ( 0.00, 0.12, 0.05)
185: vdw ( 5.311, 16.313, 26.338) ( 5.312, 16.313, 26.338) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 16 (-58.385, 10.937, 0.090) (-58.367, 10.941, 0.094) ( 0.03, 0.04, 0.04)
185: bond (-50.199, 9.397, 0.031) (-50.181, 9.397, 0.030) ( 0.04, 0.00, 0.00)
185: angle ( 0.005, 0.027, 0.040) ( 0.005, 0.028, 0.044) ( 0.00, 0.00, 0.01)
185: torsion ( -0.003, -0.020, 0.011) ( -0.003, -0.018, 0.012) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.001, 0.001) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00)
185: vdw ( -8.188, 1.535, 0.008) ( -8.188, 1.535, 0.008) ( 0.00, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 17 (-49.770, 31.442, 33.871) (-49.762, 31.448, 33.884) ( 0.02, 0.02, 0.04)
185: bond (-19.987, 26.705, 34.335) (-19.984, 26.711, 34.344) ( 0.02, 0.02, 0.03)
185: angle ( 8.426, 1.110, 4.041) ( 8.430, 1.110, 4.042) ( 0.05, 0.01, 0.02)
185: torsion ( -0.173, -0.918, 0.610) ( -0.173, -0.915, 0.611) ( 0.00, 0.20, 0.06)
185: oop ( 0.002, 0.010, -0.007) ( 0.002, 0.009, -0.006) ( 0.00, 0.00, 0.00)
185: vdw (-38.038, 4.533, -5.108) (-38.037, 4.533, -5.107) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 18 ( -3.379, 17.606, 18.634) ( -3.351, 17.623, 18.673) ( 0.84, 0.10, 0.21)
185: bond (-40.343, 60.834, 79.794) (-40.326, 60.853, 79.813) ( 0.04, 0.03, 0.02)
185: angle ( 40.876, -28.301, -31.675) ( 40.887, -28.294, -31.666) ( 0.03, 0.03, 0.03)
185: torsion ( -2.934, 2.121, -3.092) ( -2.933, 2.124, -3.090) ( 0.05, 0.15, 0.05)
185: oop ( 0.014, 0.074, -0.049) ( 0.011, 0.061, -0.041) ( 0.00, 0.09, 0.04)
185: vdw ( -0.992, -17.122, -26.344) ( -0.991, -17.122, -26.343) ( 0.08, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 19 (-57.727, -11.202, -33.706) (-57.717, -11.194, -33.695) ( 0.02, 0.07, 0.03)
185: bond (-28.238, -17.597, -34.196) (-28.231, -17.594, -34.186) ( 0.02, 0.01, 0.03)
185: angle ( 7.423, -4.071, -4.039) ( 7.426, -4.070, -4.038) ( 0.04, 0.02, 0.02)
185: torsion ( 0.171, 0.926, -0.620) ( 0.171, 0.928, -0.619) ( 0.00, 0.21, 0.06)
185: oop ( -0.002, -0.011, 0.007) ( -0.002, -0.009, 0.006) ( 0.00, 0.00, 0.00)
185: vdw (-37.082, 9.551, 5.142) (-37.081, 9.551, 5.142) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 20 ( -3.086, -6.733, 4.771) ( -3.080, -6.722, 4.778) ( 0.18, 0.17, 0.14)
185: bond ( 3.610, -9.358, 5.158) ( 3.612, -9.348, 5.162) ( 0.04, 0.11, 0.06)
185: angle ( -9.573, -2.338, 2.462) ( -9.570, -2.338, 2.462) ( 0.04, 0.01, 0.01)
185: torsion ( 0.035, 0.184, 0.307) ( 0.035, 0.185, 0.311) ( 0.00, 0.02, 0.12)
185: oop ( 0.000, 0.002, 0.004) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00)
185: vdw ( 2.842, 4.777, -3.160) ( 2.842, 4.777, -3.160) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 21 (-50.786, 26.653, -10.315) (-50.777, 26.662, -10.309) ( 0.02, 0.03, 0.06)
185: bond ( -9.730, -8.776, 6.304) ( -9.723, -8.770, 6.307) ( 0.07, 0.06, 0.05)
185: angle (-43.615, 36.322, -16.724) (-43.613, 36.324, -16.723) ( 0.01, 0.01, 0.00)
185: torsion ( -0.012, -0.064, -0.108) ( -0.012, -0.063, -0.105) ( 0.00, 0.01, 0.03)
185: oop ( 0.000, 0.001, 0.002) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00)
185: vdw ( 2.571, -0.830, 0.211) ( 2.571, -0.830, 0.211) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 22 ( 18.552, -36.973, 15.506) ( 18.557, -36.964, 15.511) ( 0.03, 0.02, 0.04)
185: bond ( 19.795, -29.611, 20.399) ( 19.798, -29.604, 20.402) ( 0.02, 0.02, 0.02)
185: angle ( 2.872, -9.105, -16.001) ( 2.874, -9.104, -15.999) ( 0.06, 0.02, 0.01)
185: torsion ( -4.473, -0.508, 3.603) ( -4.472, -0.508, 3.603) ( 0.01, 0.00, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 0.357, 2.251, 7.504) ( 0.357, 2.251, 7.504) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 23 ( 36.577, 15.060, -24.810) ( 36.584, 15.067, -24.806) ( 0.02, 0.05, 0.02)
185: bond ( 27.162, 26.884, -15.139) ( 27.168, 26.890, -15.137) ( 0.02, 0.02, 0.01)
185: angle ( 2.427, -9.455, -12.439) ( 2.428, -9.453, -12.436) ( 0.05, 0.01, 0.02)
185: torsion ( 6.153, -6.780, -0.999) ( 6.153, -6.779, -0.999) ( 0.01, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 0.835, 4.410, 3.766) ( 0.835, 4.410, 3.766) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 24 (-11.279, 28.142, 28.721) (-11.271, 28.148, 28.729) ( 0.06, 0.02, 0.03)
185: bond (-22.714, 19.690, 26.873) (-22.710, 19.693, 26.879) ( 0.02, 0.02, 0.02)
185: angle (-25.556, -5.794, -17.347) (-25.554, -5.793, -17.346) ( 0.01, 0.03, 0.01)
185: torsion ( 0.856, 6.699, -4.185) ( 0.856, 6.700, -4.185) ( 0.00, 0.01, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 36.135, 7.547, 23.381) ( 36.136, 7.547, 23.381) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 25 ( 30.867, 27.740, -15.486) ( 30.875, 27.745, -15.480) ( 0.03, 0.02, 0.04)
185: bond ( 29.150, 20.548, -20.555) ( 29.157, 20.551, -20.551) ( 0.02, 0.02, 0.02)
185: angle ( 5.951, 7.443, 15.888) ( 5.952, 7.445, 15.890) ( 0.02, 0.03, 0.01)
185: torsion ( -3.753, 1.953, -3.371) ( -3.753, 1.953, -3.371) ( 0.01, 0.01, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -0.482, -2.204, -7.448) ( -0.482, -2.204, -7.448) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 26 (-20.778, -21.871, -28.929) (-20.769, -21.868, -28.921) ( 0.04, 0.02, 0.03)
185: bond (-28.443, -10.256, -26.879) (-28.436, -10.256, -26.873) ( 0.02, 0.01, 0.02)
185: angle (-21.731, 14.745, 17.364) (-21.729, 14.747, 17.365) ( 0.01, 0.01, 0.01)
185: torsion ( -1.517, -6.225, 3.980) ( -1.517, -6.224, 3.980) ( 0.00, 0.01, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 30.913, -20.135, -23.394) ( 30.913, -20.135, -23.394) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 27 ( 28.514, -27.461, 24.727) ( 28.519, -27.450, 24.731) ( 0.01, 0.04, 0.02)
185: bond ( 15.752, -34.951, 15.142) ( 15.753, -34.941, 15.143) ( 0.01, 0.03, 0.01)
185: angle ( 5.736, 7.985, 12.454) ( 5.737, 7.985, 12.456) ( 0.03, 0.01, 0.02)
185: torsion ( 7.864, 3.952, 0.936) ( 7.865, 3.952, 0.936) ( 0.01, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -0.837, -4.447, -3.804) ( -0.837, -4.446, -3.804) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: ok 34 # gradients
185: ok 35 # energy
185:
185: V A L I D A T E G R A D I E N T S
185:
185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
185: ----------------------------------------------------------------------------------------
185: 1 (-90.675, -167.099, -64.344) (-87.455, -178.051, -63.759) ( 3.55, 6.55, 0.91)
185: bond (-33.270, -17.000, -46.382) (-33.242, -16.994, -46.354) ( 0.08, 0.04, 0.06)
185: angle (-62.913, -173.302, -32.437) (-62.903, -173.290, -32.425) ( 0.02, 0.01, 0.03)
185: torsion ( 6.086, -15.462, 0.527) ( 6.087, -15.461, 0.527) ( 0.01, 0.01, 0.01)
185: oop ( -8.054, 28.772, -1.032) ( -4.873, 17.801, -0.487) (39.50, 38.13, 52.84)
185: vdw ( 7.475, 9.893, 14.979) ( 7.476, 9.893, 14.979) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 2 (-103.146, 41.250, 84.469) (-103.105, 45.401, 84.027) ( 0.04, 10.06, 0.52)
185: bond (-30.404, -27.951, -31.777) (-30.376, -27.932, -31.758) ( 0.09, 0.07, 0.06)
185: angle (-31.174, 77.031, 52.648) (-31.161, 77.043, 52.663) ( 0.04, 0.02, 0.03)
185: torsion ( -4.894, 4.019, 4.600) ( -4.893, 4.020, 4.601) ( 0.02, 0.03, 0.02)
185: oop ( -0.033, -10.860, 1.008) ( -0.033, -6.741, 0.530) ( 0.00, 37.93, 47.45)
185: vdw (-36.642, -0.989, 57.990) (-36.641, -0.988, 57.991) ( 0.00, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 3 (-62.268, -66.625, 80.948) (-60.276, -70.837, 80.021) ( 3.20, 6.32, 1.15)
185: bond ( 20.613, 26.346, 38.389) ( 20.632, 26.366, 38.415) ( 0.09, 0.08, 0.07)
185: angle (-17.393, -79.455, -0.302) (-17.378, -79.443, -0.289) ( 0.08, 0.02, 0.39)
185: torsion ( -4.249, -5.163, 1.764) ( -4.248, -5.162, 1.765) ( 0.03, 0.03, 0.04)
185: oop ( -4.557, 10.144, 2.339) ( -2.602, 5.897, 1.371) (42.91, 41.86, 41.37)
185: vdw (-56.682, -18.496, 38.758) (-56.680, -18.496, 38.759) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 4 ( -5.276, 111.452, 24.795) ( -9.577, 124.457, 23.520) (81.52, 11.67, 5.14)
185: bond ( 5.718, -13.679, 1.610) ( 5.745, -13.670, 1.639) ( 0.49, 0.07, 1.86)
185: angle ( -4.728, 149.502, 36.591) ( -4.717, 149.515, 36.602) ( 0.23, 0.01, 0.03)
185: torsion ( -4.261, 13.887, -0.390) ( -4.260, 13.888, -0.390) ( 0.01, 0.01, 0.01)
185: oop ( 10.173, -30.870, 2.958) ( 5.833, -17.888, 1.640) (42.67, 42.05, 44.54)
185: vdw (-12.177, -7.388, -15.973) (-12.177, -7.388, -15.972) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 5 (102.097, -25.297, -59.457) (102.166, -29.987, -58.713) ( 0.07, 18.54, 1.25)
185: bond ( 25.868, 27.546, 31.723) ( 25.896, 27.565, 31.742) ( 0.11, 0.07, 0.06)
185: angle ( 24.790, -68.458, -33.211) ( 24.803, -68.446, -33.196) ( 0.05, 0.02, 0.05)
185: torsion ( 3.373, -3.168, -4.940) ( 3.374, -3.167, -4.939) ( 0.03, 0.04, 0.02)
185: oop ( -0.050, 11.256, -1.573) ( -0.023, 6.533, -0.866) ( 0.14, 41.96, 44.95)
185: vdw ( 48.115, 7.528, -51.455) ( 48.116, 7.528, -51.453) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 6 ( 79.570, 81.165, -78.597) ( 78.042, 84.901, -77.656) ( 1.92, 4.60, 1.20)
185: bond (-19.273, -25.557, -37.733) (-19.254, -25.537, -37.706) ( 0.10, 0.08, 0.07)
185: angle ( 29.490, 90.204, -7.490) ( 29.505, 90.216, -7.477) ( 0.05, 0.01, 0.17)
185: torsion ( 3.940, 6.176, -2.944) ( 3.941, 6.178, -2.943) ( 0.03, 0.02, 0.02)
185: oop ( 3.919, -9.828, -2.445) ( 2.355, -6.125, -1.545) (39.91, 37.67, 36.82)
185: vdw ( 61.493, 20.170, -27.985) ( 61.495, 20.171, -27.985) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 7 (-43.204, -52.831, -65.365) (-40.815, -56.811, -63.752) ( 5.53, 7.53, 2.47)
185: bond ( 0.620, 1.263, 1.049) ( 0.640, 1.284, 1.072) ( 1.25, 1.69, 2.16)
185: angle (-13.478, -60.077, -32.968) (-13.467, -60.067, -32.957) ( 0.08, 0.02, 0.03)
185: torsion ( -0.041, 0.026, 0.006) ( -0.041, 0.027, 0.006) ( 0.00, 0.00, 0.00)
185: oop ( -5.566, 9.470, -3.724) ( -3.208, 5.458, -2.146) (42.36, 42.37, 42.38)
185: vdw (-24.739, -3.513, -29.728) (-24.739, -3.513, -29.727) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 8 (590.421, -413.338, -453.174) (588.830, -410.163, -454.033) ( 0.27, 0.77, 0.19)
185: bond (281.609, -267.251, -266.649) (281.625, -267.221, -266.622) ( 0.01, 0.01, 0.01)
185: angle (301.536, -151.745, -201.468) (301.544, -151.733, -201.459) ( 0.00, 0.01, 0.00)
185: torsion ( -3.751, 8.569, -5.610) ( -3.751, 8.569, -5.608) ( 0.00, 0.00, 0.03)
185: oop ( 4.159, -7.991, 2.085) ( 2.544, -4.858, 1.187) (38.83, 39.21, 43.09)
185: vdw ( 6.867, 5.080, 18.468) ( 6.868, 5.080, 18.469) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 9 (-252.186, 46.511, 376.531) (-252.182, 46.516, 376.551) ( 0.00, 0.01, 0.01)
185: bond (-119.597, -128.814, 352.507) (-119.596, -128.812, 352.526) ( 0.00, 0.00, 0.01)
185: angle (-145.561, 173.633, 14.064) (-145.558, 173.636, 14.065) ( 0.00, 0.00, 0.01)
185: torsion ( 3.858, -1.278, 0.842) ( 3.858, -1.278, 0.842) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 9.114, 2.971, 9.118) ( 9.114, 2.971, 9.118) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 10 (-174.814, 414.517, 106.449) (-174.811, 414.541, 106.453) ( 0.00, 0.01, 0.00)
185: bond (-38.911, 392.669, -61.048) (-38.912, 392.692, -61.049) ( 0.00, 0.01, 0.00)
185: angle (-127.613, 12.252, 160.145) (-127.610, 12.252, 160.149) ( 0.00, 0.00, 0.00)
185: torsion ( -2.732, -0.720, -2.890) ( -2.732, -0.720, -2.890) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -5.557, 10.317, 10.242) ( -5.557, 10.317, 10.242) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 11 (-20.966, -20.102, 4.975) (-20.928, -20.032, 4.860) ( 0.18, 0.35, 2.30)
185: bond (-41.860, 12.275, 5.586) (-41.836, 12.302, 5.588) ( 0.06, 0.22, 0.04)
185: angle ( 69.839, -39.509, -31.067) ( 69.854, -39.497, -31.064) ( 0.02, 0.03, 0.01)
185: torsion ( -0.189, -6.630, 19.989) ( -0.189, -6.629, 20.004) ( 0.00, 0.01, 0.08)
185: oop ( 0.011, -0.185, 0.813) ( 0.009, -0.153, 0.679) ( 0.00, 0.58, 10.96)
185: vdw (-48.767, 13.946, 9.654) (-48.766, 13.946, 9.654) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 12 (-48.581, -9.470, -19.172) (-48.539, -9.460, -19.017) ( 0.09, 0.10, 0.81)
185: bond ( -0.522, -5.772, -1.974) ( -0.494, -5.746, -1.972) ( 1.41, 0.45, 0.11)
185: angle ( -0.732, 44.691, 10.937) ( -0.720, 44.702, 10.937) ( 0.94, 0.03, 0.01)
185: torsion ( -0.099, 3.487, -16.209) ( -0.099, 3.488, -16.189) ( 0.00, 0.03, 0.12)
185: oop ( -0.009, 0.183, -0.813) ( -0.008, 0.154, -0.681) ( 0.00, 0.55, 10.78)
185: vdw (-47.219, -52.059, -11.113) (-47.218, -52.058, -11.113) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 13 ( 9.293, -180.393, -83.284) ( 9.342, -180.430, -82.952) ( 0.53, 0.02, 0.40)
185: bond ( 24.471, 24.991, 4.696) ( 24.500, 25.014, 4.698) ( 0.12, 0.09, 0.05)
185: angle ( 25.642, -148.454, -38.576) ( 25.652, -148.439, -38.575) ( 0.04, 0.01, 0.00)
185: torsion ( -0.403, 5.757, -21.735) ( -0.403, 5.759, -21.714) ( 0.00, 0.02, 0.09)
185: oop ( -0.046, 0.462, -1.801) ( -0.038, 0.384, -1.493) ( 0.04, 3.62, 17.10)
185: vdw (-40.370, -63.151, -25.868) (-40.369, -63.148, -25.869) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 14 (-42.054, 117.304, 95.769) (-42.015, 117.511, 95.181) ( 0.09, 0.18, 0.61)
185: bond ( 37.481, 29.457, 7.570) ( 37.518, 29.484, 7.573) ( 0.10, 0.09, 0.04)
185: angle (-87.919, 119.484, 35.823) (-87.903, 119.502, 35.823) ( 0.02, 0.02, 0.00)
185: torsion ( 0.037, -18.981, 76.061) ( 0.037, -18.979, 76.080) ( 0.00, 0.01, 0.03)
185: oop ( 0.098, -0.925, 3.573) ( 0.082, -0.766, 2.961) ( 0.16, 14.72, 17.12)
185: vdw ( 8.249, -11.731, -27.257) ( 8.251, -11.730, -27.257) ( 0.02, 0.01, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 15 ( -1.243, 58.634, -46.276) ( -1.214, 58.603, -45.898) ( 2.34, 0.05, 0.82)
185: bond (-12.815, -46.771, -13.270) (-12.788, -46.744, -13.267) ( 0.21, 0.06, 0.02)
185: angle (-11.262, 40.158, 14.208) (-11.244, 40.172, 14.209) ( 0.15, 0.04, 0.01)
185: torsion ( -0.183, 11.511, -45.098) ( -0.182, 11.513, -45.079) ( 0.01, 0.02, 0.04)
185: oop ( 0.104, 0.467, -2.195) ( 0.086, 0.393, -1.840) ( 0.19, 3.49, 16.15)
185: vdw ( 22.912, 53.269, 0.079) ( 22.914, 53.270, 0.079) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 16 (-70.569, 83.859, 43.385) (-70.528, 83.986, 43.087) ( 0.06, 0.15, 0.69)
185: bond ( 43.014, -9.899, 0.673) ( 43.044, -9.875, 0.676) ( 0.07, 0.23, 0.16)
185: angle (-68.869, 37.289, 8.467) (-68.859, 37.304, 8.468) ( 0.01, 0.04, 0.01)
185: torsion ( 0.769, -2.246, 11.569) ( 0.769, -2.244, 11.589) ( 0.00, 0.06, 0.17)
185: oop ( -0.003, -0.515, 1.925) ( -0.002, -0.430, 1.604) ( 0.00, 4.40, 16.70)
185: vdw (-45.480, 59.229, 20.751) (-45.480, 59.232, 20.751) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 17 (-192.991, -395.724, -129.219) (-192.952, -395.744, -128.985) ( 0.02, 0.00, 0.18)
185: bond (-83.920, -169.485, -3.556) (-83.894, -169.461, -3.554) ( 0.03, 0.01, 0.05)
185: angle (-42.478, -50.466, 12.902) (-42.472, -50.457, 12.906) ( 0.01, 0.02, 0.03)
185: torsion ( -6.887, -7.603, 23.877) ( -6.886, -7.602, 23.883) ( 0.01, 0.00, 0.02)
185: oop ( -0.030, 0.296, -1.145) ( -0.024, 0.239, -0.925) ( 0.02, 1.68, 19.26)
185: vdw (-59.677, -168.466, -161.298) (-59.676, -168.463, -161.295) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 18 (112.561, 217.395, -31.782) (112.595, 217.437, -31.748) ( 0.03, 0.02, 0.11)
185: bond (-49.686, 185.503, 41.124) (-49.667, 185.531, 41.145) ( 0.04, 0.02, 0.05)
185: angle ( 82.350, 40.943, -55.198) ( 82.361, 40.956, -55.186) ( 0.01, 0.03, 0.02)
185: torsion ( 14.356, 1.064, -19.115) ( 14.358, 1.065, -19.114) ( 0.01, 0.09, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 65.542, -10.115, 1.408) ( 65.543, -10.115, 1.408) ( 0.00, 0.00, 0.01)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 19 ( -7.556, -40.622, 47.751) ( -7.528, -40.592, 47.780) ( 0.37, 0.07, 0.06)
185: bond ( 8.410, 11.000, -20.862) ( 8.429, 11.018, -20.842) ( 0.22, 0.17, 0.10)
185: angle (-22.599, -32.864, 60.998) (-22.591, -32.855, 61.007) ( 0.04, 0.03, 0.01)
185: torsion ( -9.611, -2.930, -2.776) ( -9.609, -2.929, -2.775) ( 0.01, 0.04, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 16.243, -15.827, 10.390) ( 16.243, -15.827, 10.390) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 20 ( 1.672, -290.290, 5.310) ( 1.753, -290.231, 5.260) ( 4.83, 0.02, 0.95)
185: bond ( 48.860, -351.645, 36.679) ( 48.891, -351.609, 36.683) ( 0.06, 0.01, 0.01)
185: angle ( 22.349, 106.451, -23.941) ( 22.368, 106.474, -23.939) ( 0.09, 0.02, 0.01)
185: torsion (-11.068, 6.550, 9.919) (-11.065, 6.550, 9.936) ( 0.03, 0.01, 0.17)
185: oop ( -0.208, 0.011, 0.576) ( -0.182, 0.010, 0.502) ( 0.55, 0.00, 4.26)
185: vdw (-58.262, -51.657, -17.922) (-58.260, -51.656, -17.922) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 21 (119.256, 619.890, 24.768) (119.296, 619.932, 24.770) ( 0.03, 0.01, 0.01)
185: bond (128.450, 492.247, 22.211) (128.464, 492.286, 22.213) ( 0.01, 0.01, 0.01)
185: angle (-17.445, 89.502, -16.170) (-17.428, 89.506, -16.167) ( 0.09, 0.00, 0.01)
185: torsion (-10.722, 1.793, 30.081) (-10.721, 1.793, 30.093) ( 0.02, 0.00, 0.04)
185: oop ( 0.038, 0.000, -0.106) ( 0.044, -0.002, -0.120) ( 0.02, 0.00, 0.14)
185: vdw ( 18.935, 36.347, -11.248) ( 18.937, 36.348, -11.248) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 22 (-31.149, -65.327, 7.485) (-31.139, -65.263, 7.617) ( 0.03, 0.10, 1.77)
185: bond (-184.821, -85.790, -66.524) (-184.791, -85.756, -66.519) ( 0.02, 0.04, 0.01)
185: angle (174.270, -73.330, 73.268) (174.287, -73.310, 73.269) ( 0.01, 0.03, 0.00)
185: torsion ( -3.641, 0.520, 8.689) ( -3.637, 0.520, 8.711) ( 0.09, 0.01, 0.25)
185: oop ( 0.165, -0.030, -0.436) ( 0.125, -0.023, -0.332) ( 0.66, 0.02, 4.54)
185: vdw (-17.123, 93.304, -7.512) (-17.123, 93.307, -7.512) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 23 (-23.983, -22.539, -15.355) (-23.974, -22.473, -15.214) ( 0.04, 0.29, 0.92)
185: bond (107.750, -252.321, 56.463) (107.775, -252.281, 56.468) ( 0.02, 0.02, 0.01)
185: angle (-188.480, 168.110, -74.826) (-188.460, 168.128, -74.824) ( 0.01, 0.01, 0.00)
185: torsion ( 4.764, -0.733, -12.644) ( 4.767, -0.733, -12.617) ( 0.08, 0.01, 0.21)
185: oop ( 0.167, -0.024, -0.427) ( 0.126, -0.018, -0.319) ( 0.69, 0.02, 4.59)
185: vdw ( 51.816, 62.429, 16.078) ( 51.817, 62.430, 16.078) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 24 (-340.956, 471.644, -155.708) (-340.799, 471.689, -155.922) ( 0.05, 0.01, 0.14)
185: bond (-87.772, 315.177, -53.391) (-87.729, 315.209, -53.383) ( 0.05, 0.01, 0.01)
185: angle (-266.595, 179.453, -119.794) (-266.580, 179.480, -119.794) ( 0.01, 0.02, 0.00)
185: torsion ( -3.047, 0.367, 8.319) ( -3.044, 0.367, 8.338) ( 0.10, 0.00, 0.23)
185: oop ( -0.533, 0.079, 1.372) ( -0.437, 0.065, 1.131) ( 5.14, 0.12, 17.58)
185: vdw ( 16.992, -23.433, 7.787) ( 16.992, -23.432, 7.787) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 25 (125.716, -305.181, 59.352) (125.829, -305.134, 59.218) ( 0.09, 0.02, 0.22)
185: bond (-30.214, 190.400, -29.022) (-30.176, 190.432, -29.016) ( 0.12, 0.02, 0.02)
185: angle (111.351, -427.295, 73.315) (111.360, -427.271, 73.317) ( 0.01, 0.01, 0.00)
185: torsion ( 6.776, -0.115, -18.396) ( 6.779, -0.115, -18.376) ( 0.05, 0.00, 0.11)
185: oop ( -0.289, 0.080, 0.729) ( -0.226, 0.067, 0.569) ( 1.83, 0.11, 11.64)
185: vdw ( 38.092, -68.250, 32.725) ( 38.092, -68.247, 32.725) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 26 (-217.964, -53.713, -70.476) (-217.943, -53.662, -70.386) ( 0.01, 0.09, 0.13)
185: bond (-129.118, -144.702, -38.830) (-129.088, -144.673, -38.826) ( 0.02, 0.02, 0.01)
185: angle (-92.939, 94.229, -67.021) (-92.923, 94.245, -67.016) ( 0.02, 0.02, 0.01)
185: torsion ( -0.862, -0.355, 1.681) ( -0.860, -0.355, 1.692) ( 0.17, 0.01, 0.62)
185: oop ( 0.159, -0.034, -0.406) ( 0.132, -0.028, -0.336) ( 0.43, 0.02, 2.81)
185: vdw ( 4.796, -2.851, 34.099) ( 4.796, -2.851, 34.100) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 27 (309.239, -201.556, 101.651) (309.302, -201.516, 101.608) ( 0.02, 0.02, 0.04)
185: bond (248.311, -157.888, 106.012) (248.345, -157.860, 106.018) ( 0.01, 0.02, 0.01)
185: angle ( 48.554, -35.777, 18.789) ( 48.560, -35.759, 18.792) ( 0.01, 0.05, 0.01)
185: torsion ( 9.873, -2.247, -25.452) ( 9.874, -2.247, -25.445) ( 0.01, 0.00, 0.03)
185: oop ( -0.142, 0.030, 0.372) ( -0.120, 0.025, 0.314) ( 0.31, 0.01, 2.16)
185: vdw ( 2.642, -5.673, 1.931) ( 2.643, -5.673, 1.931) ( 0.02, 0.00, 0.01)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 28 ( 87.379, -176.189, 45.678) ( 87.415, -176.122, 45.774) ( 0.04, 0.04, 0.21)
185: bond (-122.952, 125.551, -56.601) (-122.912, 125.596, -56.593) ( 0.03, 0.04, 0.01)
185: angle (212.046, -303.014, 100.749) (212.065, -302.998, 100.753) ( 0.01, 0.01, 0.00)
185: torsion ( -1.009, -0.804, 2.730) ( -1.007, -0.804, 2.747) ( 0.24, 0.01, 0.65)
185: oop ( 0.144, -0.028, -0.384) ( 0.119, -0.023, -0.317) ( 0.35, 0.01, 2.55)
185: vdw ( -0.850, 2.107, -0.816) ( -0.850, 2.107, -0.816) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 29 ( 28.638, 80.760, 2.152) ( 28.598, 80.784, 2.334) ( 0.14, 0.03, 8.48)
185: bond (-13.342, 5.622, -5.580) (-13.316, 5.627, -5.576) ( 0.19, 0.08, 0.08)
185: angle ( 29.775, 77.751, 7.356) ( 29.777, 77.759, 7.356) ( 0.00, 0.01, 0.01)
185: torsion ( 1.225, -0.163, -3.094) ( 1.225, -0.163, -3.091) ( 0.05, 0.00, 0.12)
185: oop ( 0.284, -0.046, -0.725) ( 0.216, -0.035, -0.551) ( 1.94, 0.05, 12.68)
185: vdw ( 10.696, -2.404, 4.196) ( 10.696, -2.404, 4.196) ( 0.00, 0.02, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 30 (-51.769, 170.421, -28.422) (-51.718, 170.451, -28.427) ( 0.10, 0.02, 0.02)
185: bond (-57.140, -0.068, -21.182) (-57.114, -0.050, -21.162) ( 0.05, 0.13, 0.09)
185: angle ( -4.494, 146.661, -12.973) ( -4.484, 146.674, -12.965) ( 0.24, 0.01, 0.07)
185: torsion ( -1.064, 4.904, 2.867) ( -1.063, 4.906, 2.871) ( 0.05, 0.03, 0.13)
185: oop ( -0.060, 0.012, 0.161) ( -0.046, 0.009, 0.123) ( 0.08, 0.00, 0.60)
185: vdw ( 10.989, 18.912, 2.706) ( 10.989, 18.913, 2.706) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 31 (-39.625, -46.446, 4.953) (-39.572, -46.418, 4.932) ( 0.13, 0.06, 0.43)
185: bond ( 24.264, 1.025, -37.484) ( 24.284, 1.044, -37.464) ( 0.08, 1.86, 0.05)
185: angle (-64.819, -62.366, 28.293) (-64.808, -62.354, 28.302) ( 0.02, 0.02, 0.03)
185: torsion ( 1.880, 5.952, 6.218) ( 1.882, 5.952, 6.219) ( 0.08, 0.01, 0.01)
185: oop ( -0.086, 0.018, 0.218) ( -0.066, 0.014, 0.166) ( 0.18, 0.01, 1.13)
185: vdw ( -0.864, 8.926, 7.708) ( -0.864, 8.926, 7.708) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 32 ( 17.161, 37.789, -11.581) ( 17.192, 37.821, -11.550) ( 0.18, 0.08, 0.27)
185: bond ( -6.574, -42.124, 16.847) ( -6.556, -42.105, 16.867) ( 0.28, 0.05, 0.12)
185: angle ( 18.684, 57.126, -24.812) ( 18.694, 57.137, -24.802) ( 0.05, 0.02, 0.04)
185: torsion ( 8.251, 21.142, 0.462) ( 8.253, 21.143, 0.462) ( 0.03, 0.01, 0.04)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -3.200, 1.645, -4.077) ( -3.200, 1.645, -4.077) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 33 ( -4.601, -28.457, -17.819) ( -4.572, -28.428, -17.789) ( 0.61, 0.10, 0.16)
185: bond ( -2.307, 38.602, 27.693) ( -2.289, 38.622, 27.712) ( 0.80, 0.05, 0.07)
185: angle ( -1.034, -67.182, -17.928) ( -1.026, -67.173, -17.919) ( 0.78, 0.01, 0.05)
185: torsion ( 2.723, -0.138, 0.283) ( 2.724, -0.137, 0.284) ( 0.06, 0.01, 0.02)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -3.981, 0.260, -27.867) ( -3.981, 0.260, -27.866) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 34 ( 9.373, -5.263, -5.246) ( 9.379, -5.250, -5.243) ( 0.06, 0.24, 0.06)
185: bond ( 6.793, -18.562, 0.914) ( 6.794, -18.550, 0.914) ( 0.03, 0.07, 0.01)
185: angle ( 12.826, 4.169, -10.756) ( 12.830, 4.169, -10.754) ( 0.03, 0.01, 0.02)
185: torsion ( 6.776, 2.158, -6.569) ( 6.777, 2.159, -6.568) ( 0.00, 0.00, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw (-17.022, 6.971, 11.165) (-17.022, 6.971, 11.165) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 35 ( 8.439, 3.595, -13.990) ( 8.444, 3.600, -13.978) ( 0.06, 0.12, 0.09)
185: bond ( 4.852, 7.538, -18.762) ( 4.853, 7.540, -18.751) ( 0.02, 0.03, 0.06)
185: angle ( 17.637, -2.460, 3.577) ( 17.641, -2.458, 3.577) ( 0.02, 0.08, 0.02)
185: torsion ( -2.872, 1.678, -0.068) ( -2.872, 1.678, -0.068) ( 0.01, 0.02, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw (-11.178, -3.161, 1.263) (-11.178, -3.161, 1.263) ( 0.00, 0.00, 0.01)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 36 ( 13.034, 2.868, 7.553) ( 13.047, 2.872, 7.558) ( 0.11, 0.11, 0.06)
185: bond ( 19.930, -1.163, -2.917) ( 19.944, -1.163, -2.916) ( 0.07, 0.01, 0.01)
185: angle ( -0.525, 7.456, -6.566) ( -0.525, 7.459, -6.563) ( 0.00, 0.03, 0.06)
185: torsion ( 0.113, -3.557, 2.187) ( 0.113, -3.556, 2.187) ( 0.00, 0.01, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -6.484, 0.132, 14.849) ( -6.484, 0.132, 14.849) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 37 ( 7.808, 6.534, 2.461) ( 7.812, 6.547, 2.466) ( 0.05, 0.20, 0.20)
185: bond ( -5.121, 18.462, -2.248) ( -5.120, 18.475, -2.248) ( 0.02, 0.07, 0.01)
185: angle ( 12.554, 2.071, -11.579) ( 12.556, 2.071, -11.575) ( 0.02, 0.01, 0.03)
185: torsion ( 8.704, 1.762, -5.344) ( 8.705, 1.762, -5.344) ( 0.01, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -8.328, -15.761, 21.633) ( -8.328, -15.761, 21.633) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 38 ( 4.689, 1.345, 14.511) ( 4.695, 1.349, 14.523) ( 0.11, 0.32, 0.08)
185: bond ( -4.521, -7.164, 18.317) ( -4.520, -7.162, 18.328) ( 0.02, 0.03, 0.06)
185: angle ( -8.158, 5.530, 0.150) ( -8.155, 5.532, 0.151) ( 0.04, 0.04, 0.01)
185: torsion ( 2.436, -2.304, -0.299) ( 2.436, -2.304, -0.299) ( 0.01, 0.01, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 14.933, 5.283, -3.657) ( 14.933, 5.283, -3.657) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 39 ( -0.359, 4.608, 8.965) ( -0.353, 4.620, 8.968) ( 0.21, 0.28, 0.03)
185: bond ( -6.686, 18.075, -0.977) ( -6.685, 18.088, -0.977) ( 0.03, 0.07, 0.01)
185: angle (-13.717, -4.486, 10.782) (-13.713, -4.486, 10.784) ( 0.02, 0.01, 0.02)
185: torsion ( -5.879, -1.787, 7.143) ( -5.879, -1.787, 7.143) ( 0.00, 0.00, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 25.924, -7.195, -7.982) ( 25.924, -7.195, -7.982) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 40 (-15.640, -4.131, 5.459) (-15.626, -4.128, 5.464) ( 0.09, 0.07, 0.09)
185: bond (-20.987, 1.060, 3.290) (-20.973, 1.060, 3.290) ( 0.06, 0.01, 0.01)
185: angle ( 1.888, -7.800, 14.544) ( 1.888, -7.797, 14.548) ( 0.01, 0.03, 0.03)
185: torsion ( -0.238, 1.144, -1.889) ( -0.238, 1.144, -1.888) ( 0.00, 0.04, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 3.698, 1.465, -10.486) ( 3.698, 1.466, -10.486) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 41 ( -2.868, -8.359, 8.203) ( -2.864, -8.346, 8.208) ( 0.14, 0.16, 0.06)
185: bond ( 5.462, -18.914, 2.362) ( 5.463, -18.901, 2.362) ( 0.02, 0.07, 0.01)
185: angle (-11.884, -1.457, 15.815) (-11.882, -1.457, 15.819) ( 0.02, 0.01, 0.02)
185: torsion ( -6.481, -1.186, 5.499) ( -6.480, -1.186, 5.499) ( 0.01, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 10.035, 13.198, -15.473) ( 10.035, 13.198, -15.472) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 42 ( 2.797, 3.776, 4.300) ( 2.801, 3.789, 4.303) ( 0.13, 0.35, 0.08)
185: bond ( -3.557, 12.409, -0.546) ( -3.556, 12.422, -0.546) ( 0.03, 0.10, 0.00)
185: angle ( 17.083, 5.825, 21.266) ( 17.086, 5.825, 21.269) ( 0.01, 0.00, 0.01)
185: torsion ( -0.038, -0.009, 0.033) ( -0.038, -0.009, 0.033) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw (-10.691, -14.448, -16.454) (-10.691, -14.448, -16.453) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 43 ( 8.026, 3.053, 2.790) ( 8.040, 3.056, 2.793) ( 0.17, 0.09, 0.13)
185: bond ( 12.762, -0.692, -1.574) ( 12.775, -0.692, -1.574) ( 0.11, 0.01, 0.02)
185: angle ( 2.727, 6.099, 19.454) ( 2.727, 6.101, 19.457) ( 0.00, 0.04, 0.01)
185: torsion ( 0.016, -0.402, 0.307) ( 0.016, -0.402, 0.307) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -7.478, -1.951, -15.397) ( -7.478, -1.951, -15.397) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 44 ( 1.200, 1.204, 8.941) ( 1.203, 1.208, 8.953) ( 0.28, 0.36, 0.14)
185: bond ( -2.604, -4.517, 11.804) ( -2.604, -4.515, 11.816) ( 0.02, 0.04, 0.10)
185: angle ( 16.627, 9.458, 7.279) ( 16.629, 9.461, 7.279) ( 0.01, 0.03, 0.01)
185: torsion ( 0.483, -0.369, -0.034) ( 0.483, -0.369, -0.034) ( 0.01, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw (-13.306, -3.369, -10.108) (-13.306, -3.369, -10.108) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 45 ( 38.713, 44.328, 7.887) ( 38.722, 44.347, 7.854) ( 0.02, 0.04, 0.42)
185: bond ( 43.946, 43.820, 9.845) ( 43.953, 43.828, 9.845) ( 0.02, 0.02, 0.01)
185: angle ( -4.853, 4.607, 1.140) ( -4.851, 4.609, 1.140) ( 0.04, 0.04, 0.01)
185: torsion ( -0.054, 0.616, -2.505) ( -0.054, 0.616, -2.500) ( 0.00, 0.02, 0.19)
185: oop ( 0.003, -0.054, 0.231) ( 0.002, -0.045, 0.193) ( 0.00, 0.05, 0.89)
185: vdw ( -0.328, -4.660, -0.824) ( -0.328, -4.660, -0.824) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 46 (-18.395, 57.830, 23.586) (-18.389, 57.857, 23.541) ( 0.03, 0.05, 0.19)
185: bond (-10.669, 53.306, 13.917) (-10.668, 53.320, 13.918) ( 0.01, 0.03, 0.01)
185: angle ( 40.079, 7.653, 1.404) ( 40.082, 7.653, 1.404) ( 0.01, 0.00, 0.00)
185: torsion ( 0.080, -2.491, 9.598) ( 0.080, -2.490, 9.602) ( 0.00, 0.01, 0.05)
185: oop ( 0.007, -0.087, 0.339) ( 0.006, -0.074, 0.289) ( 0.00, 0.11, 1.71)
185: vdw (-47.891, -0.551, -1.672) (-47.889, -0.551, -1.672) ( 0.00, 0.00, 0.01)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 47 ( 12.896, -47.842, -29.476) ( 12.902, -47.867, -29.330) ( 0.05, 0.05, 0.50)
185: bond ( 16.083, -55.844, -15.523) ( 16.084, -55.831, -15.522) ( 0.01, 0.02, 0.01)
185: angle ( 16.899, 4.635, 0.843) ( 16.903, 4.635, 0.843) ( 0.02, 0.01, 0.00)
185: torsion ( -0.281, 4.759, -17.416) ( -0.281, 4.760, -17.411) ( 0.00, 0.01, 0.03)
185: oop ( -0.003, 0.252, -0.909) ( -0.003, 0.213, -0.768) ( 0.00, 0.98, 12.78)
185: vdw (-19.802, -1.643, 3.528) (-19.801, -1.643, 3.528) ( 0.01, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 48 (-13.369, -21.958, 16.625) (-13.356, -21.953, 16.629) ( 0.10, 0.02, 0.02)
185: bond (-18.943, -0.495, 4.460) (-18.930, -0.495, 4.461) ( 0.07, 0.00, 0.02)
185: angle ( 2.111, -25.347, 6.142) ( 2.111, -25.343, 6.145) ( 0.01, 0.02, 0.04)
185: torsion ( 2.357, 0.951, 10.106) ( 2.357, 0.952, 10.106) ( 0.00, 0.04, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 1.107, 2.933, -4.084) ( 1.107, 2.933, -4.084) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 49 ( 5.762, -15.925, 9.043) ( 5.768, -15.919, 9.052) ( 0.11, 0.04, 0.10)
185: bond ( 1.912, 1.900, 3.242) ( 1.915, 1.902, 3.250) ( 0.15, 0.15, 0.25)
185: angle (-32.893, -8.313, 24.245) (-32.891, -8.310, 24.246) ( 0.01, 0.04, 0.00)
185: torsion ( 0.587, 3.391, -2.331) ( 0.588, 3.391, -2.331) ( 0.03, 0.00, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 36.156, -12.903, -16.113) ( 36.157, -12.903, -16.113) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 50 ( -1.794, 13.571, -14.957) ( -1.790, 13.584, -14.954) ( 0.22, 0.09, 0.02)
185: bond ( -5.047, 12.898, 0.979) ( -5.045, 12.910, 0.979) ( 0.04, 0.09, 0.01)
185: angle ( 6.345, 3.861, -18.227) ( 6.346, 3.862, -18.224) ( 0.03, 0.01, 0.01)
185: torsion ( -2.173, -0.796, -0.702) ( -2.172, -0.796, -0.702) ( 0.02, 0.01, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -0.919, -2.393, 2.993) ( -0.919, -2.392, 2.993) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 51 ( 5.006, 11.117, -16.029) ( 5.019, 11.120, -16.025) ( 0.26, 0.02, 0.02)
185: bond ( 7.392, 0.592, -2.237) ( 7.405, 0.592, -2.236) ( 0.17, 0.01, 0.05)
185: angle (-10.078, 18.633, -28.438) (-10.078, 18.635, -28.435) ( 0.00, 0.01, 0.01)
185: torsion ( 0.198, 2.152, 1.225) ( 0.198, 2.152, 1.225) ( 0.00, 0.02, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 7.494, -10.259, 13.421) ( 7.494, -10.259, 13.422) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 52 ( 0.874, 5.631, -19.225) ( 0.880, 5.637, -19.217) ( 0.47, 0.09, 0.05)
185: bond ( -6.958, -6.497, -10.205) ( -6.955, -6.494, -10.198) ( 0.05, 0.05, 0.07)
185: angle ( 6.830, 14.880, -14.137) ( 6.831, 14.882, -14.136) ( 0.02, 0.01, 0.01)
185: torsion ( 0.986, -0.661, -0.252) ( 0.986, -0.661, -0.252) ( 0.04, 0.01, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 0.017, -2.090, 5.369) ( 0.017, -2.090, 5.369) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 53 (162.332, -31.360, 165.767) (162.312, -31.329, 165.841) ( 0.01, 0.10, 0.04)
185: bond ( 20.228, -169.925, 23.926) ( 20.227, -169.904, 23.926) ( 0.00, 0.01, 0.00)
185: angle ( 33.422, 5.569, 11.284) ( 33.427, 5.569, 11.285) ( 0.01, 0.00, 0.01)
185: torsion ( 11.888, -2.850, -30.292) ( 11.888, -2.850, -30.287) ( 0.01, 0.00, 0.01)
185: oop ( 0.236, -0.056, -0.599) ( 0.210, -0.050, -0.533) ( 0.62, 0.03, 3.94)
185: vdw ( 96.558, 135.903, 161.448) ( 96.559, 135.906, 161.451) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 54 ( 6.868, -11.480, 4.680) ( 6.872, -11.467, 4.683) ( 0.07, 0.11, 0.06)
185: bond ( -3.346, -9.614, -0.475) ( -3.344, -9.602, -0.475) ( 0.05, 0.13, 0.00)
185: angle ( 4.186, -1.551, 1.860) ( 4.189, -1.551, 1.862) ( 0.07, 0.02, 0.12)
185: torsion ( -0.343, 0.074, 0.922) ( -0.343, 0.074, 0.923) ( 0.00, 0.00, 0.05)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 6.371, -0.389, 2.373) ( 6.371, -0.389, 2.373) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 55 ( 3.014, 2.398, 11.667) ( 3.022, 2.404, 11.675) ( 0.24, 0.24, 0.06)
185: bond ( -6.207, 5.487, 6.557) ( -6.202, 5.491, 6.563) ( 0.08, 0.07, 0.08)
185: angle ( 0.093, -6.009, 5.115) ( 0.096, -6.008, 5.117) ( 0.02, 0.02, 0.03)
185: torsion ( -0.228, -0.987, 0.610) ( -0.228, -0.987, 0.610) ( 0.00, 0.05, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 9.356, 3.907, -0.615) ( 9.356, 3.907, -0.615) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 56 ( 10.342, -0.931, -8.154) ( 10.346, -0.927, -8.142) ( 0.04, 0.42, 0.15)
185: bond ( -0.146, 4.226, -9.796) ( -0.146, 4.229, -9.784) ( 0.00, 0.05, 0.12)
185: angle ( 3.610, -6.420, -2.828) ( 3.614, -6.418, -2.828) ( 0.10, 0.03, 0.01)
185: torsion ( 0.452, -2.813, -1.222) ( 0.452, -2.812, -1.222) ( 0.00, 0.02, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 6.425, 4.075, 5.692) ( 6.425, 4.075, 5.692) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 57 ( -6.624, -14.288, -2.175) ( -6.621, -14.278, -2.169) ( 0.05, 0.07, 0.31)
185: bond ( 0.989, -14.292, -9.940) ( 0.989, -14.283, -9.936) ( 0.01, 0.07, 0.05)
185: angle ( 8.783, 7.248, -9.549) ( 8.785, 7.249, -9.547) ( 0.03, 0.01, 0.02)
185: torsion ( -9.476, -9.922, 13.320) ( -9.476, -9.922, 13.320) ( 0.00, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -6.919, 2.677, 3.994) ( -6.919, 2.677, 3.994) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 58 ( 8.994, -1.935, -21.348) ( 9.005, -1.929, -21.345) ( 0.13, 0.30, 0.01)
185: bond ( 12.966, 7.217, -1.458) ( 12.977, 7.220, -1.458) ( 0.08, 0.05, 0.01)
185: angle ( 2.755, -7.423, -12.226) ( 2.756, -7.421, -12.223) ( 0.02, 0.03, 0.02)
185: torsion ( 2.153, -6.788, -14.449) ( 2.153, -6.787, -14.450) ( 0.00, 0.01, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -8.881, 5.059, 6.785) ( -8.881, 5.059, 6.785) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 59 ( -8.671, -11.979, -0.173) ( -8.660, -11.973, -0.169) ( 0.13, 0.05, 0.06)
185: bond (-16.832, -10.136, 1.712) (-16.822, -10.133, 1.713) ( 0.06, 0.04, 0.01)
185: angle ( 6.492, -9.808, 5.760) ( 6.493, -9.806, 5.763) ( 0.01, 0.02, 0.05)
185: torsion ( -0.020, -0.277, -1.833) ( -0.020, -0.276, -1.833) ( 0.00, 0.02, 0.02)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 1.689, 8.241, -5.813) ( 1.689, 8.241, -5.813) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 60 ( 0.581, -21.765, 10.171) ( 0.590, -21.757, 10.175) ( 0.53, 0.03, 0.04)
185: bond ( 15.609, -12.895, 6.060) ( 15.617, -12.890, 6.061) ( 0.05, 0.04, 0.02)
185: angle ( -5.964, -6.114, 2.360) ( -5.963, -6.113, 2.363) ( 0.02, 0.02, 0.12)
185: torsion ( -8.008, -7.854, 3.930) ( -8.008, -7.853, 3.930) ( 0.01, 0.01, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -1.057, 5.099, -2.180) ( -1.057, 5.099, -2.179) ( 0.00, 0.00, 0.01)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 61 ( 2.912, 13.405, 16.850) ( 2.914, 13.409, 16.863) ( 0.09, 0.03, 0.08)
185: bond ( -1.242, -3.976, 13.089) ( -1.242, -3.975, 13.101) ( 0.01, 0.03, 0.10)
185: angle ( -1.996, 20.852, 6.138) ( -1.994, 20.855, 6.138) ( 0.09, 0.01, 0.00)
185: torsion ( 5.685, -0.198, 0.479) ( 5.686, -0.198, 0.479) ( 0.01, 0.00, 0.00)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 0.465, -3.273, -2.855) ( 0.465, -3.273, -2.855) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 62 ( 0.638, 16.986, 4.348) ( 0.648, 16.991, 4.350) ( 0.67, 0.04, 0.06)
185: bond ( 10.808, 6.980, -0.988) ( 10.817, 6.984, -0.988) ( 0.09, 0.06, 0.01)
185: angle ( -6.882, 12.809, 15.223) ( -6.881, 12.811, 15.225) ( 0.01, 0.01, 0.01)
185: torsion ( -2.284, 2.981, -3.935) ( -2.284, 2.981, -3.935) ( 0.01, 0.01, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( -1.004, -5.785, -5.952) ( -1.004, -5.784, -5.952) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: 63 ( -5.490, 12.050, 9.477) ( -5.480, 12.057, 9.480) ( 0.17, 0.06, 0.04)
185: bond ( -8.767, 6.776, -2.293) ( -8.759, 6.781, -2.292) ( 0.10, 0.07, 0.03)
185: angle ( 5.404, 14.181, 21.304) ( 5.405, 14.183, 21.306) ( 0.02, 0.01, 0.01)
185: torsion ( -3.779, -3.434, 4.280) ( -3.778, -3.434, 4.281) ( 0.00, 0.00, 0.01)
185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: vdw ( 1.652, -5.474, -13.815) ( 1.652, -5.474, -13.814) ( 0.00, 0.00, 0.00)
185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
185: ok 36 # gradients
185: 1..36
178/229 Test #185: test_ffuff_1 ..................... Passed 11.18 sec
test 186
Start 186: test_formalcharge_1
186: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "formalcharge" "1"
186: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
186: Environment variables:
186: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
186: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
186: Test timeout computed to be: 1500
186: # Testing molecular formal charges...
179: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02)
179: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00)
179: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00)
179: torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01)
179: oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42)
179: vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00)
179: electro ( 0.047, -1.041, 0.262) ( 0.047, -1.041, 0.262) ( 0.00, 0.00, 0.00)
179: 13 ( 2.757, -5.629, 1.087) ( 2.764, -5.622, 1.091) ( 0.25, 0.13, 0.32)
179: bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01)
179: angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00)
179: strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00)
179: torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02)
179: oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00)
179: vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00)
179: electro ( 0.396, 0.611, -0.010) ( 0.396, 0.611, -0.010) ( 0.00, 0.00, 0.00)
179: 14 ( -1.335, -2.141, 0.084) ( -1.328, -2.134, 0.089) ( 0.50, 0.31, 0.04)
179: bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02)
179: angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00)
179: strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00)
179: torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01)
179: oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00)
179: vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00)
179: electro ( -0.806, 0.290, -0.101) ( -0.806, 0.290, -0.101) ( 0.00, 0.00, 0.00)
179: 15 ( 3.031, -0.230, 0.341) ( 3.037, -0.223, 0.340) ( 0.22, 0.15, 0.03)
179: bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01)
179: angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00)
179: strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00)
179: torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01)
179: oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00)
179: vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00)
179: electro ( 1.026, -0.090, 0.154) ( 1.026, -0.090, 0.154) ( 0.00, 0.00, 0.00)
179: 16 ( 12.370, 1.930, 0.944) ( 12.375, 1.941, 0.966) ( 0.04, 0.55, 2.13)
179: bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03)
179: angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00)
179: strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00)
179: torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01)
179: oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13)
179: vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00)
179: electro ( -0.154, 1.229, -0.132) ( -0.154, 1.229, -0.132) ( 0.00, 0.00, 0.00)
179: 17 (-13.450, 41.014, -7.667) (-13.439, 41.016, -7.711) ( 0.08, 0.00, 0.58)
179: bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02)
179: angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00)
179: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00)
179: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02)
179: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03)
186: ok 1
186: 1..1
179/229 Test #186: test_formalcharge_1 .............. Passed 0.63 sec
test 187
Start 187: test_format_1
187: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "format" "1"
187: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
187: Environment variables:
187: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
187: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
187: Test timeout computed to be: 1500
187: # Unit tests for OBFormat
187: 1..4
187: ok 1
187: ok 2
187: ok 3
187: ok 4
180/229 Test #187: test_format_1 .................... Passed 0.30 sec
test 188
Start 188: test_formula_1
188: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "formula" "1"
188: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
188: Environment variables:
188: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
188: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
188: Test timeout computed to be: 1500
188: # Testing molecular formulas...
188: ok 1 # molecular formula
188: ok 2 # molecular weight
188: ok 3 # molecular exact mass
188: ok 4 # molecular hydrogen-added formula
188: ok 5 # molecule + hydrogens weight
188: ok 6 # molecular exact mass after hydrogen addition
188: ok 7 # molecular formula
188: ok 8 # molecular weight
188: ok 9 # molecular exact mass
188: ok 10 # molecular hydrogen-added formula
188: ok 11 # molecule + hydrogens weight
188: ok 12 # molecular exact mass after hydrogen addition
188: ok 13 # molecular formula
188: ok 14 # molecular weight
188: ok 15 # molecular exact mass
188: ok 16 # molecular hydrogen-added formula
188: ok 17 # molecule + hydrogens weight
188: ok 18 # molecular exact mass after hydrogen addition
188: ok 19 # molecular formula
188: ok 20 # molecular weight
188: ok 21 # molecular exact mass
188: ok 22 # molecular hydrogen-added formula
188: ok 23 # molecule + hydrogens weight
188: ok 24 # molecular exact mass after hydrogen addition
188: ok 25 # molecular formula
188: ok 26 # molecular weight
188: ok 27 # molecular exact mass
188: ok 28 # molecular hydrogen-added formula
188: ok 29 # molecule + hydrogens weight
188: ok 30 # molecular exact mass after hydrogen addition
188: ok 31 # molecular formula
188: ok 32 # molecular weight
188: ok 33 # molecular exact mass
188: ok 34 # molecular hydrogen-added formula
188: ok 35 # molecule + hydrogens weight
188: ok 36 # molecular exact mass after hydrogen addition
188: ok 37 # molecular formula
188: ok 38 # molecular weight
188: ok 39 # molecular exact mass
188: ok 40 # molecular hydrogen-added formula
188: ok 41 # molecule + hydrogens weight
188: ok 42 # molecular exact mass after hydrogen addition
188: ok 43 # molecular formula
188: ok 44 # molecular weight
188: ok 45 # molecular exact mass
188: ok 46 # molecular hydrogen-added formula
188: ok 47 # molecule + hydrogens weight
188: ok 48 # molecular exact mass after hydrogen addition
188: ok 49 # molecular formula
188: ok 50 # molecular weight
188: ok 51 # molecular exact mass
188: ok 52 # molecular hydrogen-added formula
188: ok 53 # molecule + hydrogens weight
188: ok 54 # molecular exact mass after hydrogen addition
188: ok 55 # molecular formula
188: ok 56 # molecular weight
188: ok 57 # molecular exact mass
188: ok 58 # molecular hydrogen-added formula
188: ok 59 # molecule + hydrogens weight
188: ok 60 # molecular exact mass after hydrogen addition
188: ok 61 # molecular formula
188: ok 62 # molecular weight
188: ok 63 # molecular exact mass
188: ok 64 # molecular hydrogen-added formula
188: ok 65 # molecule + hydrogens weight
188: ok 66 # molecular exact mass after hydrogen addition
188: ok 67 # molecular formula
188: ok 68 # molecular weight
188: ok 69 # molecular exact mass
188: ok 70 # molecular hydrogen-added formula
188: ok 71 # molecule + hydrogens weight
188: ok 72 # molecular exact mass after hydrogen addition
188: ok 73 # molecular formula
188: ok 74 # molecular weight
188: ok 75 # molecular exact mass
188: ok 76 # molecular hydrogen-added formula
188: ok 77 # molecule + hydrogens weight
188: ok 78 # molecular exact mass after hydrogen addition
188: ok 79 # molecular formula
188: ok 80 # molecular weight
188: ok 81 # molecular exact mass
188: ok 82 # molecular hydrogen-added formula
188: ok 83 # molecule + hydrogens weight
188: ok 84 # molecular exact mass after hydrogen addition
188: ok 85 # molecular formula
188: ok 86 # molecular weight
188: ok 87 # molecular exact mass
188: ok 88 # molecular hydrogen-added formula
188: ok 89 # molecule + hydrogens weight
188: ok 90 # molecular exact mass after hydrogen addition
188: ok 91 # molecular formula
188: ok 92 # molecular weight
188: ok 93 # molecular exact mass
188: ok 94 # molecular hydrogen-added formula
188: ok 95 # molecule + hydrogens weight
188: ok 96 # molecular exact mass after hydrogen addition
188: ok 97 # molecular formula
188: ok 98 # molecular weight
188: ok 99 # molecular exact mass
188: ok 100 # molecular hydrogen-added formula
188: ok 101 # molecule + hydrogens weight
188: ok 102 # molecular exact mass after hydrogen addition
188: ok 103 # molecular formula
188: ok 104 # molecular weight
188: ok 105 # molecular exact mass
188: ok 106 # molecular hydrogen-added formula
188: ok 107 # molecule + hydrogens weight
188: ok 108 # molecular exact mass after hydrogen addition
188: ok 109 # molecular formula
188: ok 110 # molecular weight
188: ok 111 # molecular exact mass
188: ok 112 # molecular hydrogen-added formula
188: ok 113 # molecule + hydrogens weight
188: ok 114 # molecular exact mass after hydrogen addition
188: ok 115 # molecular formula
188: ok 116 # molecular weight
188: ok 117 # molecular exact mass
188: ok 118 # molecular hydrogen-added formula
188: ok 119 # molecule + hydrogens weight
188: ok 120 # molecular exact mass after hydrogen addition
188: ok 121 # molecular formula
188: ok 122 # molecular weight
188: ok 123 # molecular exact mass
188: ok 124 # molecular hydrogen-added formula
188: ok 125 # molecule + hydrogens weight
188: ok 126 # molecular exact mass after hydrogen addition
188: ok 127 # molecular formula
188: ok 128 # molecular weight
188: ok 129 # molecular exact mass
188: ok 130 # molecular hydrogen-added formula
188: ok 131 # molecule + hydrogens weight
188: ok 132 # molecular exact mass after hydrogen addition
188: ok 133 # molecular formula
188: ok 134 # molecular weight
188: ok 135 # molecular exact mass
188: ok 136 # molecular hydrogen-added formula
188: ok 137 # molecule + hydrogens weight
188: ok 138 # molecular exact mass after hydrogen addition
188: ok 139 # molecular formula
188: ok 140 # molecular weight
188: ok 141 # molecular exact mass
188: ok 142 # molecular hydrogen-added formula
188: ok 143 # molecule + hydrogens weight
188: ok 144 # molecular exact mass after hydrogen addition
188: ok 145 # molecular formula
188: ok 146 # molecular weight
188: ok 147 # molecular exact mass
188: ok 148 # molecular hydrogen-added formula
188: ok 149 # molecule + hydrogens weight
188: ok 150 # molecular exact mass after hydrogen addition
188: ok 151 # molecular formula
188: ok 152 # molecular weight
188: ok 153 # molecular exact mass
188: ok 154 # molecular hydrogen-added formula
188: ok 155 # molecule + hydrogens weight
188: ok 156 # molecular exact mass after hydrogen addition
188: ok 157 # molecular formula
188: ok 158 # molecular weight
188: ok 159 # molecular exact mass
188: ok 160 # molecular hydrogen-added formula
188: ok 161 # molecule + hydrogens weight
188: ok 162 # molecular exact mass after hydrogen addition
188: ok 163 # molecular formula
188: ok 164 # molecular weight
188: ok 165 # molecular exact mass
188: ok 166 # molecular hydrogen-added formula
188: ok 167 # molecule + hydrogens weight
188: ok 168 # molecular exact mass after hydrogen addition
188: ok 169 # molecular formula
188: ok 170 # molecular weight
188: ok 171 # molecular exact mass
188: ok 172 # molecular hydrogen-added formula
188: ok 173 # molecule + hydrogens weight
188: ok 174 # molecular exact mass after hydrogen addition
188: ok 175 # molecular formula
188: ok 176 # molecular weight
188: ok 177 # molecular exact mass
188: ok 178 # molecular hydrogen-added formula
188: ok 179 # molecule + hydrogens weight
188: ok 180 # molecular exact mass after hydrogen addition
188: ok 181 # molecular formula
188: ok 182 # molecular weight
188: ok 183 # molecular exact mass
188: ok 184 # molecular hydrogen-added formula
188: ok 185 # molecule + hydrogens weight
188: ok 186 # molecular exact mass after hydrogen addition
188: ok 187 # molecular formula
188: ok 188 # molecular weight
188: ok 189 # molecular exact mass
188: ok 190 # molecular hydrogen-added formula
188: ok 191 # molecule + hydrogens weight
188: ok 192 # molecular exact mass after hydrogen addition
188: ok 193 # molecular formula
188: ok 194 # molecular weight
188: ok 195 # molecular exact mass
188: ok 196 # molecular hydrogen-added formula
188: ok 197 # molecule + hydrogens weight
188: ok 198 # molecular exact mass after hydrogen addition
188: ok 199 # molecular formula
188: ok 200 # molecular weight
188: ok 201 # molecular exact mass
188: ok 202 # molecular hydrogen-added formula
188: ok 203 # molecule + hydrogens weight
188: ok 204 # molecular exact mass after hydrogen addition
188: ok 205 # molecular formula
188: ok 206 # molecular weight
188: ok 207 # molecular exact mass
188: ok 208 # molecular hydrogen-added formula
188: ok 209 # molecule + hydrogens weight
188: ok 210 # molecular exact mass after hydrogen addition
188: ok 211 # molecular formula
188: ok 212 # molecular weight
188: ok 213 # molecular exact mass
188: ok 214 # molecular hydrogen-added formula
188: ok 215 # molecule + hydrogens weight
188: ok 216 # molecular exact mass after hydrogen addition
188: ok 217 # molecular formula
188: ok 218 # molecular weight
188: ok 219 # molecular exact mass
188: ok 220 # molecular hydrogen-added formula
188: ok 221 # molecule + hydrogens weight
188: ok 222 # molecular exact mass after hydrogen addition
188: ok 223 # molecular formula
188: ok 224 # molecular weight
188: ok 225 # molecular exact mass
188: ok 226 # molecular hydrogen-added formula
188: ok 227 # molecule + hydrogens weight
188: ok 228 # molecular exact mass after hydrogen addition
188: ok 229 # molecular formula
188: ok 230 # molecular weight
188: ok 231 # molecular exact mass
188: ok 232 # molecular hydrogen-added formula
188: ok 233 # molecule + hydrogens weight
188: ok 234 # molecular exact mass after hydrogen addition
188: ok 235 # molecular formula
188: ok 236 # molecular weight
188: ok 237 # molecular exact mass
188: ok 238 # molecular hydrogen-added formula
188: ok 239 # molecule + hydrogens weight
188: ok 240 # molecular exact mass after hydrogen addition
188: ok 241 # molecular formula
188: ok 242 # molecular weight
188: ok 243 # molecular exact mass
188: ok 244 # molecular hydrogen-added formula
188: ok 245 # molecule + hydrogens weight
188: ok 246 # molecular exact mass after hydrogen addition
188: ok 247 # molecular formula
188: ok 248 # molecular weight
188: ok 249 # molecular exact mass
188: ok 250 # molecular hydrogen-added formula
188: ok 251 # molecule + hydrogens weight
188: ok 252 # molecular exact mass after hydrogen addition
188: ok 253 # molecular formula
188: ok 254 # molecular weight
188: ok 255 # molecular exact mass
188: ok 256 # molecular hydrogen-added formula
188: ok 257 # molecule + hydrogens weight
188: ok 258 # molecular exact mass after hydrogen addition
188: ok 259 # molecular formula
188: ok 260 # molecular weight
188: ok 261 # molecular exact mass
188: ok 262 # molecular hydrogen-added formula
188: ok 263 # molecule + hydrogens weight
188: ok 264 # molecular exact mass after hydrogen addition
188: ok 265 # molecular formula
188: ok 266 # molecular weight
188: ok 267 # molecular exact mass
188: ok 268 # molecular hydrogen-added formula
188: ok 269 # molecule + hydrogens weight
188: ok 270 # molecular exact mass after hydrogen addition
188: ok 271 # molecular formula
188: ok 272 # molecular weight
188: ok 273 # molecular exact mass
188: ok 274 # molecular hydrogen-added formula
188: ok 275 # molecule + hydrogens weight
188: ok 276 # molecular exact mass after hydrogen addition
188: ok 277 # molecular formula
188: ok 278 # molecular weight
188: ok 279 # molecular exact mass
188: ok 280 # molecular hydrogen-added formula
188: ok 281 # molecule + hydrogens weight
188: ok 282 # molecular exact mass after hydrogen addition
188: ok 283 # molecular formula
188: ok 284 # molecular weight
188: ok 285 # molecular exact mass
188: ok 286 # molecular hydrogen-added formula
188: ok 287 # molecule + hydrogens weight
188: ok 288 # molecular exact mass after hydrogen addition
188: ok 289 # molecular formula
188: ok 290 # molecular weight
188: ok 291 # molecular exact mass
188: ok 292 # molecular hydrogen-added formula
188: ok 293 # molecule + hydrogens weight
188: ok 294 # molecular exact mass after hydrogen addition
188: ok 295 # molecular formula
188: ok 296 # molecular weight
188: ok 297 # molecular exact mass
188: ok 298 # molecular hydrogen-added formula
188: ok 299 # molecule + hydrogens weight
188: ok 300 # molecular exact mass after hydrogen addition
188: ok 301 # molecular formula
188: ok 302 # molecular weight
188: ok 303 # molecular exact mass
188: ok 304 # molecular hydrogen-added formula
188: ok 305 # molecule + hydrogens weight
188: ok 306 # molecular exact mass after hydrogen addition
188: ok 307 # molecular formula
188: ok 308 # molecular weight
188: ok 309 # molecular exact mass
188: ok 310 # molecular hydrogen-added formula
188: ok 311 # molecule + hydrogens weight
188: ok 312 # molecular exact mass after hydrogen addition
188: ok 313 # molecular formula
188: ok 314 # molecular weight
188: ok 315 # molecular exact mass
188: ok 316 # molecular hydrogen-added formula
188: ok 317 # molecule + hydrogens weight
188: ok 318 # molecular exact mass after hydrogen addition
188: ok 319 # molecular formula
188: ok 320 # molecular weight
188: ok 321 # molecular exact mass
188: ok 322 # molecular hydrogen-added formula
188: ok 323 # molecule + hydrogens weight
188: ok 324 # molecular exact mass after hydrogen addition
188: ok 325 # molecular formula
188: ok 326 # molecular weight
188: ok 327 # molecular exact mass
188: ok 328 # molecular hydrogen-added formula
188: ok 329 # molecule + hydrogens weight
188: ok 330 # molecular exact mass after hydrogen addition
188: ok 331 # molecular formula
188: ok 332 # molecular weight
188: ok 333 # molecular exact mass
188: ok 334 # molecular hydrogen-added formula
188: ok 335 # molecule + hydrogens weight
188: ok 336 # molecular exact mass after hydrogen addition
188: ok 337 # molecular formula
188: ok 338 # molecular weight
188: ok 339 # molecular exact mass
188: ok 340 # molecular hydrogen-added formula
188: ok 341 # molecule + hydrogens weight
188: ok 342 # molecular exact mass after hydrogen addition
188: ok 343 # molecular formula
188: ok 344 # molecular weight
188: ok 345 # molecular exact mass
188: ok 346 # molecular hydrogen-added formula
188: ok 347 # molecule + hydrogens weight
188: ok 348 # molecular exact mass after hydrogen addition
188: ok 349 # molecular formula
188: ok 350 # molecular weight
188: ok 351 # molecular exact mass
188: ok 352 # molecular hydrogen-added formula
188: ok 353 # molecule + hydrogens weight
188: ok 354 # molecular exact mass after hydrogen addition
188: ok 355 # molecular formula
188: ok 356 # molecular weight
188: ok 357 # molecular exact mass
188: ok 358 # molecular hydrogen-added formula
188: ok 359 # molecule + hydrogens weight
188: ok 360 # molecular exact mass after hydrogen addition
188: ok 361 # molecular formula
188: ok 362 # molecular weight
188: ok 363 # molecular exact mass
188: ok 364 # molecular hydrogen-added formula
188: ok 365 # molecule + hydrogens weight
188: ok 366 # molecular exact mass after hydrogen addition
188: ok 367 # molecular formula
188: ok 368 # molecular weight
188: ok 369 # molecular exact mass
188: ok 370 # molecular hydrogen-added formula
188: ok 371 # molecule + hydrogens weight
188: ok 372 # molecular exact mass after hydrogen addition
188: ok 373 # molecular formula
188: ok 374 # molecular weight
188: ok 375 # molecular exact mass
188: ok 376 # molecular hydrogen-added formula
188: ok 377 # molecule + hydrogens weight
188: ok 378 # molecular exact mass after hydrogen addition
188: ok 379 # molecular formula
188: ok 380 # molecular weight
188: ok 381 # molecular exact mass
188: ok 382 # molecular hydrogen-added formula
188: ok 383 # molecule + hydrogens weight
188: ok 384 # molecular exact mass after hydrogen addition
188: ok 385 # molecular formula
188: ok 386 # molecular weight
188: ok 387 # molecular exact mass
188: ok 388 # molecular hydrogen-added formula
188: ok 389 # molecule + hydrogens weight
188: ok 390 # molecular exact mass after hydrogen addition
188: ok 391 # molecular formula
188: ok 392 # molecular weight
188: ok 393 # molecular exact mass
188: ok 394 # molecular hydrogen-added formula
188: ok 395 # molecule + hydrogens weight
188: ok 396 # molecular exact mass after hydrogen addition
188: ok 397 # molecular formula
188: ok 398 # molecular weight
188: ok 399 # molecular exact mass
188: ok 400 # molecular hydrogen-added formula
188: ok 401 # molecule + hydrogens weight
188: ok 402 # molecular exact mass after hydrogen addition
188: ok 403 # molecular formula
188: ok 404 # molecular weight
188: ok 405 # molecular exact mass
188: ok 406 # molecular hydrogen-added formula
188: ok 407 # molecule + hydrogens weight
188: ok 408 # molecular exact mass after hydrogen addition
188: ok 409 # molecular formula
188: ok 410 # molecular weight
188: ok 411 # molecular exact mass
188: ok 412 # molecular hydrogen-added formula
188: ok 413 # molecule + hydrogens weight
188: ok 414 # molecular exact mass after hydrogen addition
188: ok 415 # molecular formula
188: ok 416 # molecular weight
188: ok 417 # molecular exact mass
188: ok 418 # molecular hydrogen-added formula
188: ok 419 # molecule + hydrogens weight
188: ok 420 # molecular exact mass after hydrogen addition
188: ok 421 # molecular formula
188: ok 422 # molecular weight
188: ok 423 # molecular exact mass
188: ok 424 # molecular hydrogen-added formula
188: ok 425 # molecule + hydrogens weight
188: ok 426 # molecular exact mass after hydrogen addition
188: ok 427 # molecular formula
188: ok 428 # molecular weight
188: ok 429 # molecular exact mass
188: ok 430 # molecular hydrogen-added formula
188: ok 431 # molecule + hydrogens weight
188: ok 432 # molecular exact mass after hydrogen addition
188: ok 433 # molecular formula
188: ok 434 # molecular weight
188: ok 435 # molecular exact mass
188: ok 436 # molecular hydrogen-added formula
188: ok 437 # molecule + hydrogens weight
188: ok 438 # molecular exact mass after hydrogen addition
188: ok 439 # molecular formula
188: ok 440 # molecular weight
188: ok 441 # molecular exact mass
188: ok 442 # molecular hydrogen-added formula
188: ok 443 # molecule + hydrogens weight
188: ok 444 # molecular exact mass after hydrogen addition
188: ok 445 # molecular formula
188: ok 446 # molecular weight
188: ok 447 # molecular exact mass
188: ok 448 # molecular hydrogen-added formula
188: ok 449 # molecule + hydrogens weight
188: ok 450 # molecular exact mass after hydrogen addition
188: ok 451 # molecular formula
188: ok 452 # molecular weight
188: ok 453 # molecular exact mass
188: ok 454 # molecular hydrogen-added formula
188: ok 455 # molecule + hydrogens weight
188: ok 456 # molecular exact mass after hydrogen addition
188: ok 457 # molecular formula
188: ok 458 # molecular weight
188: ok 459 # molecular exact mass
188: ok 460 # molecular hydrogen-added formula
188: ok 461 # molecule + hydrogens weight
188: ok 462 # molecular exact mass after hydrogen addition
188: ok 463 # molecular formula
188: ok 464 # molecular weight
188: ok 465 # molecular exact mass
188: ok 466 # molecular hydrogen-added formula
188: ok 467 # molecule + hydrogens weight
188: ok 468 # molecular exact mass after hydrogen addition
188: ok 469 # molecular formula
188: ok 470 # molecular weight
188: ok 471 # molecular exact mass
188: ok 472 # molecular hydrogen-added formula
188: ok 473 # molecule + hydrogens weight
188: ok 474 # molecular exact mass after hydrogen addition
188: ok 475 # molecular formula
188: ok 476 # molecular weight
188: ok 477 # molecular exact mass
188: ok 478 # molecular hydrogen-added formula
188: ok 479 # molecule + hydrogens weight
188: ok 480 # molecular exact mass after hydrogen addition
188: ok 481 # molecular formula
188: ok 482 # molecular weight
188: ok 483 # molecular exact mass
188: ok 484 # molecular hydrogen-added formula
188: ok 485 # molecule + hydrogens weight
188: ok 486 # molecular exact mass after hydrogen addition
188: ok 487 # molecular formula
188: ok 488 # molecular weight
188: ok 489 # molecular exact mass
188: ok 490 # molecular hydrogen-added formula
188: ok 491 # molecule + hydrogens weight
188: ok 492 # molecular exact mass after hydrogen addition
188: ok 493 # molecular formula
188: ok 494 # molecular weight
188: ok 495 # molecular exact mass
188: ok 496 # molecular hydrogen-added formula
188: ok 497 # molecule + hydrogens weight
188: ok 498 # molecular exact mass after hydrogen addition
188: ok 499 # molecular formula
188: ok 500 # molecular weight
188: ok 501 # molecular exact mass
188: ok 502 # molecular hydrogen-added formula
188: ok 503 # molecule + hydrogens weight
188: ok 504 # molecular exact mass after hydrogen addition
188: ok 505 # molecular formula
188: ok 506 # molecular weight
188: ok 507 # molecular exact mass
188: ok 508 # molecular hydrogen-added formula
188: ok 509 # molecule + hydrogens weight
188: ok 510 # molecular exact mass after hydrogen addition
188: ok 511 # molecular formula
188: ok 512 # molecular weight
188: ok 513 # molecular exact mass
188: ok 514 # molecular hydrogen-added formula
188: ok 515 # molecule + hydrogens weight
188: ok 516 # molecular exact mass after hydrogen addition
188: ok 517 # molecular formula
188: ok 518 # molecular weight
188: ok 519 # molecular exact mass
188: ok 520 # molecular hydrogen-added formula
188: ok 521 # molecule + hydrogens weight
188: ok 522 # molecular exact mass after hydrogen addition
188: ok 523 # molecular formula
188: ok 524 # molecular weight
188: ok 525 # molecular exact mass
188: ok 526 # molecular hydrogen-added formula
188: ok 527 # molecule + hydrogens weight
188: ok 528 # molecular exact mass after hydrogen addition
188: ok 529 # molecular formula
188: ok 530 # molecular weight
188: ok 531 # molecular exact mass
188: ok 532 # molecular hydrogen-added formula
188: ok 533 # molecule + hydrogens weight
188: ok 534 # molecular exact mass after hydrogen addition
188: ok 535 # molecular formula
188: ok 536 # molecular weight
188: ok 537 # molecular exact mass
188: ok 538 # molecular hydrogen-added formula
188: ok 539 # molecule + hydrogens weight
188: ok 540 # molecular exact mass after hydrogen addition
188: ok 541 # molecular formula
188: ok 542 # molecular weight
188: ok 543 # molecular exact mass
188: ok 544 # molecular hydrogen-added formula
188: ok 545 # molecule + hydrogens weight
188: ok 546 # molecular exact mass after hydrogen addition
188: ok 547 # molecular formula
188: ok 548 # molecular weight
188: ok 549 # molecular exact mass
188: ok 550 # molecular hydrogen-added formula
188: ok 551 # molecule + hydrogens weight
188: ok 552 # molecular exact mass after hydrogen addition
188: ok 553 # molecular formula
188: ok 554 # molecular weight
188: ok 555 # molecular exact mass
188: ok 556 # molecular hydrogen-added formula
188: ok 557 # molecule + hydrogens weight
188: ok 558 # molecular exact mass after hydrogen addition
188: ok 559 # molecular formula
188: ok 560 # molecular weight
188: ok 561 # molecular exact mass
188: ok 562 # molecular hydrogen-added formula
188: ok 563 # molecule + hydrogens weight
188: ok 564 # molecular exact mass after hydrogen addition
188: ok 565 # molecular formula
188: ok 566 # molecular weight
188: ok 567 # molecular exact mass
188: ok 568 # molecular hydrogen-added formula
188: ok 569 # molecule + hydrogens weight
188: ok 570 # molecular exact mass after hydrogen addition
188: ok 571 # molecular formula
188: ok 572 # molecular weight
188: ok 573 # molecular exact mass
188: ok 574 # molecular hydrogen-added formula
188: ok 575 # molecule + hydrogens weight
188: ok 576 # molecular exact mass after hydrogen addition
188: ok 577 # molecular formula
188: ok 578 # molecular weight
188: ok 579 # molecular exact mass
188: ok 580 # molecular hydrogen-added formula
188: ok 581 # molecule + hydrogens weight
188: ok 582 # molecular exact mass after hydrogen addition
188: ok 583 # molecular formula
188: ok 584 # molecular weight
188: ok 585 # molecular exact mass
188: ok 586 # molecular hydrogen-added formula
188: ok 587 # molecule + hydrogens weight
188: ok 588 # molecular exact mass after hydrogen addition
188: ok 589 # molecular formula
188: ok 590 # molecular weight
188: ok 591 # molecular exact mass
188: ok 592 # molecular hydrogen-added formula
188: ok 593 # molecule + hydrogens weight
188: ok 594 # molecular exact mass after hydrogen addition
188: ok 595 # molecular formula
188: ok 596 # molecular weight
188: ok 597 # molecular exact mass
188: ok 598 # molecular hydrogen-added formula
188: ok 599 # molecule + hydrogens weight
188: ok 600 # molecular exact mass after hydrogen addition
188: ok 601 # molecular formula
188: ok 602 # molecular weight
188: ok 603 # molecular exact mass
188: ok 604 # molecular hydrogen-added formula
188: ok 605 # molecule + hydrogens weight
188: ok 606 # molecular exact mass after hydrogen addition
188: ok 607 # molecular formula
188: ok 608 # molecular weight
188: ok 609 # molecular exact mass
188: ok 610 # molecular hydrogen-added formula
188: ok 611 # molecule + hydrogens weight
188: ok 612 # molecular exact mass after hydrogen addition
188: ok 613 # molecular formula
188: ok 614 # molecular weight
188: ok 615 # molecular exact mass
188: ok 616 # molecular hydrogen-added formula
188: ok 617 # molecule + hydrogens weight
188: ok 618 # molecular exact mass after hydrogen addition
188: ok 619 # molecular formula
188: ok 620 # molecular weight
188: ok 621 # molecular exact mass
188: ok 622 # molecular hydrogen-added formula
188: ok 623 # molecule + hydrogens weight
188: ok 624 # molecular exact mass after hydrogen addition
188: ok 625 # molecular formula
188: ok 626 # molecular weight
188: ok 627 # molecular exact mass
188: ok 628 # molecular hydrogen-added formula
188: ok 629 # molecule + hydrogens weight
188: ok 630 # molecular exact mass after hydrogen addition
188: ok 631 # molecular formula
188: ok 632 # molecular weight
188: ok 633 # molecular exact mass
188: ok 634 # molecular hydrogen-added formula
188: ok 635 # molecule + hydrogens weight
188: ok 636 # molecular exact mass after hydrogen addition
188: ok 637 # molecular formula
188: ok 638 # molecular weight
188: ok 639 # molecular exact mass
188: ok 640 # molecular hydrogen-added formula
188: ok 641 # molecule + hydrogens weight
188: ok 642 # molecular exact mass after hydrogen addition
188: ok 643 # molecular formula
188: ok 644 # molecular weight
188: ok 645 # molecular exact mass
188: ok 646 # molecular hydrogen-added formula
188: ok 647 # molecule + hydrogens weight
188: ok 648 # molecular exact mass after hydrogen addition
188: ok 649 # molecular formula
188: ok 650 # molecular weight
188: ok 651 # molecular exact mass
188: ok 652 # molecular hydrogen-added formula
188: ok 653 # molecule + hydrogens weight
188: ok 654 # molecular exact mass after hydrogen addition
188: ok 655 # molecular formula
188: ok 656 # molecular weight
188: ok 657 # molecular exact mass
188: ok 658 # molecular hydrogen-added formula
188: ok 659 # molecule + hydrogens weight
188: ok 660 # molecular exact mass after hydrogen addition
188: ok 661 # molecular formula
188: ok 662 # molecular weight
188: ok 663 # molecular exact mass
188: ok 664 # molecular hydrogen-added formula
188: ok 665 # molecule + hydrogens weight
188: ok 666 # molecular exact mass after hydrogen addition
188: ok 667 # molecular formula
188: ok 668 # molecular weight
188: ok 669 # molecular exact mass
188: ok 670 # molecular hydrogen-added formula
188: ok 671 # molecule + hydrogens weight
188: ok 672 # molecular exact mass after hydrogen addition
188: ok 673 # molecular formula
188: ok 674 # molecular weight
188: ok 675 # molecular exact mass
188: ok 676 # molecular hydrogen-added formula
188: ok 677 # molecule + hydrogens weight
188: ok 678 # molecular exact mass after hydrogen addition
188: ok 679 # molecular formula
188: ok 680 # molecular weight
188: ok 681 # molecular exact mass
188: ok 682 # molecular hydrogen-added formula
188: ok 683 # molecule + hydrogens weight
188: ok 684 # molecular exact mass after hydrogen addition
188: ok 685 # molecular formula
188: ok 686 # molecular weight
188: ok 687 # molecular exact mass
188: ok 688 # molecular hydrogen-added formula
188: ok 689 # molecule + hydrogens weight
188: ok 690 # molecular exact mass after hydrogen addition
188: ok 691 # molecular formula
188: ok 692 # molecular weight
188: ok 693 # molecular exact mass
188: ok 694 # molecular hydrogen-added formula
188: ok 695 # molecule + hydrogens weight
188: ok 696 # molecular exact mass after hydrogen addition
188: ok 697 # molecular formula
188: ok 698 # molecular weight
188: ok 699 # molecular exact mass
188: ok 700 # molecular hydrogen-added formula
188: ok 701 # molecule + hydrogens weight
188: ok 702 # molecular exact mass after hydrogen addition
188: ok 703 # molecular formula
188: ok 704 # molecular weight
188: ok 705 # molecular exact mass
188: ok 706 # molecular hydrogen-added formula
188: ok 707 # molecule + hydrogens weight
188: ok 708 # molecular exact mass after hydrogen addition
188: ok 709 # molecular formula
188: ok 710 # molecular weight
188: ok 711 # molecular exact mass
188: ok 712 # molecular hydrogen-added formula
188: ok 713 # molecule + hydrogens weight
188: ok 714 # molecular exact mass after hydrogen addition
188: ok 715 # molecular formula
188: ok 716 # molecular weight
188: ok 717 # molecular exact mass
188: ok 718 # molecular hydrogen-added formula
188: ok 719 # molecule + hydrogens weight
188: ok 720 # molecular exact mass after hydrogen addition
188: ok 721 # molecular formula
188: ok 722 # molecular weight
188: ok 723 # molecular exact mass
188: ok 724 # molecular hydrogen-added formula
188: ok 725 # molecule + hydrogens weight
188: ok 726 # molecular exact mass after hydrogen addition
188: ok 727 # molecular formula
188: ok 728 # molecular weight
188: ok 729 # molecular exact mass
188: ok 730 # molecular hydrogen-added formula
188: ok 731 # molecule + hydrogens weight
188: ok 732 # molecular exact mass after hydrogen addition
188: ok 733 # molecular formula
188: ok 734 # molecular weight
188: ok 735 # molecular exact mass
188: ok 736 # molecular hydrogen-added formula
188: ok 737 # molecule + hydrogens weight
188: ok 738 # molecular exact mass after hydrogen addition
188: ok 739 # molecular formula
188: ok 740 # molecular weight
188: ok 741 # molecular exact mass
188: ok 742 # molecular hydrogen-added formula
188: ok 743 # molecule + hydrogens weight
188: ok 744 # molecular exact mass after hydrogen addition
188: ok 745 # molecular formula
188: ok 746 # molecular weight
188: ok 747 # molecular exact mass
188: ok 748 # molecular hydrogen-added formula
188: ok 749 # molecule + hydrogens weight
188: ok 750 # molecular exact mass after hydrogen addition
188: ok 751 # molecular formula
188: ok 752 # molecular weight
188: ok 753 # molecular exact mass
188: ok 754 # molecular hydrogen-added formula
188: ok 755 # molecule + hydrogens weight
188: ok 756 # molecular exact mass after hydrogen addition
188: ok 757 # molecular formula
188: ok 758 # molecular weight
188: ok 759 # molecular exact mass
188: ok 760 # molecular hydrogen-added formula
188: ok 761 # molecule + hydrogens weight
188: ok 762 # molecular exact mass after hydrogen addition
188: ok 763 # molecular formula
188: ok 764 # molecular weight
188: ok 765 # molecular exact mass
188: ok 766 # molecular hydrogen-added formula
188: ok 767 # molecule + hydrogens weight
188: ok 768 # molecular exact mass after hydrogen addition
188: ok 769 # molecular formula
188: ok 770 # molecular weight
188: ok 771 # molecular exact mass
188: ok 772 # molecular hydrogen-added formula
188: ok 773 # molecule + hydrogens weight
188: ok 774 # molecular exact mass after hydrogen addition
188: ok 775 # molecular formula
188: ok 776 # molecular weight
188: ok 777 # molecular exact mass
188: ok 778 # molecular hydrogen-added formula
188: ok 779 # molecule + hydrogens weight
188: ok 780 # molecular exact mass after hydrogen addition
188: ok 781 # molecular formula
188: ok 782 # molecular weight
188: ok 783 # molecular exact mass
188: ok 784 # molecular hydrogen-added formula
188: ok 785 # molecule + hydrogens weight
188: ok 786 # molecular exact mass after hydrogen addition
188: ok 787 # molecular formula
188: ok 788 # molecular weight
188: ok 789 # molecular exact mass
188: ok 790 # molecular hydrogen-added formula
188: ok 791 # molecule + hydrogens weight
188: ok 792 # molecular exact mass after hydrogen addition
188: ok 793 # molecular formula
188: ok 794 # molecular weight
188: ok 795 # molecular exact mass
188: ok 796 # molecular hydrogen-added formula
188: ok 797 # molecule + hydrogens weight
188: ok 798 # molecular exact mass after hydrogen addition
188: ok 799 # molecular formula
188: ok 800 # molecular weight
188: ok 801 # molecular exact mass
188: ok 802 # molecular hydrogen-added formula
188: ok 803 # molecule + hydrogens weight
188: ok 804 # molecular exact mass after hydrogen addition
188: ok 805 # molecular formula
188: ok 806 # molecular weight
188: ok 807 # molecular exact mass
188: ok 808 # molecular hydrogen-added formula
188: ok 809 # molecule + hydrogens weight
188: ok 810 # molecular exact mass after hydrogen addition
188: ok 811 # molecular formula
188: ok 812 # molecular weight
188: ok 813 # molecular exact mass
188: ok 814 # molecular hydrogen-added formula
188: ok 815 # molecule + hydrogens weight
188: ok 816 # molecular exact mass after hydrogen addition
188: ok 817 # molecular formula
188: ok 818 # molecular weight
188: ok 819 # molecular exact mass
188: ok 820 # molecular hydrogen-added formula
188: ok 821 # molecule + hydrogens weight
188: ok 822 # molecular exact mass after hydrogen addition
188: ok 823 # molecular formula
188: ok 824 # molecular weight
188: ok 825 # molecular exact mass
188: ok 826 # molecular hydrogen-added formula
188: ok 827 # molecule + hydrogens weight
188: ok 828 # molecular exact mass after hydrogen addition
188: ok 829 # molecular formula
188: ok 830 # molecular weight
188: ok 831 # molecular exact mass
188: ok 832 # molecular hydrogen-added formula
188: ok 833 # molecule + hydrogens weight
188: ok 834 # molecular exact mass after hydrogen addition
188: ok 835 # molecular formula
188: ok 836 # molecular weight
188: ok 837 # molecular exact mass
188: ok 838 # molecular hydrogen-added formula
188: ok 839 # molecule + hydrogens weight
188: ok 840 # molecular exact mass after hydrogen addition
188: ok 841 # molecular formula
188: ok 842 # molecular weight
188: ok 843 # molecular exact mass
188: ok 844 # molecular hydrogen-added formula
188: ok 845 # molecule + hydrogens weight
188: ok 846 # molecular exact mass after hydrogen addition
188: ok 847 # molecular formula
188: ok 848 # molecular weight
188: ok 849 # molecular exact mass
188: ok 850 # molecular hydrogen-added formula
188: ok 851 # molecule + hydrogens weight
188: ok 852 # molecular exact mass after hydrogen addition
188: ok 853 # molecular formula
188: ok 854 # molecular weight
188: ok 855 # molecular exact mass
188: ok 856 # molecular hydrogen-added formula
188: ok 857 # molecule + hydrogens weight
188: ok 858 # molecular exact mass after hydrogen addition
188: ok 859 # molecular formula
188: ok 860 # molecular weight
188: ok 861 # molecular exact mass
188: ok 862 # molecular hydrogen-added formula
188: ok 863 # molecule + hydrogens weight
188: ok 864 # molecular exact mass after hydrogen addition
188: ok 865 # molecular formula
188: ok 866 # molecular weight
188: ok 867 # molecular exact mass
188: ok 868 # molecular hydrogen-added formula
188: ok 869 # molecule + hydrogens weight
188: ok 870 # molecular exact mass after hydrogen addition
188: ok 871 # molecular formula
188: ok 872 # molecular weight
188: ok 873 # molecular exact mass
188: ok 874 # molecular hydrogen-added formula
188: ok 875 # molecule + hydrogens weight
188: ok 876 # molecular exact mass after hydrogen addition
188: ok 877 # molecular formula
188: ok 878 # molecular weight
188: ok 879 # molecular exact mass
188: ok 880 # molecular hydrogen-added formula
188: ok 881 # molecule + hydrogens weight
188: ok 882 # molecular exact mass after hydrogen addition
188: ok 883 # molecular formula
188: ok 884 # molecular weight
188: ok 885 # molecular exact mass
188: ok 886 # molecular hydrogen-added formula
188: ok 887 # molecule + hydrogens weight
188: ok 888 # molecular exact mass after hydrogen addition
188: ok 889 # molecular formula
188: ok 890 # molecular weight
188: ok 891 # molecular exact mass
188: ok 892 # molecular hydrogen-added formula
188: ok 893 # molecule + hydrogens weight
188: ok 894 # molecular exact mass after hydrogen addition
188: ok 895 # molecular formula
188: ok 896 # molecular weight
188: ok 897 # molecular exact mass
188: ok 898 # molecular hydrogen-added formula
188: ok 899 # molecule + hydrogens weight
188: ok 900 # molecular exact mass after hydrogen addition
188: ok 901 # molecular formula
188: ok 902 # molecular weight
188: ok 903 # molecular exact mass
188: ok 904 # molecular hydrogen-added formula
188: ok 905 # molecule + hydrogens weight
188: ok 906 # molecular exact mass after hydrogen addition
188: ok 907 # molecular formula
188: ok 908 # molecular weight
188: ok 909 # molecular exact mass
188: ok 910 # molecular hydrogen-added formula
188: ok 911 # molecule + hydrogens weight
188: ok 912 # molecular exact mass after hydrogen addition
188: ok 913 # molecular formula
188: ok 914 # molecular weight
188: ok 915 # molecular exact mass
188: ok 916 # molecular hydrogen-added formula
188: ok 917 # molecule + hydrogens weight
188: ok 918 # molecular exact mass after hydrogen addition
188: ok 919 # molecular formula
188: ok 920 # molecular weight
188: ok 921 # molecular exact mass
188: ok 922 # molecular hydrogen-added formula
188: ok 923 # molecule + hydrogens weight
188: ok 924 # molecular exact mass after hydrogen addition
188: ok 925 # molecular formula
188: ok 926 # molecular weight
188: ok 927 # molecular exact mass
188: ok 928 # molecular hydrogen-added formula
188: ok 929 # molecule + hydrogens weight
188: ok 930 # molecular exact mass after hydrogen addition
188: ok 931 # molecular formula
188: ok 932 # molecular weight
188: ok 933 # molecular exact mass
188: ok 934 # molecular hydrogen-added formula
188: ok 935 # molecule + hydrogens weight
188: ok 936 # molecular exact mass after hydrogen addition
188: ok 937 # molecular formula
188: ok 938 # molecular weight
188: ok 939 # molecular exact mass
188: ok 940 # molecular hydrogen-added formula
188: ok 941 # molecule + hydrogens weight
188: ok 942 # molecular exact mass after hydrogen addition
188: ok 943 # molecular formula
188: ok 944 # molecular weight
188: ok 945 # molecular exact mass
188: ok 946 # molecular hydrogen-added formula
188: ok 947 # molecule + hydrogens weight
188: ok 948 # molecular exact mass after hydrogen addition
188: ok 949 # molecular formula
188: ok 950 # molecular weight
188: ok 951 # molecular exact mass
188: ok 952 # molecular hydrogen-added formula
188: ok 953 # molecule + hydrogens weight
188: ok 954 # molecular exact mass after hydrogen addition
188: ok 955 # molecular formula
188: ok 956 # molecular weight
188: ok 957 # molecular exact mass
188: ok 958 # molecular hydrogen-added formula
188: ok 959 # molecule + hydrogens weight
188: ok 960 # molecular exact mass after hydrogen addition
188: ok 961 # molecular formula
188: ok 962 # molecular weight
188: ok 963 # molecular exact mass
188: ok 964 # molecular hydrogen-added formula
188: ok 965 # molecule + hydrogens weight
188: ok 966 # molecular exact mass after hydrogen addition
188: ok 967 # molecular formula
188: ok 968 # molecular weight
188: ok 969 # molecular exact mass
188: ok 970 # molecular hydrogen-added formula
188: ok 971 # molecule + hydrogens weight
188: ok 972 # molecular exact mass after hydrogen addition
188: ok 973 # molecular formula
188: ok 974 # molecular weight
188: ok 975 # molecular exact mass
188: ok 976 # molecular hydrogen-added formula
188: ok 977 # molecule + hydrogens weight
188: ok 978 # molecular exact mass after hydrogen addition
188: ok 979 # molecular formula
188: ok 980 # molecular weight
188: ok 981 # molecular exact mass
188: ok 982 # molecular hydrogen-added formula
188: ok 983 # molecule + hydrogens weight
188: ok 984 # molecular exact mass after hydrogen addition
188: ok 985 # molecular formula
188: ok 986 # molecular weight
188: ok 987 # molecular exact mass
188: ok 988 # molecular hydrogen-added formula
188: ok 989 # molecule + hydrogens weight
188: ok 990 # molecular exact mass after hydrogen addition
188: ok 991 # molecular formula
188: ok 992 # molecular weight
188: ok 993 # molecular exact mass
188: ok 994 # molecular hydrogen-added formula
188: ok 995 # molecule + hydrogens weight
188: ok 996 # molecular exact mass after hydrogen addition
188: ok 997 # molecular formula
188: ok 998 # molecular weight
188: ok 999 # molecular exact mass
188: ok 1000 # molecular hydrogen-added formula
188: ok 1001 # molecule + hydrogens weight
188: ok 1002 # molecular exact mass after hydrogen addition
188: ok 1003 # molecular formula
188: ok 1004 # molecular weight
188: ok 1005 # molecular exact mass
188: ok 1006 # molecular hydrogen-added formula
188: ok 1007 # molecule + hydrogens weight
188: ok 1008 # molecular exact mass after hydrogen addition
188: ok 1009 # molecular formula
188: ok 1010 # molecular weight
188: ok 1011 # molecular exact mass
188: ok 1012 # molecular hydrogen-added formula
188: ok 1013 # molecule + hydrogens weight
188: ok 1014 # molecular exact mass after hydrogen addition
188: ok 1015 # molecular formula
188: ok 1016 # molecular weight
188: ok 1017 # molecular exact mass
188: ok 1018 # molecular hydrogen-added formula
188: ok 1019 # molecule + hydrogens weight
188: ok 1020 # molecular exact mass after hydrogen addition
188: ok 1021 # molecular formula
188: ok 1022 # molecular weight
188: ok 1023 # molecular exact mass
188: ok 1024 # molecular hydrogen-added formula
188: ok 1025 # molecule + hydrogens weight
188: ok 1026 # molecular exact mass after hydrogen addition
188: ok 1027 # molecular formula
188: ok 1028 # molecular weight
188: ok 1029 # molecular exact mass
188: ok 1030 # molecular hydrogen-added formula
188: ok 1031 # molecule + hydrogens weight
188: ok 1032 # molecular exact mass after hydrogen addition
188: ok 1033 # molecular formula
188: ok 1034 # molecular weight
188: ok 1035 # molecular exact mass
188: ok 1036 # molecular hydrogen-added formula
188: ok 1037 # molecule + hydrogens weight
188: ok 1038 # molecular exact mass after hydrogen addition
188: ok 1039 # molecular formula
188: ok 1040 # molecular weight
188: ok 1041 # molecular exact mass
188: ok 1042 # molecular hydrogen-added formula
188: ok 1043 # molecule + hydrogens weight
188: ok 1044 # molecular exact mass after hydrogen addition
188: ok 1045 # molecular formula
188: ok 1046 # molecular weight
188: ok 1047 # molecular exact mass
188: ok 1048 # molecular hydrogen-added formula
188: ok 1049 # molecule + hydrogens weight
188: ok 1050 # molecular exact mass after hydrogen addition
188: ok 1051 # molecular formula
188: ok 1052 # molecular weight
188: ok 1053 # molecular exact mass
188: ok 1054 # molecular hydrogen-added formula
188: ok 1055 # molecule + hydrogens weight
188: ok 1056 # molecular exact mass after hydrogen addition
188: ok 1057 # molecular formula
188: ok 1058 # molecular weight
188: ok 1059 # molecular exact mass
188: ok 1060 # molecular hydrogen-added formula
188: ok 1061 # molecule + hydrogens weight
188: ok 1062 # molecular exact mass after hydrogen addition
188: ok 1063 # molecular formula
188: ok 1064 # molecular weight
188: ok 1065 # molecular exact mass
188: ok 1066 # molecular hydrogen-added formula
188: ok 1067 # molecule + hydrogens weight
188: ok 1068 # molecular exact mass after hydrogen addition
188: ok 1069 # molecular formula
188: ok 1070 # molecular weight
188: ok 1071 # molecular exact mass
188: ok 1072 # molecular hydrogen-added formula
188: ok 1073 # molecule + hydrogens weight
188: ok 1074 # molecular exact mass after hydrogen addition
188: ok 1075 # molecular formula
188: ok 1076 # molecular weight
188: ok 1077 # molecular exact mass
188: ok 1078 # molecular hydrogen-added formula
188: ok 1079 # molecule + hydrogens weight
188: ok 1080 # molecular exact mass after hydrogen addition
188: ok 1081 # molecular formula
188: ok 1082 # molecular weight
188: ok 1083 # molecular exact mass
188: ok 1084 # molecular hydrogen-added formula
188: ok 1085 # molecule + hydrogens weight
188: ok 1086 # molecular exact mass after hydrogen addition
188: ok 1087 # molecular formula
188: ok 1088 # molecular weight
188: ok 1089 # molecular exact mass
188: ok 1090 # molecular hydrogen-added formula
188: ok 1091 # molecule + hydrogens weight
188: ok 1092 # molecular exact mass after hydrogen addition
188: ok 1093 # molecular formula
188: ok 1094 # molecular weight
188: ok 1095 # molecular exact mass
188: ok 1096 # molecular hydrogen-added formula
188: ok 1097 # molecule + hydrogens weight
188: ok 1098 # molecular exact mass after hydrogen addition
188: ok 1099 # molecular formula
188: ok 1100 # molecular weight
188: ok 1101 # molecular exact mass
188: ok 1102 # molecular hydrogen-added formula
188: ok 1103 # molecule + hydrogens weight
188: ok 1104 # molecular exact mass after hydrogen addition
188: ok 1105 # molecular formula
188: ok 1106 # molecular weight
188: ok 1107 # molecular exact mass
188: ok 1108 # molecular hydrogen-added formula
188: ok 1109 # molecule + hydrogens weight
188: ok 1110 # molecular exact mass after hydrogen addition
188: ok 1111 # molecular formula
188: ok 1112 # molecular weight
188: ok 1113 # molecular exact mass
188: ok 1114 # molecular hydrogen-added formula
188: ok 1115 # molecule + hydrogens weight
188: ok 1116 # molecular exact mass after hydrogen addition
188: ok 1117 # molecular formula
188: ok 1118 # molecular weight
188: ok 1119 # molecular exact mass
188: ok 1120 # molecular hydrogen-added formula
188: ok 1121 # molecule + hydrogens weight
188: ok 1122 # molecular exact mass after hydrogen addition
188: ok 1123 # molecular formula
188: ok 1124 # molecular weight
188: ok 1125 # molecular exact mass
188: ok 1126 # molecular hydrogen-added formula
188: ok 1127 # molecule + hydrogens weight
188: ok 1128 # molecular exact mass after hydrogen addition
188: ok 1129 # molecular formula
188: ok 1130 # molecular weight
188: ok 1131 # molecular exact mass
188: ok 1132 # molecular hydrogen-added formula
188: ok 1133 # molecule + hydrogens weight
188: ok 1134 # molecular exact mass after hydrogen addition
188: ok 1135 # molecular formula
188: ok 1136 # molecular weight
188: ok 1137 # molecular exact mass
188: ok 1138 # molecular hydrogen-added formula
188: ok 1139 # molecule + hydrogens weight
188: ok 1140 # molecular exact mass after hydrogen addition
188: ok 1141 # molecular formula
188: ok 1142 # molecular weight
188: ok 1143 # molecular exact mass
188: ok 1144 # molecular hydrogen-added formula
188: ok 1145 # molecule + hydrogens weight
188: ok 1146 # molecular exact mass after hydrogen addition
188: ok 1147 # molecular formula
188: ok 1148 # molecular weight
188: ok 1149 # molecular exact mass
188: ok 1150 # molecular hydrogen-added formula
188: ok 1151 # molecule + hydrogens weight
188: ok 1152 # molecular exact mass after hydrogen addition
188: ok 1153 # molecular formula
188: ok 1154 # molecular weight
188: ok 1155 # molecular exact mass
188: ok 1156 # molecular hydrogen-added formula
188: ok 1157 # molecule + hydrogens weight
188: ok 1158 # molecular exact mass after hydrogen addition
188: ok 1159 # molecular formula
188: ok 1160 # molecular weight
188: ok 1161 # molecular exact mass
188: ok 1162 # molecular hydrogen-added formula
188: ok 1163 # molecule + hydrogens weight
188: ok 1164 # molecular exact mass after hydrogen addition
188: ok 1165 # molecular formula
188: ok 1166 # molecular weight
188: ok 1167 # molecular exact mass
188: ok 1168 # molecular hydrogen-added formula
188: ok 1169 # molecule + hydrogens weight
188: ok 1170 # molecular exact mass after hydrogen addition
188: ok 1171 # molecular formula
188: ok 1172 # molecular weight
188: ok 1173 # molecular exact mass
188: ok 1174 # molecular hydrogen-added formula
188: ok 1175 # molecule + hydrogens weight
188: ok 1176 # molecular exact mass after hydrogen addition
188: ok 1177 # molecular formula
188: ok 1178 # molecular weight
188: ok 1179 # molecular exact mass
188: ok 1180 # molecular hydrogen-added formula
188: ok 1181 # molecule + hydrogens weight
188: ok 1182 # molecular exact mass after hydrogen addition
188: ok 1183 # molecular formula
188: ok 1184 # molecular weight
188: ok 1185 # molecular exact mass
188: ok 1186 # molecular hydrogen-added formula
188: ok 1187 # molecule + hydrogens weight
188: ok 1188 # molecular exact mass after hydrogen addition
188: ok 1189 # molecular formula
188: ok 1190 # molecular weight
188: ok 1191 # molecular exact mass
188: ok 1192 # molecular hydrogen-added formula
188: ok 1193 # molecule + hydrogens weight
188: ok 1194 # molecular exact mass after hydrogen addition
188: ok 1195 # molecular formula
188: ok 1196 # molecular weight
188: ok 1197 # molecular exact mass
188: ok 1198 # molecular hydrogen-added formula
188: ok 1199 # molecule + hydrogens weight
188: ok 1200 # molecular exact mass after hydrogen addition
188: ok 1201 # molecular formula
188: ok 1202 # molecular weight
188: ok 1203 # molecular exact mass
188: ok 1204 # molecular hydrogen-added formula
188: ok 1205 # molecule + hydrogens weight
188: ok 1206 # molecular exact mass after hydrogen addition
188: ok 1207 # molecular formula
188: ok 1208 # molecular weight
188: ok 1209 # molecular exact mass
188: ok 1210 # molecular hydrogen-added formula
188: ok 1211 # molecule + hydrogens weight
188: ok 1212 # molecular exact mass after hydrogen addition
188: ok 1213 # molecular formula
188: ok 1214 # molecular weight
188: ok 1215 # molecular exact mass
188: ok 1216 # molecular hydrogen-added formula
188: ok 1217 # molecule + hydrogens weight
188: ok 1218 # molecular exact mass after hydrogen addition
188: ok 1219 # molecular formula
188: ok 1220 # molecular weight
188: ok 1221 # molecular exact mass
188: ok 1222 # molecular hydrogen-added formula
188: ok 1223 # molecule + hydrogens weight
188: ok 1224 # molecular exact mass after hydrogen addition
188: ok 1225 # molecular formula
188: ok 1226 # molecular weight
188: ok 1227 # molecular exact mass
188: ok 1228 # molecular hydrogen-added formula
188: ok 1229 # molecule + hydrogens weight
188: ok 1230 # molecular exact mass after hydrogen addition
188: ok 1231 # molecular formula
188: ok 1232 # molecular weight
188: ok 1233 # molecular exact mass
188: ok 1234 # molecular hydrogen-added formula
188: ok 1235 # molecule + hydrogens weight
188: ok 1236 # molecular exact mass after hydrogen addition
188: ok 1237 # molecular formula
188: ok 1238 # molecular weight
188: ok 1239 # molecular exact mass
188: ok 1240 # molecular hydrogen-added formula
188: ok 1241 # molecule + hydrogens weight
188: ok 1242 # molecular exact mass after hydrogen addition
188: ok 1243 # molecular formula
188: ok 1244 # molecular weight
188: ok 1245 # molecular exact mass
188: ok 1246 # molecular hydrogen-added formula
188: ok 1247 # molecule + hydrogens weight
188: ok 1248 # molecular exact mass after hydrogen addition
188: ok 1249 # molecular formula
188: ok 1250 # molecular weight
188: ok 1251 # molecular exact mass
188: ok 1252 # molecular hydrogen-added formula
188: ok 1253 # molecule + hydrogens weight
188: ok 1254 # molecular exact mass after hydrogen addition
188: ok 1255 # molecular formula
188: ok 1256 # molecular weight
188: ok 1257 # molecular exact mass
188: ok 1258 # molecular hydrogen-added formula
188: ok 1259 # molecule + hydrogens weight
188: ok 1260 # molecular exact mass after hydrogen addition
188: ok 1261 # molecular formula
188: ok 1262 # molecular weight
188: ok 1263 # molecular exact mass
188: ok 1264 # molecular hydrogen-added formula
188: ok 1265 # molecule + hydrogens weight
188: ok 1266 # molecular exact mass after hydrogen addition
188: ok 1267 # molecular formula
188: ok 1268 # molecular weight
188: ok 1269 # molecular exact mass
188: ok 1270 # molecular hydrogen-added formula
188: ok 1271 # molecule + hydrogens weight
188: ok 1272 # molecular exact mass after hydrogen addition
188: ok 1273 # molecular formula
188: ok 1274 # molecular weight
188: ok 1275 # molecular exact mass
188: ok 1276 # molecular hydrogen-added formula
188: ok 1277 # molecule + hydrogens weight
188: ok 1278 # molecular exact mass after hydrogen addition
188: ok 1279 # molecular formula
188: ok 1280 # molecular weight
188: ok 1281 # molecular exact mass
188: ok 1282 # molecular hydrogen-added formula
188: ok 1283 # molecule + hydrogens weight
188: ok 1284 # molecular exact mass after hydrogen addition
188: ok 1285 # molecular formula
188: ok 1286 # molecular weight
188: ok 1287 # molecular exact mass
188: ok 1288 # molecular hydrogen-added formula
188: ok 1289 # molecule + hydrogens weight
188: ok 1290 # molecular exact mass after hydrogen addition
188: ok 1291 # molecular formula
188: ok 1292 # molecular weight
188: ok 1293 # molecular exact mass
188: ok 1294 # molecular hydrogen-added formula
188: ok 1295 # molecule + hydrogens weight
188: ok 1296 # molecular exact mass after hydrogen addition
188: ok 1297 # molecular formula
188: ok 1298 # molecular weight
188: ok 1299 # molecular exact mass
188: ok 1300 # molecular hydrogen-added formula
188: ok 1301 # molecule + hydrogens weight
188: ok 1302 # molecular exact mass after hydrogen addition
188: ok 1303 # molecular formula
188: ok 1304 # molecular weight
188: ok 1305 # molecular exact mass
188: ok 1306 # molecular hydrogen-added formula
188: ok 1307 # molecule + hydrogens weight
188: ok 1308 # molecular exact mass after hydrogen addition
188: ok 1309 # molecular formula
188: ok 1310 # molecular weight
188: ok 1311 # molecular exact mass
188: ok 1312 # molecular hydrogen-added formula
188: ok 1313 # molecule + hydrogens weight
188: ok 1314 # molecular exact mass after hydrogen addition
188: ok 1315 # molecular formula
188: ok 1316 # molecular weight
188: ok 1317 # molecular exact mass
188: ok 1318 # molecular hydrogen-added formula
188: ok 1319 # molecule + hydrogens weight
188: ok 1320 # molecular exact mass after hydrogen addition
188: ok 1321 # molecular formula
188: ok 1322 # molecular weight
188: ok 1323 # molecular exact mass
188: ok 1324 # molecular hydrogen-added formula
188: ok 1325 # molecule + hydrogens weight
188: ok 1326 # molecular exact mass after hydrogen addition
188: ok 1327 # molecular formula
188: ok 1328 # molecular weight
188: ok 1329 # molecular exact mass
188: ok 1330 # molecular hydrogen-added formula
188: ok 1331 # molecule + hydrogens weight
188: ok 1332 # molecular exact mass after hydrogen addition
188: ok 1333 # molecular formula
188: ok 1334 # molecular weight
188: ok 1335 # molecular exact mass
188: ok 1336 # molecular hydrogen-added formula
188: ok 1337 # molecule + hydrogens weight
188: ok 1338 # molecular exact mass after hydrogen addition
188: ok 1339 # molecular formula
188: ok 1340 # molecular weight
188: ok 1341 # molecular exact mass
188: ok 1342 # molecular hydrogen-added formula
188: ok 1343 # molecule + hydrogens weight
188: ok 1344 # molecular exact mass after hydrogen addition
188: ok 1345 # molecular formula
188: ok 1346 # molecular weight
188: ok 1347 # molecular exact mass
188: ok 1348 # molecular hydrogen-added formula
188: ok 1349 # molecule + hydrogens weight
188: ok 1350 # molecular exact mass after hydrogen addition
188: ok 1351 # molecular formula
188: ok 1352 # molecular weight
188: ok 1353 # molecular exact mass
188: ok 1354 # molecular hydrogen-added formula
188: ok 1355 # molecule + hydrogens weight
188: ok 1356 # molecular exact mass after hydrogen addition
188: ok 1357 # molecular formula
188: ok 1358 # molecular weight
188: ok 1359 # molecular exact mass
188: ok 1360 # molecular hydrogen-added formula
188: ok 1361 # molecule + hydrogens weight
188: ok 1362 # molecular exact mass after hydrogen addition
188: ok 1363 # molecular formula
188: ok 1364 # molecular weight
188: ok 1365 # molecular exact mass
188: ok 1366 # molecular hydrogen-added formula
188: ok 1367 # molecule + hydrogens weight
188: ok 1368 # molecular exact mass after hydrogen addition
188: ok 1369 # molecular formula
188: ok 1370 # molecular weight
188: ok 1371 # molecular exact mass
188: ok 1372 # molecular hydrogen-added formula
188: ok 1373 # molecule + hydrogens weight
188: ok 1374 # molecular exact mass after hydrogen addition
188: ok 1375 # molecular formula
188: ok 1376 # molecular weight
188: ok 1377 # molecular exact mass
188: ok 1378 # molecular hydrogen-added formula
188: ok 1379 # molecule + hydrogens weight
188: ok 1380 # molecular exact mass after hydrogen addition
188: ok 1381 # molecular formula
188: ok 1382 # molecular weight
188: ok 1383 # molecular exact mass
188: ok 1384 # molecular hydrogen-added formula
188: ok 1385 # molecule + hydrogens weight
188: ok 1386 # molecular exact mass after hydrogen addition
188: ok 1387 # molecular formula
188: ok 1388 # molecular weight
188: ok 1389 # molecular exact mass
188: ok 1390 # molecular hydrogen-added formula
188: ok 1391 # molecule + hydrogens weight
188: ok 1392 # molecular exact mass after hydrogen addition
188: ok 1393 # molecular formula
188: ok 1394 # molecular weight
188: ok 1395 # molecular exact mass
188: ok 1396 # molecular hydrogen-added formula
188: ok 1397 # molecule + hydrogens weight
188: ok 1398 # molecular exact mass after hydrogen addition
188: ok 1399 # molecular formula
188: ok 1400 # molecular weight
188: ok 1401 # molecular exact mass
188: ok 1402 # molecular hydrogen-added formula
188: ok 1403 # molecule + hydrogens weight
188: ok 1404 # molecular exact mass after hydrogen addition
188: ok 1405 # molecular formula
188: ok 1406 # molecular weight
188: ok 1407 # molecular exact mass
188: ok 1408 # molecular hydrogen-added formula
188: ok 1409 # molecule + hydrogens weight
188: ok 1410 # molecular exact mass after hydrogen addition
188: ok 1411 # molecular formula
188: ok 1412 # molecular weight
188: ok 1413 # molecular exact mass
188: ok 1414 # molecular hydrogen-added formula
188: ok 1415 # molecule + hydrogens weight
188: ok 1416 # molecular exact mass after hydrogen addition
188: ok 1417 # molecular formula
188: ok 1418 # molecular weight
188: ok 1419 # molecular exact mass
188: ok 1420 # molecular hydrogen-added formula
188: ok 1421 # molecule + hydrogens weight
188: ok 1422 # molecular exact mass after hydrogen addition
188: ok 1423 # molecular formula
188: ok 1424 # molecular weight
188: ok 1425 # molecular exact mass
188: ok 1426 # molecular hydrogen-added formula
188: ok 1427 # molecule + hydrogens weight
188: ok 1428 # molecular exact mass after hydrogen addition
188: ok 1429 # molecular formula
188: ok 1430 # molecular weight
188: ok 1431 # molecular exact mass
188: ok 1432 # molecular hydrogen-added formula
188: ok 1433 # molecule + hydrogens weight
188: ok 1434 # molecular exact mass after hydrogen addition
188: ok 1435 # molecular formula
188: ok 1436 # molecular weight
188: ok 1437 # molecular exact mass
188: ok 1438 # molecular hydrogen-added formula
188: ok 1439 # molecule + hydrogens weight
188: ok 1440 # molecular exact mass after hydrogen addition
188: ok 1441 # molecular formula
188: ok 1442 # molecular weight
188: ok 1443 # molecular exact mass
188: ok 1444 # molecular hydrogen-added formula
188: ok 1445 # molecule + hydrogens weight
188: ok 1446 # molecular exact mass after hydrogen addition
188: ok 1447 # molecular formula
188: ok 1448 # molecular weight
188: ok 1449 # molecular exact mass
188: ok 1450 # molecular hydrogen-added formula
188: ok 1451 # molecule + hydrogens weight
188: ok 1452 # molecular exact mass after hydrogen addition
188: ok 1453 # molecular formula
188: ok 1454 # molecular weight
188: ok 1455 # molecular exact mass
188: ok 1456 # molecular hydrogen-added formula
188: ok 1457 # molecule + hydrogens weight
188: ok 1458 # molecular exact mass after hydrogen addition
188: ok 1459 # molecular formula
188: ok 1460 # molecular weight
188: ok 1461 # molecular exact mass
188: ok 1462 # molecular hydrogen-added formula
188: ok 1463 # molecule + hydrogens weight
188: ok 1464 # molecular exact mass after hydrogen addition
188: ok 1465 # molecular formula
188: ok 1466 # molecular weight
188: ok 1467 # molecular exact mass
188: ok 1468 # molecular hydrogen-added formula
188: ok 1469 # molecule + hydrogens weight
188: ok 1470 # molecular exact mass after hydrogen addition
188: ok 1471 # molecular formula
188: ok 1472 # molecular weight
188: ok 1473 # molecular exact mass
188: ok 1474 # molecular hydrogen-added formula
188: ok 1475 # molecule + hydrogens weight
188: ok 1476 # molecular exact mass after hydrogen addition
188: ok 1477 # molecular formula
188: ok 1478 # molecular weight
188: ok 1479 # molecular exact mass
188: ok 1480 # molecular hydrogen-added formula
188: ok 1481 # molecule + hydrogens weight
188: ok 1482 # molecular exact mass after hydrogen addition
188: ok 1483 # molecular formula
188: ok 1484 # molecular weight
188: ok 1485 # molecular exact mass
188: ok 1486 # molecular hydrogen-added formula
188: ok 1487 # molecule + hydrogens weight
188: ok 1488 # molecular exact mass after hydrogen addition
188: ok 1489 # molecular formula
188: ok 1490 # molecular weight
188: ok 1491 # molecular exact mass
188: ok 1492 # molecular hydrogen-added formula
188: ok 1493 # molecule + hydrogens weight
188: ok 1494 # molecular exact mass after hydrogen addition
188: ok 1495 # molecular formula
188: ok 1496 # molecular weight
188: ok 1497 # molecular exact mass
188: ok 1498 # molecular hydrogen-added formula
188: ok 1499 # molecule + hydrogens weight
188: ok 1500 # molecular exact mass after hydrogen addition
188: ok 1501 # molecular formula
188: ok 1502 # molecular weight
188: ok 1503 # molecular exact mass
188: ok 1504 # molecular hydrogen-added formula
188: ok 1505 # molecule + hydrogens weight
188: ok 1506 # molecular exact mass after hydrogen addition
188: ok 1507 # molecular formula
188: ok 1508 # molecular weight
188: ok 1509 # molecular exact mass
188: ok 1510 # molecular hydrogen-added formula
188: ok 1511 # molecule + hydrogens weight
188: ok 1512 # molecular exact mass after hydrogen addition
188: ok 1513 # molecular formula
188: ok 1514 # molecular weight
188: ok 1515 # molecular exact mass
188: ok 1516 # molecular hydrogen-added formula
188: ok 1517 # molecule + hydrogens weight
188: ok 1518 # molecular exact mass after hydrogen addition
188: ok 1519 # molecular formula
188: ok 1520 # molecular weight
188: ok 1521 # molecular exact mass
188: ok 1522 # molecular hydrogen-added formula
188: ok 1523 # molecule + hydrogens weight
188: ok 1524 # molecular exact mass after hydrogen addition
188: ok 1525 # molecular formula
188: ok 1526 # molecular weight
188: ok 1527 # molecular exact mass
188: ok 1528 # molecular hydrogen-added formula
188: ok 1529 # molecule + hydrogens weight
188: ok 1530 # molecular exact mass after hydrogen addition
188: ok 1531 # molecular formula
188: ok 1532 # molecular weight
188: ok 1533 # molecular exact mass
188: ok 1534 # molecular hydrogen-added formula
188: ok 1535 # molecule + hydrogens weight
188: ok 1536 # molecular exact mass after hydrogen addition
188: ok 1537 # molecular formula
188: ok 1538 # molecular weight
188: ok 1539 # molecular exact mass
188: ok 1540 # molecular hydrogen-added formula
188: ok 1541 # molecule + hydrogens weight
188: ok 1542 # molecular exact mass after hydrogen addition
188: ok 1543 # molecular formula
188: ok 1544 # molecular weight
188: ok 1545 # molecular exact mass
188: ok 1546 # molecular hydrogen-added formula
188: ok 1547 # molecule + hydrogens weight
188: ok 1548 # molecular exact mass after hydrogen addition
188: ok 1549 # molecular formula
188: ok 1550 # molecular weight
188: ok 1551 # molecular exact mass
188: ok 1552 # molecular hydrogen-added formula
188: ok 1553 # molecule + hydrogens weight
188: ok 1554 # molecular exact mass after hydrogen addition
188: ok 1555 # molecular formula
188: ok 1556 # molecular weight
188: ok 1557 # molecular exact mass
188: ok 1558 # molecular hydrogen-added formula
188: ok 1559 # molecule + hydrogens weight
188: ok 1560 # molecular exact mass after hydrogen addition
188: ok 1561 # molecular formula
188: ok 1562 # molecular weight
188: ok 1563 # molecular exact mass
188: ok 1564 # molecular hydrogen-added formula
188: ok 1565 # molecule + hydrogens weight
188: ok 1566 # molecular exact mass after hydrogen addition
188: ok 1567 # molecular formula
188: ok 1568 # molecular weight
188: ok 1569 # molecular exact mass
188: ok 1570 # molecular hydrogen-added formula
188: ok 1571 # molecule + hydrogens weight
188: ok 1572 # molecular exact mass after hydrogen addition
188: ok 1573 # molecular formula
188: ok 1574 # molecular weight
188: ok 1575 # molecular exact mass
188: ok 1576 # molecular hydrogen-added formula
188: ok 1577 # molecule + hydrogens weight
188: ok 1578 # molecular exact mass after hydrogen addition
188: ok 1579 # molecular formula
188: ok 1580 # molecular weight
188: ok 1581 # molecular exact mass
188: ok 1582 # molecular hydrogen-added formula
188: ok 1583 # molecule + hydrogens weight
188: ok 1584 # molecular exact mass after hydrogen addition
188: ok 1585 # molecular formula
188: ok 1586 # molecular weight
188: ok 1587 # molecular exact mass
188: ok 1588 # molecular hydrogen-added formula
188: ok 1589 # molecule + hydrogens weight
188: ok 1590 # molecular exact mass after hydrogen addition
188: ok 1591 # molecular formula
188: ok 1592 # molecular weight
188: ok 1593 # molecular exact mass
188: ok 1594 # molecular hydrogen-added formula
188: ok 1595 # molecule + hydrogens weight
188: ok 1596 # molecular exact mass after hydrogen addition
188: ok 1597 # molecular formula
188: ok 1598 # molecular weight
188: ok 1599 # molecular exact mass
188: ok 1600 # molecular hydrogen-added formula
188: ok 1601 # molecule + hydrogens weight
188: ok 1602 # molecular exact mass after hydrogen addition
188: ok 1603 # molecular formula
188: ok 1604 # molecular weight
188: ok 1605 # molecular exact mass
188: ok 1606 # molecular hydrogen-added formula
188: ok 1607 # molecule + hydrogens weight
188: ok 1608 # molecular exact mass after hydrogen addition
188: ok 1609 # molecular formula
188: ok 1610 # molecular weight
188: ok 1611 # molecular exact mass
188: ok 1612 # molecular hydrogen-added formula
188: ok 1613 # molecule + hydrogens weight
188: ok 1614 # molecular exact mass after hydrogen addition
188: ok 1615 # molecular formula
188: ok 1616 # molecular weight
188: ok 1617 # molecular exact mass
188: ok 1618 # molecular hydrogen-added formula
188: ok 1619 # molecule + hydrogens weight
188: ok 1620 # molecular exact mass after hydrogen addition
188: ok 1621 # molecular formula
188: ok 1622 # molecular weight
188: ok 1623 # molecular exact mass
188: ok 1624 # molecular hydrogen-added formula
188: ok 1625 # molecule + hydrogens weight
188: ok 1626 # molecular exact mass after hydrogen addition
188: ok 1627 # molecular formula
188: ok 1628 # molecular weight
188: ok 1629 # molecular exact mass
188: ok 1630 # molecular hydrogen-added formula
188: ok 1631 # molecule + hydrogens weight
188: ok 1632 # molecular exact mass after hydrogen addition
188: 1..1632
181/229 Test #188: test_formula_1 ................... Passed 0.70 sec
test 189
Start 189: test_internalcoord_1
189: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "internalcoord" "1"
189: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
189: Environment variables:
189: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
189: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
189: Test timeout computed to be: 1500
189: # Unit tests for z-matrix conversion
189: 1..2
189: ok 1
189: ok 2
182/229 Test #189: test_internalcoord_1 ............. Passed 0.04 sec
test 190
Start 190: test_invalidsmarts_1
190: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "invalidsmarts" "1"
190: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
190: Environment variables:
190: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
190: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
190: Test timeout computed to be: 1500
190: # Testing invalid SMARTS parsing...
190: ok 1
190: ok 2
190: ok 3
190: ok 4
190: ok 5
190: ok 6
190: ok 7
190: ok 8
190: ok 9
190: ok 10
190: ok 11
190: ok 12
190: ok 13
190: ok 14
190: ok 15
190: ok 16
190: ok 17
190: ok 18
190: ok 19
190: ok 20 # random data #1
190: # read 104188
190: ok 21 # random data #2
190: # read 77768
190: ok 22 # random data #3
190: # read 100058
190: 1..22
183/229 Test #190: test_invalidsmarts_1 ............. Passed 0.09 sec
test 191
Start 191: test_invalidsmiles_1
191: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "invalidsmiles" "1"
191: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
191: Environment variables:
191: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
191: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
191: Test timeout computed to be: 1500
191: Usage: invalid-smiles
191: Tests Open Babel SMILES parsing - rejecting invalid patterns.
184/229 Test #191: test_invalidsmiles_1 ............. Passed 0.03 sec
test 192
Start 192: test_iterators_1
192: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "iterators" "1"
192: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
192: Environment variables:
192: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
192: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
192: Test timeout computed to be: 1500
192:
192: # Testing iterators...
192: ok 1
192: ok 2
192: ok 3
192: ok 4
192: ok 5
192: ok 6
192: ok 7
192: ok 8
192: ok 9
192: ok 10
192: ok 11
192: ok 12
192: ok 13
192: ok 14
192: ok 15
192: ok 16
192: ok 17
192: ok 18
192: ok 19
192: ok 20
192: ok 21
192: ok 22
192: ok 23
192: ok 24
192: ok 25
192: ok 26
192: ok 27
192: ok 28
192: ok 29
192: ok 30
192: ok 31
192: ok 32
192: ok 33
192: ok 34
192: ok 35
192: ok 36
192: ok 37
192: ok 38
192: ok 39
192: ok 40
192: ok 41
192: ok 42
192: ok 43
192: ok 44
192: ok 45
192: ok 46
192: ok 47
192: ok 48
192: ok 49
192: ok 50
192: ok 51
192: ok 52
192: ok 53
192: ok 54
192: ok 55
192: ok 56
192: ok 57
192: ok 58
192: ok 59
192: ok 60
192: ok 61
192: ok 62
192: ok 63
192: ok 64
192: ok 65
192: ok 66
192: ok 67
192: ok 68
192: ok 69
192: ok 70
192: ok 71
192: ok 72
192: ok 73
192: ok 74
192: ok 75
192: ok 76
192: ok 77
192: ok 78
192: ok 79
192: ok 80
192: ok 81
192: ok 82
192: ok 83
192: ok 84
192: ok 85
192: ok 86
192: ok 87
192: ok 88
192: ok 89
192: ok 90
192: ok 91
192: ok 92
192: ok 93
192: ok 94
192: ok 95
192: ok 96
192: ok 97
192: ok 98
192: ok 99
192: ok 100
192: ok 101
192: ok 102
192: ok 103
192: ok 104
192: ok 105
192: ok 106
192: ok 107
192: ok 108
192: ok 109
192: ok 110
192: ok 111
192: ok 112
192: ok 113
192: ok 114
192: ok 115
192: ok 116
192: ok 117
192: ok 118
192: ok 119
192: ok 120
192: ok 121
192: ok 122
192: ok 123
192: ok 124
192: ok 125
192: ok 126
192: ok 127
192: ok 128
192: ok 129
192: ok 130
192: ok 131
192: ok 132
192: ok 133
192: ok 134
192: ok 135
192: ok 136
192: ok 137
192: ok 138
192: ok 139
192: ok 140
192: ok 141
192: ok 142
192: ok 143
192: ok 144
192: ok 145
192: ok 146
192: ok 147
192: ok 148
192: ok 149
192: ok 150
192: ok 151
192: ok 152
192: ok 153
192: ok 154
192: ok 155
192: ok 156
192: ok 157
192: ok 158
192: ok 159
192: ok 160
192: ok 161
192: ok 162
192: ok 163
192: ok 164
192: ok 165
192: ok 166
192: ok 167
192: ok 168
192: ok 169
192: ok 170
192: ok 171
192: ok 172
192: ok 173
192: ok 174
192: ok 175
192: ok 176
192: ok 177
192: ok 178
192: ok 179
192: ok 180
192: ok 181
192: ok 182
192: ok 183
192: ok 184
192: ok 185
192: ok 186
192: ok 187
192: ok 188
192: ok 189
192: ok 190
192: ok 191
192: ok 192
192: ok 193
192: ok 194
192: ok 195
192: ok 196
192: ok 197
192: ok 198
192: ok 199
192: ok 200
192: ok 201
192: ok 202
192: ok 203
192: ok 204
192: ok 205
192: ok 206
192: ok 207
192: ok 208
192: ok 209
192: ok 210
192: ok 211
192: ok 212
192: ok 213
192: ok 214
192: ok 215
192: ok 216
192: ok 217
192: ok 218
192: ok 219
192: ok 220
192: ok 221
192: ok 222
192: ok 223
192: ok 224
192: ok 225
192: ok 226
192: ok 227
192: ok 228
192: ok 229
192: ok 230
192: ok 231
192: ok 232
192: ok 233
192: ok 234
192: ok 235
192: ok 236
192: ok 237
192: ok 238
192: ok 239
192: ok 240
192: ok 241
192: ok 242
192: ok 243
192: ok 244
192: ok 245
192: ok 246
192: ok 247
192: ok 248
192: ok 249
192: ok 250
192: ok 251
192: ok 252
192: ok 253
192: ok 254
192: ok 255
192: ok 256
192: ok 257
192: ok 258
192: ok 259
192: ok 260
192: ok 261
192: ok 262
192: ok 263
192: ok 264
192: ok 265
192: ok 266
192: ok 267
192: ok 268
192: ok 269
192: ok 270
192: ok 271
192: ok 272
192: ok 273
192: ok 274
192: ok 275
192: ok 276
192: ok 277
192: ok 278
192: ok 279
192: ok 280
192: ok 281
192: ok 282
192: ok 283
192: ok 284
192: ok 285
192: ok 286
192: ok 287
192: ok 288
192: ok 289
192: ok 290
192: ok 291
192: ok 292
192: ok 293
192: ok 294
192: ok 295
192: ok 296
192: ok 297
192: ok 298
192: ok 299
192: ok 300
192: ok 301
192: ok 302
192: ok 303
192: ok 304
192: ok 305
192: ok 306
192: ok 307
192: ok 308
192: ok 309
192: ok 310
192: ok 311
192: ok 312
192: ok 313
192: ok 314
192: ok 315
192: ok 316
192: ok 317
192: ok 318
192: ok 319
192: ok 320
192: ok 321
192: ok 322
192: ok 323
192: ok 324
192: ok 325
192: ok 326
192: ok 327
192: ok 328
192: ok 329
192: ok 330
192: ok 331
192: ok 332
192: ok 333
192: ok 334
192: ok 335
192: ok 336
192: ok 337
192: ok 338
192: ok 339
192: ok 340
192: ok 341
192: ok 342
192: ok 343
192: ok 344
192: ok 345
192: ok 346
192: ok 347
192: ok 348
192: ok 349
192: ok 350
192: ok 351
192: ok 352
192: ok 353
192: ok 354
192: ok 355
192: ok 356
192: ok 357
192: ok 358
192: ok 359
192: ok 360
192: ok 361
192: ok 362
192: ok 363
192: ok 364
192: ok 365
192: ok 366
192: ok 367
192: ok 368
192: ok 369
192: ok 370
192: ok 371
192: ok 372
192: ok 373
192: ok 374
192: ok 375
192: ok 376
192: ok 377
192: ok 378
192: ok 379
192: ok 380
192: ok 381
192: ok 382
192: ok 383
192: ok 384
192: ok 385
192: ok 386
192: ok 387
192: ok 388
192: ok 389
192: ok 390
192: ok 391
192: ok 392
192: ok 393
192: ok 394
192: ok 395
192: ok 396
192: ok 397
192: ok 398
192: ok 399
192: ok 400
192: ok 401
192: ok 402
192: ok 403
192: ok 404
192: ok 405
192: ok 406
192: ok 407
192: ok 408
192: ok 409
192: ok 410
192: ok 411
192: ok 412
192: ok 413
192: ok 414
192: ok 415
192: ok 416
192: ok 417
192: ok 418
192: ok 419
192: ok 420
192: ok 421
192: ok 422
192: ok 423
192: ok 424
192: ok 425
192: ok 426
192: ok 427
192: ok 428
192: ok 429
192: ok 430
192: ok 431
192: ok 432
192: ok 433
192: ok 434
192: ok 435
192: ok 436
192: ok 437
192: ok 438
192: ok 439
192: ok 440
192: ok 441
192: ok 442
192: ok 443
192: ok 444
192: ok 445
192: ok 446
192: ok 447
192: ok 448
192: ok 449
192: ok 450
192: ok 451
192: ok 452
192: ok 453
192: ok 454
192: ok 455
192: ok 456
192: ok 457
192: ok 458
192: ok 459
192: ok 460
192: ok 461
192: ok 462
192: ok 463
192: ok 464
192: ok 465
192: ok 466
192: ok 467
192: ok 468
192: ok 469
192: ok 470
192: ok 471
192: ok 472
192: ok 473
192: ok 474
192: ok 475
192: ok 476
192: ok 477
192: ok 478
192: ok 479
192: ok 480
192: ok 481
192: ok 482
192: ok 483
192: ok 484
192: ok 485
192: ok 486
192: ok 487
192: ok 488
192: ok 489
192: ok 490
192: ok 491
192: ok 492
192: ok 493
192: ok 494
192: ok 495
192: ok 496
192: ok 497
192: ok 498
192: ok 499
192: ok 500
192: ok 501
192: ok 502
192: ok 503
192: ok 504
192: ok 505
192: ok 506
192: ok 507
192: ok 508
192: ok 509
192: ok 510
192: ok 511
192: ok 512
192: ok 513
192: ok 514
192: ok 515
192: ok 516
192: ok 517
192: ok 518
192: ok 519
192: ok 520
192: ok 521
192: ok 522
192: ok 523
192: ok 524
192: ok 525
192: ok 526
192: ok 527
192: ok 528
192: ok 529
192: ok 530
192: ok 531
192: ok 532
192: ok 533
192: ok 534
192: ok 535
192: ok 536
192: ok 537
192: ok 538
192: ok 539
192: ok 540
192: ok 541
192: ok 542
192: ok 543
192: ok 544
192: ok 545
192: ok 546
192: ok 547
192: ok 548
192: ok 549
192: ok 550
192: ok 551
192: ok 552
192: ok 553
192: ok 554
192: ok 555
192: ok 556
192: ok 557
192: ok 558
192: ok 559
192: ok 560
192: ok 561
192: ok 562
192: ok 563
192: ok 564
192: ok 565
192: ok 566
192: ok 567
192: ok 568
192: ok 569
192: ok 570
192: ok 571
192: ok 572
192: ok 573
192: ok 574
192: ok 575
192: ok 576
192: ok 577
192: ok 578
192: ok 579
192: ok 580
192: ok 581
192: ok 582
192: ok 583
192: ok 584
192: ok 585
192: ok 586
192: ok 587
192: ok 588
192: ok 589
192: ok 590
192: ok 591
192: ok 592
192: ok 593
192: ok 594
192: ok 595
192: ok 596
192: ok 597
192: ok 598
192: ok 599
192: ok 600
192: ok 601
192: ok 602
192: ok 603
192: ok 604
192: ok 605
192: ok 606
192: ok 607
192: ok 608
192: ok 609
192: ok 610
192: ok 611
192: ok 612
192: ok 613
192: ok 614
192: ok 615
192: ok 616
192: ok 617
192: ok 618
192: ok 619
192: ok 620
192: ok 621
192: ok 622
192: ok 623
192: ok 624
192: ok 625
192: ok 626
192: ok 627
192: ok 628
192: ok 629
192: ok 630
192: ok 631
192: ok 632
192: ok 633
192: ok 634
192: ok 635
192: ok 636
192: ok 637
192: ok 638
192: ok 639
192: ok 640
192: ok 641
192: ok 642
192: ok 643
192: ok 644
192: ok 645
192: ok 646
192: ok 647
192: ok 648
192: ok 649
192: ok 650
192: ok 651
192: ok 652
192: ok 653
192: ok 654
192: ok 655
192: ok 656
192: ok 657
192: ok 658
192: ok 659
192: ok 660
192: ok 661
192: ok 662
192: ok 663
192: ok 664
192: ok 665
192: ok 666
192: ok 667
192: ok 668
192: ok 669
192: ok 670
192: ok 671
192: ok 672
192: ok 673
192: ok 674
192: ok 675
192: ok 676
192: ok 677
192: ok 678
192: ok 679
192: ok 680
192: ok 681
192: ok 682
192: ok 683
192: ok 684
192: ok 685
192: ok 686
192: ok 687
192: ok 688
192: ok 689
192: ok 690
192: ok 691
192: ok 692
192: ok 693
192: ok 694
192: ok 695
192: ok 696
192: ok 697
192: ok 698
192: ok 699
192: ok 700
192: ok 701
192: ok 702
192: ok 703
192: ok 704
192: ok 705
192: ok 706
192: ok 707
192: ok 708
192: ok 709
192: ok 710
192: ok 711
192: ok 712
192: ok 713
192: ok 714
192: ok 715
192: ok 716
192: ok 717
192: ok 718
192: ok 719
192: ok 720
192: ok 721
192: ok 722
192: ok 723
192: ok 724
192: ok 725
192: ok 726
192: ok 727
192: ok 728
192: ok 729
192: ok 730
192: ok 731
192: ok 732
192: ok 733
192: ok 734
192: ok 735
192: ok 736
192: ok 737
192: ok 738
192: ok 739
192: ok 740
192: ok 741
192: ok 742
192: ok 743
192: ok 744
192: ok 745
192: ok 746
192: ok 747
192: ok 748
192: ok 749
192: ok 750
192: ok 751
192: ok 752
192: ok 753
192: ok 754
192: ok 755
192: ok 756
192: ok 757
192: ok 758
192: ok 759
192: ok 760
192: ok 761
192: ok 762
192: ok 763
192: ok 764
192: ok 765
192: ok 766
192: ok 767
192: ok 768
192: ok 769
192: ok 770
192: ok 771
192: ok 772
192: ok 773
192: ok 774
192: ok 775
192: ok 776
192: ok 777
192: ok 778
192: ok 779
192: ok 780
192: ok 781
192: ok 782
192: ok 783
192: ok 784
192: ok 785
192: ok 786
192: ok 787
192: ok 788
192: ok 789
192: ok 790
192: ok 791
192: ok 792
192: ok 793
192: ok 794
192: ok 795
192: ok 796
192: ok 797
192: ok 798
192: ok 799
192: ok 800
192: ok 801
192: ok 802
192: ok 803
192: ok 804
192: ok 805
192: ok 806
192: ok 807
192: ok 808
192: ok 809
192: ok 810
192: ok 811
192: ok 812
192: ok 813
192: ok 814
192: ok 815
192: ok 816
192: ok 817
192: ok 818
192: ok 819
192: ok 820
192: ok 821
192: ok 822
192: ok 823
192: ok 824
192: ok 825
192: ok 826
192: ok 827
192: ok 828
192: ok 829
192: ok 830
192: ok 831
192: ok 832
192: ok 833
192: ok 834
192: ok 835
192: ok 836
192: ok 837
192: ok 838
192: ok 839
192: ok 840
192: ok 841
192: ok 842
192: ok 843
192: ok 844
192: ok 845
192: ok 846
192: ok 847
192: ok 848
192: ok 849
192: ok 850
192: ok 851
192: ok 852
192: ok 853
192: ok 854
192: ok 855
192: ok 856
192: ok 857
192: ok 858
192: ok 859
192: ok 860
192: ok 861
192: ok 862
192: ok 863
192: ok 864
192: ok 865
192: ok 866
192: ok 867
192: ok 868
192: ok 869
192: ok 870
192: ok 871
192: ok 872
192: ok 873
192: ok 874
192: ok 875
192: ok 876
192: ok 877
192: ok 878
192: ok 879
192: ok 880
192: ok 881
192: ok 882
192: ok 883
192: ok 884
192: ok 885
192: ok 886
192: ok 887
192: ok 888
192: ok 889
192: ok 890
192: ok 891
192: ok 892
192: ok 893
192: ok 894
192: ok 895
192: ok 896
192: ok 897
192: ok 898
192: ok 899
192: ok 900
192: ok 901
192: ok 902
192: ok 903
192: ok 904
192: ok 905
192: ok 906
192: ok 907
192: ok 908
192: ok 909
192: ok 910
192: ok 911
192: ok 912
192: ok 913
192: ok 914
192: ok 915
192: ok 916
192: ok 917
192: ok 918
192: ok 919
192: ok 920
192: ok 921
192: ok 922
192: ok 923
192: ok 924
192: ok 925
192: ok 926
192: ok 927
192: ok 928
192: ok 929
192: ok 930
192: ok 931
192: ok 932
192: ok 933
192: ok 934
192: ok 935
192: ok 936
192: ok 937
192: ok 938
192: ok 939
192: ok 940
192: ok 941
192: ok 942
192: ok 943
192: ok 944
192: ok 945
192: ok 946
192: ok 947
192: ok 948
192: ok 949
192: ok 950
192: ok 951
192: ok 952
192: ok 953
192: ok 954
192: ok 955
192: ok 956
192: ok 957
192: ok 958
192: ok 959
192: ok 960
192: ok 961
192: ok 962
192: ok 963
192: ok 964
192: ok 965
192: ok 966
192: ok 967
192: ok 968
192: ok 969
192: ok 970
192: ok 971
192: ok 972
192: ok 973
192: ok 974
192: ok 975
192: ok 976
192: ok 977
192: ok 978
192: ok 979
192: ok 980
192: ok 981
192: ok 982
192: ok 983
192: ok 984
192: ok 985
192: ok 986
192: ok 987
192: ok 988
192: ok 989
192: ok 990
192: ok 991
192: ok 992
192: ok 993
192: ok 994
192: ok 995
192: ok 996
192: ok 997
192: ok 998
192: ok 999
192: ok 1000
192: ok 1001
192: ok 1002
192: ok 1003
192: ok 1004
192: ok 1005
192: ok 1006
192: ok 1007
192: ok 1008
192: ok 1009
192: ok 1010
192: ok 1011
192: ok 1012
192: ok 1013
192: ok 1014
192: ok 1015
192: ok 1016
192: ok 1017
192: ok 1018
192: ok 1019
192: ok 1020
192: ok 1021
192: ok 1022
192: ok 1023
192: ok 1024
192: ok 1025
192: ok 1026
192: ok 1027
192: ok 1028
192: ok 1029
192: ok 1030
192: ok 1031
192: ok 1032
192: ok 1033
192: ok 1034
192: ok 1035
192: ok 1036
192: ok 1037
192: ok 1038
192: ok 1039
192: ok 1040
192: ok 1041
192: ok 1042
192: ok 1043
192: ok 1044
192: ok 1045
192: ok 1046
192: ok 1047
192: ok 1048
192: ok 1049
192: ok 1050
192: ok 1051
192: ok 1052
192: ok 1053
192: ok 1054
192: ok 1055
192: ok 1056
192: ok 1057
192: ok 1058
192: ok 1059
192: ok 1060
192: ok 1061
192: ok 1062
192: ok 1063
192: ok 1064
192: ok 1065
192: ok 1066
192: ok 1067
192: ok 1068
192: ok 1069
192: ok 1070
192: ok 1071
192: ok 1072
192: ok 1073
192: ok 1074
192: ok 1075
192: ok 1076
192: ok 1077
192: ok 1078
192: ok 1079
192: ok 1080
192: ok 1081
192: ok 1082
192: ok 1083
192: ok 1084
192: ok 1085
192: ok 1086
192: ok 1087
192: ok 1088
192: ok 1089
192: ok 1090
192: ok 1091
192: ok 1092
192: ok 1093
192: ok 1094
192: ok 1095
192: ok 1096
192: ok 1097
192: ok 1098
192: ok 1099
192: ok 1100
192: ok 1101
192: ok 1102
192: ok 1103
192: ok 1104
192: ok 1105
192: ok 1106
192: ok 1107
192: ok 1108
192: ok 1109
192: ok 1110
192: ok 1111
192: ok 1112
192: ok 1113
192: ok 1114
192: ok 1115
192: ok 1116
192: ok 1117
192: ok 1118
192: ok 1119
192: ok 1120
192: ok 1121
192: ok 1122
192: ok 1123
192: ok 1124
192: ok 1125
192: ok 1126
192: ok 1127
192: ok 1128
192: ok 1129
192: ok 1130
192: ok 1131
192: ok 1132
192: ok 1133
192: ok 1134
192: ok 1135
192: ok 1136
192: ok 1137
192: ok 1138
192: ok 1139
192: ok 1140
192: ok 1141
192: ok 1142
192: ok 1143
192: ok 1144
192: ok 1145
192: ok 1146
192: ok 1147
192: ok 1148
192: ok 1149
192: ok 1150
192: ok 1151
192: ok 1152
192: ok 1153
192: ok 1154
192: ok 1155
192: ok 1156
192: ok 1157
192: ok 1158
192: ok 1159
192: ok 1160
192: ok 1161
192: ok 1162
192: ok 1163
192: ok 1164
192: ok 1165
192: ok 1166
192: ok 1167
192: ok 1168
192: ok 1169
192: ok 1170
192: ok 1171
192: ok 1172
192: ok 1173
192: ok 1174
192: ok 1175
192: ok 1176
192: ok 1177
192: ok 1178
192: ok 1179
192: ok 1180
192: ok 1181
192: ok 1182
192: ok 1183
192: ok 1184
192: ok 1185
192: ok 1186
192: ok 1187
192: ok 1188
192: ok 1189
192: ok 1190
192: ok 1191
192: ok 1192
192: ok 1193
192: ok 1194
192: ok 1195
192: ok 1196
192: ok 1197
192: ok 1198
192: ok 1199
192: ok 1200
192: ok 1201
192: ok 1202
192: ok 1203
192: ok 1204
192: ok 1205
192: ok 1206
192: ok 1207
192: ok 1208
192: ok 1209
192: ok 1210
192: ok 1211
192: ok 1212
192: ok 1213
192: ok 1214
192: ok 1215
192: ok 1216
192: ok 1217
192: ok 1218
192: ok 1219
192: ok 1220
192: ok 1221
192: ok 1222
192: ok 1223
192: ok 1224
192: ok 1225
192: ok 1226
192: ok 1227
192: ok 1228
192: ok 1229
192: ok 1230
192: ok 1231
192: ok 1232
192: ok 1233
192: ok 1234
192: ok 1235
192: ok 1236
192: ok 1237
192: ok 1238
192: ok 1239
192: ok 1240
192: ok 1241
192: ok 1242
192: ok 1243
192: ok 1244
192: ok 1245
192: ok 1246
192: ok 1247
192: ok 1248
192: ok 1249
192: ok 1250
192: ok 1251
192: ok 1252
192: ok 1253
192: ok 1254
192: ok 1255
192: ok 1256
192: ok 1257
192: ok 1258
192: ok 1259
192: ok 1260
192: ok 1261
192: ok 1262
192: ok 1263
192: ok 1264
192: ok 1265
192: ok 1266
192: ok 1267
192: ok 1268
192: ok 1269
192: ok 1270
192: ok 1271
192: ok 1272
192: ok 1273
192: ok 1274
192: ok 1275
192: ok 1276
192: ok 1277
192: ok 1278
192: ok 1279
192: ok 1280
192: ok 1281
192: ok 1282
192: ok 1283
192: ok 1284
192: ok 1285
192: ok 1286
192: ok 1287
192: ok 1288
192: ok 1289
192: ok 1290
192: ok 1291
192: ok 1292
192: ok 1293
192: ok 1294
192: ok 1295
192: ok 1296
192: ok 1297
192: ok 1298
192: ok 1299
192: ok 1300
192: ok 1301
192: ok 1302
192: ok 1303
192: ok 1304
192: ok 1305
192: ok 1306
192: ok 1307
192: ok 1308
192: ok 1309
192: ok 1310
192: ok 1311
192: ok 1312
192: ok 1313
192: ok 1314
192: ok 1315
192: ok 1316
192: ok 1317
192: ok 1318
192: ok 1319
192: ok 1320
192: ok 1321
192: ok 1322
192: ok 1323
192: ok 1324
192: ok 1325
192: ok 1326
192: ok 1327
192: ok 1328
192: ok 1329
192: ok 1330
192: ok 1331
192: ok 1332
192: ok 1333
192: ok 1334
192: ok 1335
192: ok 1336
192: ok 1337
192: ok 1338
192: ok 1339
192: ok 1340
192: ok 1341
192: ok 1342
192: 1..1342
185/229 Test #192: test_iterators_1 ................. Passed 0.44 sec
test 193
Start 193: test_logp_psa_1
193: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "logp_psa" "1"
193: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
193: Environment variables:
193: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
193: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
193: Test timeout computed to be: 1500
193: # Unit tests for OBLogP and OBPSA
193: 1..7
193: ok 1
193: ok 2 # 1.4008
193: ok 3 # 29.46
193: ok 4 # 2.5815
193: ok 5 # 0
193: ok 6 # 2.0264
193: ok 7 # 29.1
186/229 Test #193: test_logp_psa_1 .................. Passed 0.45 sec
test 194
Start 194: test_math_1
194: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "math" "1"
194: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
194: Environment variables:
194: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
194: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
194: Test timeout computed to be: 1500
194: # math: repeating each test 1000 times
194: # Testing MMFF94 Force Field...
194: # math: entering testBasics_vector3
194: ok 1
194: ok 2
194: ok 3
194: ok 4
194: ok 5
194: ok 6
194: ok 7
194: ok 8
194: ok 9
194: ok 10
194: ok 11
194: ok 12
194: ok 13
194: ok 14
194: ok 15
194: ok 16
194: ok 17
194: ok 18
194: ok 19
194: ok 20
194: ok 21
194: ok 22
194: ok 23
194: ok 24
194: ok 25
194: ok 26
194: ok 27
194: ok 28
194: ok 29
194: ok 30
194: ok 31
194: ok 32
194: ok 33
194: ok 34
194: ok 35
194: ok 36
194: ok 37
194: ok 38
194: ok 39
194: ok 40
194: ok 41
194: ok 42
194: ok 43
194: ok 44
194: ok 45
194: ok 46
194: ok 47
194: ok 48
194: ok 49
194: ok 50
194: ok 51
194: ok 52
194: ok 53
194: ok 54
194: ok 55
194: ok 56
194: ok 57
194: ok 58
194: ok 59
194: ok 60
194: ok 61
194: ok 62
194: ok 63
194: ok 64
194: ok 65
194: ok 66
194: ok 67
194: ok 68
194: ok 69
194: ok 70
194: ok 71
194: ok 72
194: ok 73
194: ok 74
194: ok 75
194: ok 76
194: ok 77
194: ok 78
194: ok 79
194: ok 80
194: ok 81
194: ok 82
194: ok 83
194: ok 84
194: ok 85
194: ok 86
194: ok 87
194: ok 88
194: ok 89
194: ok 90
194: ok 91
194: ok 92
194: ok 93
194: ok 94
194: ok 95
194: ok 96
194: ok 97
194: ok 98
194: ok 99
194: ok 100
194: ok 101
194: ok 102
194: ok 103
194: ok 104
194: ok 105
194: ok 106
194: ok 107
194: ok 108
194: ok 109
194: ok 110
194: ok 111
194: ok 112
194: ok 113
194: ok 114
194: ok 115
194: ok 116
194: ok 117
194: ok 118
194: ok 119
194: ok 120
194: ok 121
194: ok 122
194: ok 123
194: ok 124
194: ok 125
194: ok 126
194: ok 127
194: ok 128
194: ok 129
194: ok 130
194: ok 131
194: ok 132
194: ok 133
194: ok 134
194: ok 135
194: ok 136
194: ok 137
194: ok 138
194: ok 139
194: ok 140
194: ok 141
194: ok 142
194: ok 143
194: ok 144
194: ok 145
194: ok 146
194: ok 147
194: ok 148
194: ok 149
194: ok 150
194: ok 151
194: ok 152
194: ok 153
194: ok 154
194: ok 155
194: ok 156
194: ok 157
194: ok 158
194: ok 159
194: ok 160
194: ok 161
194: ok 162
194: ok 163
194: ok 164
194: ok 165
194: ok 166
194: ok 167
194: ok 168
194: ok 169
194: ok 170
194: ok 171
194: ok 172
194: ok 173
194: ok 174
194: ok 175
194: ok 176
194: ok 177
194: ok 178
194: ok 179
194: ok 180
194: ok 181
194: ok 182
194: ok 183
194: ok 184
194: ok 185
194: ok 186
194: ok 187
194: ok 188
194: ok 189
194: ok 190
194: ok 191
194: ok 192
194: ok 193
194: ok 194
194: ok 195
194: ok 196
194: ok 197
194: ok 198
194: ok 199
194: ok 200
194: ok 201
194: ok 202
194: ok 203
194: ok 204
194: ok 205
194: ok 206
194: ok 207
194: ok 208
194: ok 209
194: ok 210
194: ok 211
194: ok 212
194: ok 213
194: ok 214
194: ok 215
194: ok 216
194: ok 217
194: ok 218
194: ok 219
194: ok 220
194: ok 221
194: ok 222
194: ok 223
194: ok 224
194: ok 225
194: ok 226
194: ok 227
194: ok 228
194: ok 229
194: ok 230
194: ok 231
194: ok 232
194: ok 233
194: ok 234
194: ok 235
194: ok 236
194: ok 237
194: ok 238
194: ok 239
194: ok 240
194: ok 241
194: ok 242
194: ok 243
194: ok 244
194: ok 245
194: ok 246
194: ok 247
194: ok 248
194: ok 249
194: ok 250
194: ok 251
194: ok 252
194: ok 253
194: ok 254
194: ok 255
194: ok 256
194: ok 257
194: ok 258
194: ok 259
194: ok 260
194: ok 261
194: ok 262
194: ok 263
194: ok 264
194: ok 265
194: ok 266
194: ok 267
194: ok 268
194: ok 269
194: ok 270
194: ok 271
194: ok 272
194: ok 273
194: ok 274
194: ok 275
194: ok 276
194: ok 277
194: ok 278
194: ok 279
194: ok 280
194: ok 281
194: ok 282
194: ok 283
194: ok 284
194: ok 285
194: ok 286
194: ok 287
194: ok 288
194: ok 289
194: ok 290
194: ok 291
194: ok 292
194: ok 293
194: ok 294
194: ok 295
194: ok 296
194: ok 297
194: ok 298
194: ok 299
194: ok 300
194: ok 301
194: ok 302
194: ok 303
194: ok 304
194: ok 305
194: ok 306
194: ok 307
194: ok 308
194: ok 309
194: ok 310
194: ok 311
194: ok 312
194: ok 313
194: ok 314
194: ok 315
194: ok 316
194: ok 317
194: ok 318
194: ok 319
194: ok 320
194: ok 321
194: ok 322
194: ok 323
194: ok 324
194: ok 325
194: ok 326
194: ok 327
194: ok 328
194: ok 329
194: ok 330
194: ok 331
194: ok 332
194: ok 333
194: ok 334
194: ok 335
194: ok 336
194: ok 337
194: ok 338
194: ok 339
194: ok 340
194: ok 341
194: ok 342
194: ok 343
194: ok 344
194: ok 345
194: ok 346
194: ok 347
194: ok 348
194: ok 349
194: ok 350
194: ok 351
194: ok 352
194: ok 353
194: ok 354
194: ok 355
194: ok 356
194: ok 357
194: ok 358
194: ok 359
194: ok 360
194: ok 361
194: ok 362
194: ok 363
194: ok 364
194: ok 365
194: ok 366
194: ok 367
194: ok 368
194: ok 369
194: ok 370
194: ok 371
194: ok 372
194: ok 373
194: ok 374
194: ok 375
194: ok 376
194: ok 377
194: ok 378
194: ok 379
194: ok 380
194: ok 381
194: ok 382
194: ok 383
194: ok 384
194: ok 385
194: ok 386
194: ok 387
194: ok 388
194: ok 389
194: ok 390
194: ok 391
194: ok 392
194: ok 393
194: ok 394
194: ok 395
194: ok 396
194: ok 397
194: ok 398
194: ok 399
194: ok 400
194: ok 401
194: ok 402
194: ok 403
194: ok 404
194: ok 405
194: ok 406
194: ok 407
194: ok 408
194: ok 409
194: ok 410
194: ok 411
194: ok 412
194: ok 413
194: ok 414
194: ok 415
194: ok 416
194: ok 417
194: ok 418
194: ok 419
194: ok 420
194: ok 421
194: ok 422
194: ok 423
194: ok 424
194: ok 425
194: ok 426
194: ok 427
194: ok 428
194: ok 429
194: ok 430
194: ok 431
194: ok 432
194: ok 433
194: ok 434
194: ok 435
194: ok 436
194: ok 437
194: ok 438
194: ok 439
194: ok 440
194: ok 441
194: ok 442
194: ok 443
194: ok 444
194: ok 445
194: ok 446
194: ok 447
194: ok 448
194: ok 449
194: ok 450
194: ok 451
194: ok 452
194: ok 453
194: ok 454
194: ok 455
194: ok 456
194: ok 457
194: ok 458
194: ok 459
194: ok 460
194: ok 461
194: ok 462
194: ok 463
194: ok 464
194: ok 465
194: ok 466
194: ok 467
194: ok 468
194: ok 469
194: ok 470
194: ok 471
194: ok 472
194: ok 473
194: ok 474
194: ok 475
194: ok 476
194: ok 477
194: ok 478
194: ok 479
194: ok 480
194: ok 481
194: ok 482
194: ok 483
194: ok 484
194: ok 485
194: ok 486
194: ok 487
194: ok 488
194: ok 489
194: ok 490
194: ok 491
194: ok 492
194: ok 493
194: ok 494
194: ok 495
194: ok 496
194: ok 497
194: ok 498
194: ok 499
194: ok 500
194: ok 501
194: ok 502
194: ok 503
194: ok 504
194: ok 505
194: ok 506
194: ok 507
194: ok 508
194: ok 509
194: ok 510
194: ok 511
194: ok 512
194: ok 513
194: ok 514
194: ok 515
194: ok 516
194: ok 517
194: ok 518
194: ok 519
194: ok 520
194: ok 521
194: ok 522
194: ok 523
194: ok 524
194: ok 525
194: ok 526
194: ok 527
194: ok 528
194: ok 529
194: ok 530
194: ok 531
194: ok 532
194: ok 533
194: ok 534
194: ok 535
194: ok 536
194: ok 537
194: ok 538
194: ok 539
194: ok 540
194: ok 541
194: ok 542
194: ok 543
194: ok 544
194: ok 545
194: ok 546
194: ok 547
194: ok 548
194: ok 549
194: ok 550
194: ok 551
194: ok 552
194: ok 553
194: ok 554
194: ok 555
194: ok 556
194: ok 557
194: ok 558
194: ok 559
194: ok 560
194: ok 561
194: ok 562
194: ok 563
194: ok 564
194: ok 565
194: ok 566
194: ok 567
194: ok 568
194: ok 569
194: ok 570
194: ok 571
194: ok 572
194: ok 573
194: ok 574
194: ok 575
194: ok 576
194: ok 577
194: ok 578
194: ok 579
194: ok 580
194: ok 581
194: ok 582
194: ok 583
194: ok 584
194: ok 585
194: ok 586
194: ok 587
194: ok 588
194: ok 589
194: ok 590
194: ok 591
194: ok 592
194: ok 593
194: ok 594
194: ok 595
194: ok 596
194: ok 597
194: ok 598
194: ok 599
194: ok 600
194: ok 601
194: ok 602
194: ok 603
194: ok 604
194: ok 605
194: ok 606
194: ok 607
194: ok 608
194: ok 609
194: ok 610
194: ok 611
194: ok 612
194: ok 613
194: ok 614
194: ok 615
194: ok 616
194: ok 617
194: ok 618
194: ok 619
194: ok 620
194: ok 621
194: ok 622
194: ok 623
194: ok 624
194: ok 625
194: ok 626
194: ok 627
194: ok 628
194: ok 629
194: ok 630
194: ok 631
194: ok 632
194: ok 633
194: ok 634
194: ok 635
194: ok 636
194: ok 637
194: ok 638
194: ok 639
194: ok 640
194: ok 641
194: ok 642
194: ok 643
194: ok 644
194: ok 645
194: ok 646
194: ok 647
194: ok 648
194: ok 649
194: ok 650
194: ok 651
194: ok 652
194: ok 653
194: ok 654
194: ok 655
194: ok 656
194: ok 657
194: ok 658
194: ok 659
194: ok 660
194: ok 661
194: ok 662
194: ok 663
194: ok 664
194: ok 665
194: ok 666
194: ok 667
194: ok 668
194: ok 669
194: ok 670
194: ok 671
194: ok 672
194: ok 673
194: ok 674
194: ok 675
194: ok 676
194: ok 677
194: ok 678
194: ok 679
194: ok 680
194: ok 681
194: ok 682
194: ok 683
194: ok 684
194: ok 685
194: ok 686
194: ok 687
194: ok 688
194: ok 689
194: ok 690
194: ok 691
194: ok 692
194: ok 693
194: ok 694
194: ok 695
194: ok 696
194: ok 697
194: ok 698
194: ok 699
194: ok 700
194: ok 701
194: ok 702
194: ok 703
194: ok 704
194: ok 705
194: ok 706
194: ok 707
194: ok 708
194: ok 709
194: ok 710
194: ok 711
194: ok 712
194: ok 713
194: ok 714
194: ok 715
194: ok 716
194: ok 717
194: ok 718
194: ok 719
194: ok 720
194: ok 721
194: ok 722
194: ok 723
194: ok 724
194: ok 725
194: ok 726
194: ok 727
194: ok 728
194: ok 729
194: ok 730
194: ok 731
194: ok 732
194: ok 733
194: ok 734
194: ok 735
194: ok 736
194: ok 737
194: ok 738
194: ok 739
194: ok 740
194: ok 741
194: ok 742
194: ok 743
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194: ok 745
194: ok 746
194: ok 747
194: ok 748
194: ok 749
194: ok 750
194: ok 751
194: ok 752
194: ok 753
194: ok 754
194: ok 755
194: ok 756
194: ok 757
194: ok 758
194: ok 759
194: ok 760
194: ok 761
194: ok 762
194: ok 763
194: ok 764
194: ok 765
194: ok 766
194: ok 767
194: ok 768
194: ok 769
194: ok 770
194: ok 771
194: ok 772
194: ok 773
194: ok 774
194: ok 775
194: ok 776
194: ok 777
194: ok 778
194: ok 779
194: ok 780
194: ok 781
194: ok 782
194: ok 783
194: ok 784
194: ok 785
194: ok 786
194: ok 787
194: ok 788
194: ok 789
194: ok 790
194: ok 791
194: ok 792
194: ok 793
194: ok 794
194: ok 795
194: ok 796
194: ok 797
194: ok 798
194: ok 799
194: ok 800
194: ok 801
194: ok 802
194: ok 803
194: ok 804
194: ok 805
194: ok 806
194: ok 807
194: ok 808
194: ok 809
194: ok 810
194: ok 811
194: ok 812
194: ok 813
194: ok 814
194: ok 815
194: ok 816
194: ok 817
194: ok 818
194: ok 819
194: ok 820
194: ok 821
194: ok 822
194: ok 823
194: ok 824
194: ok 825
194: ok 826
194: ok 827
194: ok 828
194: ok 829
194: ok 830
194: ok 831
194: ok 832
194: ok 833
194: ok 834
194: ok 835
194: ok 836
194: ok 837
194: ok 838
194: ok 839
194: ok 840
194: ok 841
194: ok 842
194: ok 843
194: ok 844
194: ok 845
194: ok 846
194: ok 847
194: ok 848
194: ok 849
194: ok 850
194: ok 851
194: ok 852
194: ok 853
194: ok 854
194: ok 855
194: ok 856
194: ok 857
194: ok 858
194: ok 859
194: ok 860
194: ok 861
194: ok 862
194: ok 863
194: ok 864
194: ok 865
194: ok 866
194: ok 867
194: ok 868
194: ok 869
194: ok 870
194: ok 871
194: ok 872
194: ok 873
194: ok 874
194: ok 875
194: ok 876
194: ok 877
194: ok 878
194: ok 879
194: ok 880
194: ok 881
194: ok 882
194: ok 883
194: ok 884
194: ok 885
194: ok 886
194: ok 887
194: ok 888
194: ok 889
194: ok 890
194: ok 891
194: ok 892
194: ok 893
194: ok 894
194: ok 895
194: ok 896
194: ok 897
194: ok 898
194: ok 899
194: ok 900
194: ok 901
194: ok 902
194: ok 903
194: ok 904
194: ok 905
194: ok 906
194: ok 907
194: ok 908
194: ok 909
194: ok 910
194: ok 911
194: ok 912
194: ok 913
194: ok 914
194: ok 915
194: ok 916
194: ok 917
194: ok 918
194: ok 919
194: ok 920
194: ok 921
194: ok 922
194: ok 923
194: ok 924
194: ok 925
194: ok 926
194: ok 927
194: ok 928
194: ok 929
194: ok 930
194: ok 931
194: ok 932
194: ok 933
194: ok 934
194: ok 935
194: ok 936
194: ok 937
194: ok 938
194: ok 939
194: ok 940
194: ok 941
194: ok 942
194: ok 943
194: ok 944
194: ok 945
194: ok 946
194: ok 947
194: ok 948
194: ok 949
194: ok 950
194: ok 951
194: ok 952
194: ok 953
194: ok 954
194: ok 955
194: ok 956
194: ok 957
194: ok 958
194: ok 959
194: ok 960
194: ok 961
194: ok 962
194: ok 963
194: ok 964
194: ok 965
194: ok 966
194: ok 967
194: ok 968
194: ok 969
194: ok 970
194: ok 971
194: ok 972
194: ok 973
194: ok 974
194: ok 975
194: ok 976
194: ok 977
194: ok 978
194: ok 979
194: ok 980
194: ok 981
194: ok 982
194: ok 983
194: ok 984
194: ok 985
194: ok 986
194: ok 987
194: ok 988
194: ok 989
194: ok 990
194: ok 991
194: ok 992
194: ok 993
194: ok 994
194: ok 995
194: ok 996
194: ok 997
194: ok 998
194: ok 999
194: ok 1000
194: ok 1001
194: ok 1002
194: ok 1003
194: ok 1004
194: ok 1005
194: ok 1006
194: ok 1007
194: ok 1008
194: ok 1009
194: ok 1010
194: ok 1011
194: ok 1012
194: ok 1013
194: ok 1014
194: ok 1015
194: ok 1016
194: ok 1017
194: ok 1018
194: ok 1019
194: ok 1020
194: ok 1021
194: ok 1022
194: ok 1023
194: ok 1024
194: ok 1025
194: ok 1026
194: ok 1027
194: ok 1028
194: ok 1029
194: ok 1030
194: ok 1031
194: ok 1032
194: ok 1033
194: ok 1034
194: ok 1035
194: ok 1036
194: ok 1037
194: ok 1038
194: ok 1039
194: ok 1040
194: ok 1041
194: ok 1042
194: ok 1043
194: ok 1044
194: ok 1045
194: ok 1046
194: ok 1047
194: ok 1048
194: ok 1049
194: ok 1050
194: ok 1051
194: ok 1052
194: ok 1053
194: ok 1054
194: ok 1055
194: ok 1056
194: ok 1057
194: ok 1058
194: ok 1059
194: ok 1060
194: ok 1061
194: ok 1062
194: ok 1063
194: ok 1064
194: ok 1065
194: ok 1066
194: ok 1067
194: ok 1068
194: ok 1069
194: ok 1070
194: ok 1071
194: ok 1072
194: ok 1073
194: ok 1074
194: ok 1075
194: ok 1076
194: ok 1077
194: ok 1078
194: ok 1079
194: ok 1080
194: ok 1081
194: ok 1082
194: ok 1083
194: ok 1084
194: ok 1085
194: ok 1086
194: ok 1087
194: ok 1088
194: ok 1089
194: ok 1090
194: ok 1091
194: ok 1092
194: ok 1093
194: ok 1094
194: ok 1095
194: ok 1096
194: ok 1097
194: ok 1098
194: ok 1099
194: ok 1100
194: ok 1101
194: ok 1102
194: ok 1103
194: ok 1104
194: ok 1105
194: ok 1106
194: ok 1107
194: ok 1108
194: ok 1109
194: ok 1110
194: ok 1111
194: ok 1112
194: ok 1113
194: ok 1114
194: ok 1115
194: ok 1116
194: ok 1117
194: ok 1118
194: ok 1119
194: ok 1120
194: ok 1121
194: ok 1122
194: ok 1123
194: ok 1124
194: ok 1125
194: ok 1126
194: ok 1127
194: ok 1128
194: ok 1129
194: ok 1130
194: ok 1131
194: ok 1132
194: ok 1133
194: ok 1134
194: ok 1135
194: ok 1136
194: ok 1137
194: ok 1138
194: ok 1139
194: ok 1140
194: ok 1141
194: ok 1142
194: ok 1143
194: ok 1144
194: ok 1145
194: ok 1146
194: ok 1147
194: ok 1148
194: ok 1149
194: ok 1150
194: ok 1151
194: ok 1152
194: ok 1153
194: ok 1154
194: ok 1155
194: ok 1156
194: ok 1157
194: ok 1158
194: ok 1159
194: ok 1160
194: ok 1161
194: ok 1162
194: ok 1163
194: ok 1164
194: ok 1165
194: ok 1166
194: ok 1167
194: ok 1168
194: ok 1169
194: ok 1170
194: ok 1171
194: ok 1172
194: ok 1173
194: ok 1174
194: ok 1175
194: ok 1176
194: ok 1177
194: ok 1178
194: ok 1179
194: ok 1180
194: ok 1181
194: ok 1182
194: ok 1183
194: ok 1184
194: ok 1185
194: ok 1186
194: ok 1187
194: ok 1188
194: ok 1189
194: ok 1190
194: ok 1191
194: ok 1192
194: ok 1193
194: ok 1194
194: ok 1195
194: ok 1196
194: ok 1197
194: ok 1198
194: ok 1199
194: ok 1200
194: ok 1201
194: ok 1202
194: ok 1203
194: ok 1204
194: ok 1205
194: ok 1206
194: ok 1207
194: ok 1208
194: ok 1209
194: ok 1210
194: ok 1211
194: ok 1212
194: ok 1213
194: ok 1214
194: ok 1215
194: ok 1216
194: ok 1217
194: ok 1218
194: ok 1219
194: ok 1220
194: ok 1221
194: ok 1222
194: ok 1223
194: ok 1224
194: ok 1225
194: ok 1226
194: ok 1227
194: ok 1228
194: ok 1229
194: ok 1230
194: ok 1231
194: ok 1232
194: ok 1233
194: ok 1234
194: ok 1235
194: ok 1236
194: ok 1237
194: ok 1238
194: ok 1239
194: ok 1240
194: ok 1241
194: ok 1242
194: ok 1243
194: ok 1244
194: ok 1245
194: ok 1246
194: ok 1247
194: ok 1248
194: ok 1249
194: ok 1250
194: ok 1251
194: ok 1252
194: ok 1253
194: ok 1254
194: ok 1255
194: ok 1256
194: ok 1257
194: ok 1258
194: ok 1259
194: ok 1260
194: ok 1261
194: ok 1262
194: ok 1263
194: ok 1264
194: ok 1265
194: ok 1266
194: ok 1267
194: ok 1268
194: ok 1269
194: ok 1270
194: ok 1271
194: ok 1272
194: ok 1273
194: ok 1274
194: ok 1275
194: ok 1276
194: ok 1277
194: ok 1278
194: ok 1279
194: ok 1280
194: ok 1281
194: ok 1282
194: ok 1283
194: ok 1284
194: ok 1285
194: ok 1286
194: ok 1287
194: ok 1288
194: ok 1289
194: ok 1290
194: ok 1291
194: ok 1292
194: ok 1293
194: ok 1294
194: ok 1295
194: ok 1296
194: ok 1297
194: ok 1298
194: ok 1299
194: ok 1300
194: ok 1301
194: ok 1302
194: ok 1303
194: ok 1304
194: ok 1305
194: ok 1306
194: ok 1307
194: ok 1308
194: ok 1309
194: ok 1310
194: ok 1311
194: ok 1312
194: ok 1313
194: ok 1314
194: ok 1315
194: ok 1316
194: ok 1317
194: ok 1318
194: ok 1319
194: ok 1320
194: ok 1321
194: ok 1322
194: ok 1323
194: ok 1324
194: ok 1325
194: ok 1326
194: ok 1327
194: ok 1328
194: ok 1329
194: ok 1330
194: ok 1331
194: ok 1332
194: ok 1333
194: ok 1334
194: ok 1335
194: ok 1336
194: ok 1337
194: ok 1338
194: ok 1339
194: ok 1340
194: ok 1341
194: ok 1342
194: ok 1343
194: ok 1344
194: ok 1345
194: ok 1346
194: ok 1347
194: ok 1348
194: ok 1349
194: ok 1350
194: ok 1351
194: ok 1352
194: ok 1353
194: ok 1354
194: ok 1355
194: ok 1356
194: ok 1357
194: ok 1358
194: ok 1359
194: ok 1360
194: ok 1361
194: ok 1362
194: ok 1363
194: ok 1364
194: ok 1365
194: ok 1366
194: ok 1367
194: ok 1368
194: ok 1369
194: ok 1370
194: ok 1371
194: ok 1372
194: ok 1373
194: ok 1374
194: ok 1375
194: ok 1376
194: ok 1377
194: ok 1378
194: ok 1379
194: ok 1380
194: ok 1381
194: ok 1382
194: ok 1383
194: ok 1384
194: ok 1385
194: ok 1386
194: ok 1387
194: ok 1388
194: ok 1389
194: ok 1390
194: ok 1391
194: ok 1392
194: ok 1393
194: ok 1394
194: ok 1395
194: ok 1396
194: ok 1397
194: ok 1398
194: ok 1399
194: ok 1400
194: ok 1401
194: ok 1402
194: ok 1403
194: ok 1404
194: ok 1405
194: ok 1406
194: ok 1407
194: ok 1408
194: ok 1409
194: ok 1410
194: ok 1411
194: ok 1412
194: ok 1413
194: ok 1414
194: ok 1415
194: ok 1416
194: ok 1417
194: ok 1418
194: ok 1419
194: ok 1420
194: ok 1421
194: ok 1422
194: ok 1423
194: ok 1424
194: ok 1425
194: ok 1426
194: ok 1427
194: ok 1428
194: ok 1429
194: ok 1430
194: ok 1431
194: ok 1432
194: ok 1433
194: ok 1434
194: ok 1435
194: ok 1436
194: ok 1437
194: ok 1438
194: ok 1439
194: ok 1440
194: ok 1441
194: ok 1442
194: ok 1443
194: ok 1444
194: ok 1445
194: ok 1446
194: ok 1447
194: ok 1448
194: ok 1449
194: ok 1450
194: ok 1451
194: ok 1452
194: ok 1453
194: ok 1454
194: ok 1455
194: ok 1456
194: ok 1457
194: ok 1458
194: ok 1459
194: ok 1460
194: ok 1461
194: ok 1462
194: ok 1463
194: ok 1464
194: ok 1465
194: ok 1466
194: ok 1467
194: ok 1468
194: ok 1469
194: ok 1470
194: ok 1471
194: ok 1472
194: ok 1473
194: ok 1474
194: ok 1475
194: ok 1476
194: ok 1477
194: ok 1478
194: ok 1479
194: ok 1480
194: ok 1481
194: ok 1482
194: ok 1483
194: ok 1484
194: ok 1485
194: ok 1486
194: ok 1487
194: ok 1488
194: ok 1489
194: ok 1490
194: ok 1491
194: ok 1492
194: ok 1493
194: ok 1494
194: ok 1495
194: ok 1496
194: ok 1497
194: ok 1498
194: ok 1499
194: ok 1500
194: ok 1501
194: ok 1502
194: ok 1503
194: ok 1504
194: ok 1505
194: ok 1506
194: ok 1507
194: ok 1508
194: ok 1509
194: ok 1510
194: ok 1511
194: ok 1512
194: ok 1513
194: ok 1514
194: ok 1515
194: ok 1516
194: ok 1517
194: ok 1518
194: ok 1519
194: ok 1520
194: ok 1521
194: ok 1522
194: ok 1523
194: ok 1524
194: ok 1525
194: ok 1526
194: ok 1527
194: ok 1528
194: ok 1529
194: ok 1530
194: ok 1531
194: ok 1532
194: ok 1533
194: ok 1534
194: ok 1535
194: ok 1536
194: ok 1537
194: ok 1538
194: ok 1539
194: ok 1540
194: ok 1541
194: ok 1542
194: ok 1543
194: ok 1544
194: ok 1545
194: ok 1546
194: ok 1547
194: ok 1548
194: ok 1549
194: ok 1550
194: ok 1551
194: ok 1552
194: ok 1553
194: ok 1554
194: ok 1555
194: ok 1556
194: ok 1557
194: ok 1558
194: ok 1559
194: ok 1560
194: ok 1561
194: ok 1562
194: ok 1563
194: ok 1564
194: ok 1565
194: ok 1566
194: ok 1567
194: ok 1568
194: ok 1569
194: ok 1570
194: ok 1571
194: ok 1572
194: ok 1573
194: ok 1574
194: ok 1575
194: ok 1576
194: ok 1577
194: ok 1578
194: ok 1579
194: ok 1580
194: ok 1581
194: ok 1582
194: ok 1583
194: ok 1584
194: ok 1585
194: ok 1586
194: ok 1587
194: ok 1588
194: ok 1589
194: ok 1590
194: ok 1591
194: ok 1592
194: ok 1593
194: ok 1594
194: ok 1595
194: ok 1596
194: ok 1597
194: ok 1598
194: ok 1599
194: ok 1600
194: ok 1601
194: ok 1602
194: ok 1603
194: ok 1604
194: ok 1605
194: ok 1606
194: ok 1607
194: ok 1608
194: ok 1609
194: ok 1610
194: ok 1611
194: ok 1612
194: ok 1613
194: ok 1614
194: ok 1615
194: ok 1616
194: ok 1617
194: ok 1618
194: ok 1619
194: ok 1620
194: ok 1621
194: ok 1622
194: ok 1623
194: ok 1624
194: ok 1625
194: ok 1626
194: ok 1627
194: ok 1628
194: ok 1629
194: ok 1630
194: ok 1631
194: ok 1632
194: ok 1633
194: ok 1634
194: ok 1635
194: ok 1636
194: ok 1637
194: ok 1638
194: ok 1639
194: ok 1640
194: ok 1641
194: ok 1642
194: ok 1643
194: ok 1644
194: ok 1645
194: ok 1646
194: ok 1647
194: ok 1648
194: ok 1649
194: ok 1650
194: ok 1651
194: ok 1652
194: ok 1653
194: ok 1654
194: ok 1655
194: ok 1656
194: ok 1657
194: ok 1658
194: ok 1659
194: ok 1660
194: ok 1661
194: ok 1662
194: ok 1663
194: ok 1664
194: ok 1665
194: ok 1666
194: ok 1667
194: ok 1668
194: ok 1669
194: ok 1670
194: ok 1671
194: ok 1672
194: ok 1673
194: ok 1674
194: ok 1675
194: ok 1676
194: ok 1677
194: ok 1678
194: ok 1679
194: ok 1680
194: ok 1681
194: ok 1682
194: ok 1683
194: ok 1684
194: ok 1685
194: ok 1686
194: ok 1687
194: ok 1688
194: ok 1689
194: ok 1690
194: ok 1691
194: ok 1692
194: ok 1693
194: ok 1694
194: ok 1695
194: ok 1696
194: ok 1697
194: ok 1698
194: ok 1699
194: ok 1700
194: ok 1701
194: ok 1702
194: ok 1703
194: ok 1704
194: ok 1705
194: ok 1706
194: ok 1707
194: ok 1708
194: ok 1709
194: ok 1710
194: ok 1711
194: ok 1712
194: ok 1713
194: ok 1714
194: ok 1715
194: ok 1716
194: ok 1717
194: ok 1718
194: ok 1719
194: ok 1720
194: ok 1721
194: ok 1722
194: ok 1723
194: ok 1724
194: ok 1725
194: ok 1726
194: ok 1727
194: ok 1728
194: ok 1729
194: ok 1730
194: ok 1731
194: ok 1732
194: ok 1733
194: ok 1734
194: ok 1735
194: ok 1736
194: ok 1737
194: ok 1738
194: ok 1739
194: ok 1740
194: ok 1741
194: ok 1742
194: ok 1743
194: ok 1744
194: ok 1745
194: ok 1746
194: ok 1747
194: ok 1748
194: ok 1749
194: ok 1750
194: ok 1751
194: ok 1752
194: ok 1753
194: ok 1754
194: ok 1755
194: ok 1756
194: ok 1757
194: ok 1758
194: ok 1759
194: ok 1760
194: ok 1761
194: ok 1762
194: ok 1763
194: ok 1764
194: ok 1765
194: ok 1766
194: ok 1767
194: ok 1768
194: ok 1769
194: ok 1770
194: ok 1771
194: ok 1772
194: ok 1773
194: ok 1774
194: ok 1775
194: ok 1776
194: ok 1777
194: ok 1778
194: ok 1779
194: ok 1780
194: ok 1781
194: ok 1782
194: ok 1783
194: ok 1784
194: ok 1785
194: ok 1786
194: ok 1787
194: ok 1788
194: ok 1789
194: ok 1790
194: ok 1791
194: ok 1792
194: ok 1793
194: ok 1794
194: ok 1795
194: ok 1796
194: ok 1797
194: ok 1798
194: ok 1799
194: ok 1800
194: ok 1801
194: ok 1802
194: ok 1803
194: ok 1804
194: ok 1805
194: ok 1806
194: ok 1807
194: ok 1808
194: ok 1809
194: ok 1810
194: ok 1811
194: ok 1812
194: ok 1813
194: ok 1814
194: ok 1815
194: ok 1816
194: ok 1817
194: ok 1818
194: ok 1819
194: ok 1820
194: ok 1821
194: ok 1822
194: ok 1823
194: ok 1824
194: ok 1825
194: ok 1826
194: ok 1827
194: ok 1828
194: ok 1829
194: ok 1830
194: ok 1831
194: ok 1832
194: ok 1833
194: ok 1834
194: ok 1835
194: ok 1836
194: ok 1837
194: ok 1838
194: ok 1839
194: ok 1840
194: ok 1841
194: ok 1842
194: ok 1843
194: ok 1844
194: ok 1845
194: ok 1846
194: ok 1847
194: ok 1848
194: ok 1849
194: ok 1850
194: ok 1851
194: ok 1852
194: ok 1853
194: ok 1854
194: ok 1855
194: ok 1856
194: ok 1857
194: ok 1858
194: ok 1859
194: ok 1860
194: ok 1861
194: ok 1862
194: ok 1863
194: ok 1864
194: ok 1865
194: ok 1866
194: ok 1867
194: ok 1868
194: ok 1869
194: ok 1870
194: ok 1871
194: ok 1872
194: ok 1873
194: ok 1874
194: ok 1875
194: ok 1876
194: ok 1877
194: ok 1878
194: ok 1879
194: ok 1880
194: ok 1881
194: ok 1882
194: ok 1883
194: ok 1884
194: ok 1885
194: ok 1886
194: ok 1887
194: ok 1888
194: ok 1889
194: ok 1890
194: ok 1891
194: ok 1892
194: ok 1893
194: ok 1894
194: ok 1895
194: ok 1896
194: ok 1897
194: ok 1898
194: ok 1899
194: ok 1900
194: ok 1901
194: ok 1902
194: ok 1903
194: ok 1904
194: ok 1905
194: ok 1906
194: ok 1907
194: ok 1908
194: ok 1909
194: ok 1910
194: ok 1911
194: ok 1912
194: ok 1913
194: ok 1914
194: ok 1915
194: ok 1916
194: ok 1917
194: ok 1918
194: ok 1919
194: ok 1920
194: ok 1921
194: ok 1922
194: ok 1923
194: ok 1924
194: ok 1925
194: ok 1926
194: ok 1927
194: ok 1928
194: ok 1929
194: ok 1930
194: ok 1931
194: ok 1932
194: ok 1933
194: ok 1934
194: ok 1935
194: ok 1936
194: ok 1937
194: ok 1938
194: ok 1939
194: ok 1940
194: ok 1941
194: ok 1942
194: ok 1943
194: ok 1944
194: ok 1945
194: ok 1946
194: ok 1947
194: ok 1948
194: ok 1949
194: ok 1950
194: ok 1951
194: ok 1952
194: ok 1953
194: ok 1954
194: ok 1955
194: ok 1956
194: ok 1957
194: ok 1958
194: ok 1959
194: ok 1960
194: ok 1961
194: ok 1962
194: ok 1963
194: ok 1964
194: ok 1965
194: ok 1966
194: ok 1967
194: ok 1968
194: ok 1969
194: ok 1970
194: ok 1971
194: ok 1972
194: ok 1973
194: ok 1974
194: ok 1975
194: ok 1976
194: ok 1977
194: ok 1978
194: ok 1979
194: ok 1980
194: ok 1981
194: ok 1982
194: ok 1983
194: ok 1984
194: ok 1985
194: ok 1986
194: ok 1987
194: ok 1988
194: ok 1989
194: ok 1990
194: ok 1991
194: ok 1992
194: ok 1993
194: ok 1994
194: ok 1995
194: ok 1996
194: ok 1997
194: ok 1998
194: ok 1999
194: ok 2000
194: ok 2001
194: ok 2002
194: ok 2003
194: ok 2004
194: ok 2005
194: ok 2006
194: ok 2007
194: ok 2008
194: ok 2009
194: ok 2010
194: ok 2011
194: ok 2012
194: ok 2013
194: ok 2014
194: ok 2015
194: ok 2016
194: ok 2017
194: ok 2018
194: ok 2019
194: ok 2020
194: ok 2021
194: ok 2022
194: ok 2023
194: ok 2024
194: ok 2025
194: ok 2026
194: ok 2027
194: ok 2028
194: ok 2029
194: ok 2030
194: ok 2031
194: ok 2032
194: ok 2033
194: ok 2034
194: ok 2035
194: ok 2036
194: ok 2037
194: ok 2038
194: ok 2039
194: ok 2040
194: ok 2041
194: ok 2042
194: ok 2043
194: ok 2044
194: ok 2045
194: ok 2046
194: ok 2047
194: ok 2048
194: ok 2049
194: ok 2050
194: ok 2051
194: ok 2052
194: ok 2053
194: ok 2054
194: ok 2055
194: ok 2056
194: ok 2057
194: ok 2058
194: ok 2059
194: ok 2060
194: ok 2061
194: ok 2062
194: ok 2063
194: ok 2064
194: ok 2065
194: ok 2066
194: ok 2067
194: ok 2068
194: ok 2069
194: ok 2070
194: ok 2071
194: ok 2072
194: ok 2073
194: ok 2074
194: ok 2075
194: ok 2076
194: ok 2077
194: ok 2078
194: ok 2079
194: ok 2080
194: ok 2081
194: ok 2082
194: ok 2083
194: ok 2084
194: ok 2085
194: ok 2086
194: ok 2087
194: ok 2088
194: ok 2089
194: ok 2090
194: ok 2091
194: ok 2092
194: ok 2093
194: ok 2094
194: ok 2095
194: ok 2096
194: ok 2097
194: ok 2098
194: ok 2099
194: ok 2100
194: ok 2101
194: ok 2102
194: ok 2103
194: ok 2104
194: ok 2105
194: ok 2106
194: ok 2107
194: ok 2108
194: ok 2109
194: ok 2110
194: ok 2111
194: ok 2112
194: ok 2113
194: ok 2114
194: ok 2115
194: ok 2116
194: ok 2117
194: ok 2118
194: ok 2119
194: ok 2120
194: ok 2121
194: ok 2122
194: ok 2123
194: ok 2124
194: ok 2125
194: ok 2126
194: ok 2127
194: ok 2128
194: ok 2129
194: ok 2130
194: ok 2131
194: ok 2132
194: ok 2133
194: ok 2134
194: ok 2135
194: ok 2136
194: ok 2137
194: ok 2138
194: ok 2139
194: ok 2140
194: ok 2141
194: ok 2142
194: ok 2143
194: ok 2144
194: ok 2145
194: ok 2146
194: ok 2147
194: ok 2148
194: ok 2149
194: ok 2150
194: ok 2151
194: ok 2152
194: ok 2153
194: ok 2154
194: ok 2155
194: ok 2156
194: ok 2157
194: ok 2158
194: ok 2159
194: ok 2160
194: ok 2161
194: ok 2162
194: ok 2163
194: ok 2164
194: ok 2165
194: ok 2166
194: ok 2167
194: ok 2168
194: ok 2169
194: ok 2170
194: ok 2171
194: ok 2172
194: ok 2173
194: ok 2174
194: ok 2175
194: ok 2176
194: ok 2177
194: ok 2178
194: ok 2179
194: ok 2180
194: ok 2181
194: ok 2182
194: ok 2183
194: ok 2184
194: ok 2185
194: ok 2186
194: ok 2187
194: ok 2188
194: ok 2189
194: ok 2190
194: ok 2191
194: ok 2192
194: ok 2193
194: ok 2194
194: ok 2195
194: ok 2196
194: ok 2197
194: ok 2198
194: ok 2199
194: ok 2200
194: ok 2201
194: ok 2202
194: ok 2203
194: ok 2204
194: ok 2205
194: ok 2206
194: ok 2207
194: ok 2208
194: ok 2209
194: ok 2210
194: ok 2211
194: ok 2212
194: ok 2213
194: ok 2214
194: ok 2215
194: ok 2216
194: ok 2217
194: ok 2218
194: ok 2219
194: ok 2220
194: ok 2221
194: ok 2222
194: ok 2223
194: ok 2224
194: ok 2225
194: ok 2226
194: ok 2227
194: ok 2228
194: ok 2229
194: ok 2230
194: ok 2231
194: ok 2232
194: ok 2233
194: ok 2234
194: ok 2235
194: ok 2236
194: ok 2237
194: ok 2238
194: ok 2239
194: ok 2240
194: ok 2241
194: ok 2242
194: ok 2243
194: ok 2244
194: ok 2245
194: ok 2246
194: ok 2247
194: ok 2248
194: ok 2249
194: ok 2250
194: ok 2251
194: ok 2252
194: ok 2253
194: ok 2254
194: ok 2255
194: ok 2256
194: ok 2257
194: ok 2258
194: ok 2259
194: ok 2260
194: ok 2261
194: ok 2262
194: ok 2263
194: ok 2264
194: ok 2265
194: ok 2266
194: ok 2267
194: ok 2268
194: ok 2269
194: ok 2270
194: ok 2271
194: ok 2272
194: ok 2273
194: ok 2274
194: ok 2275
194: ok 2276
194: ok 2277
194: ok 2278
194: ok 2279
194: ok 2280
194: ok 2281
194: ok 2282
194: ok 2283
194: ok 2284
194: ok 2285
194: ok 2286
194: ok 2287
194: ok 2288
194: ok 2289
194: ok 2290
194: ok 2291
194: ok 2292
194: ok 2293
194: ok 2294
194: ok 2295
194: ok 2296
194: ok 2297
194: ok 2298
194: ok 2299
194: ok 2300
194: ok 2301
194: ok 2302
194: ok 2303
194: ok 2304
194: ok 2305
194: ok 2306
194: ok 2307
194: ok 2308
194: ok 2309
194: ok 2310
194: ok 2311
194: ok 2312
194: ok 2313
194: ok 2314
194: ok 2315
194: ok 2316
194: ok 2317
194: ok 2318
194: ok 2319
194: ok 2320
194: ok 2321
194: ok 2322
194: ok 2323
194: ok 2324
194: ok 2325
194: ok 2326
194: ok 2327
194: ok 2328
194: ok 2329
194: ok 2330
194: ok 2331
194: ok 2332
194: ok 2333
194: ok 2334
194: ok 2335
194: ok 2336
194: ok 2337
194: ok 2338
194: ok 2339
194: ok 2340
194: ok 2341
194: ok 2342
194: ok 2343
194: ok 2344
194: ok 2345
194: ok 2346
194: ok 2347
194: ok 2348
194: ok 2349
194: ok 2350
194: ok 2351
194: ok 2352
194: ok 2353
194: ok 2354
194: ok 2355
194: ok 2356
194: ok 2357
194: ok 2358
194: ok 2359
194: ok 2360
194: ok 2361
194: ok 2362
194: ok 2363
194: ok 2364
194: ok 2365
194: ok 2366
194: ok 2367
194: ok 2368
194: ok 2369
194: ok 2370
194: ok 2371
194: ok 2372
194: ok 2373
194: ok 2374
194: ok 2375
194: ok 2376
194: ok 2377
194: ok 2378
194: ok 2379
194: ok 2380
194: ok 2381
194: ok 2382
194: ok 2383
194: ok 2384
194: ok 2385
194: ok 2386
194: ok 2387
194: ok 2388
194: ok 2389
194: ok 2390
194: ok 2391
194: ok 2392
194: ok 2393
194: ok 2394
194: ok 2395
194: ok 2396
194: ok 2397
194: ok 2398
194: ok 2399
194: ok 2400
194: ok 2401
194: ok 2402
194: ok 2403
194: ok 2404
194: ok 2405
194: ok 2406
194: ok 2407
194: ok 2408
194: ok 2409
194: ok 2410
194: ok 2411
194: ok 2412
194: ok 2413
194: ok 2414
194: ok 2415
194: ok 2416
194: ok 2417
194: ok 2418
194: ok 2419
194: ok 2420
194: ok 2421
194: ok 2422
194: ok 2423
194: ok 2424
194: ok 2425
194: ok 2426
194: ok 2427
194: ok 2428
194: ok 2429
194: ok 2430
194: ok 2431
194: ok 2432
194: ok 2433
194: ok 2434
194: ok 2435
194: ok 2436
194: ok 2437
194: ok 2438
194: ok 2439
194: ok 2440
194: ok 2441
194: ok 2442
194: ok 2443
194: ok 2444
194: ok 2445
194: ok 2446
194: ok 2447
194: ok 2448
194: ok 2449
194: ok 2450
194: ok 2451
194: ok 2452
194: ok 2453
194: ok 2454
194: ok 2455
194: ok 2456
194: ok 2457
194: ok 2458
194: ok 2459
194: ok 2460
194: ok 2461
194: ok 2462
194: ok 2463
194: ok 2464
194: ok 2465
194: ok 2466
194: ok 2467
194: ok 2468
194: ok 2469
194: ok 2470
194: ok 2471
194: ok 2472
194: ok 2473
194: ok 2474
194: ok 2475
194: ok 2476
194: ok 2477
194: ok 2478
194: ok 2479
194: ok 2480
194: ok 2481
194: ok 2482
194: ok 2483
194: ok 2484
194: ok 2485
194: ok 2486
194: ok 2487
194: ok 2488
194: ok 2489
194: ok 2490
194: ok 2491
194: ok 2492
194: ok 2493
194: ok 2494
194: ok 2495
194: ok 2496
194: ok 2497
194: ok 2498
194: ok 2499
194: ok 2500
194: ok 2501
194: ok 2502
194: ok 2503
194: ok 2504
194: ok 2505
194: ok 2506
194: ok 2507
194: ok 2508
194: ok 2509
194: ok 2510
194: ok 2511
194: ok 2512
194: ok 2513
194: ok 2514
194: ok 2515
194: ok 2516
194: ok 2517
194: ok 2518
194: ok 2519
194: ok 2520
194: ok 2521
194: ok 2522
194: ok 2523
194: ok 2524
194: ok 2525
194: ok 2526
194: ok 2527
194: ok 2528
194: ok 2529
194: ok 2530
194: ok 2531
194: ok 2532
194: ok 2533
194: ok 2534
194: ok 2535
194: ok 2536
194: ok 2537
194: ok 2538
194: ok 2539
194: ok 2540
194: ok 2541
194: ok 2542
194: ok 2543
194: ok 2544
194: ok 2545
194: ok 2546
194: ok 2547
194: ok 2548
194: ok 2549
194: ok 2550
194: ok 2551
194: ok 2552
194: ok 2553
194: ok 2554
194: ok 2555
194: ok 2556
194: ok 2557
194: ok 2558
194: ok 2559
194: ok 2560
194: ok 2561
194: ok 2562
194: ok 2563
194: ok 2564
194: ok 2565
194: ok 2566
194: ok 2567
194: ok 2568
194: ok 2569
194: ok 2570
194: ok 2571
194: ok 2572
194: ok 2573
194: ok 2574
194: ok 2575
194: ok 2576
194: ok 2577
194: ok 2578
194: ok 2579
194: ok 2580
194: ok 2581
194: ok 2582
194: ok 2583
194: ok 2584
194: ok 2585
194: ok 2586
194: ok 2587
194: ok 2588
194: ok 2589
194: ok 2590
194: ok 2591
194: ok 2592
194: ok 2593
194: ok 2594
194: ok 2595
194: ok 2596
194: ok 2597
194: ok 2598
194: ok 2599
194: ok 2600
194: ok 2601
194: ok 2602
194: ok 2603
194: ok 2604
194: ok 2605
194: ok 2606
194: ok 2607
194: ok 2608
194: ok 2609
194: ok 2610
194: ok 2611
194: ok 2612
194: ok 2613
194: ok 2614
194: ok 2615
194: ok 2616
194: ok 2617
194: ok 2618
194: ok 2619
194: ok 2620
194: ok 2621
194: ok 2622
194: ok 2623
194: ok 2624
194: ok 2625
194: ok 2626
194: ok 2627
194: ok 2628
194: ok 2629
194: ok 2630
194: ok 2631
194: ok 2632
194: ok 2633
194: ok 2634
194: ok 2635
194: ok 2636
194: ok 2637
194: ok 2638
194: ok 2639
194: ok 2640
194: ok 2641
194: ok 2642
194: ok 2643
194: ok 2644
194: ok 2645
194: ok 2646
194: ok 2647
194: ok 2648
194: ok 2649
194: ok 2650
194: ok 2651
194: ok 2652
194: ok 2653
194: ok 2654
194: ok 2655
194: ok 2656
194: ok 2657
194: ok 2658
194: ok 2659
194: ok 2660
194: ok 2661
194: ok 2662
194: ok 2663
194: ok 2664
194: ok 2665
194: ok 2666
194: ok 2667
194: ok 2668
194: ok 2669
194: ok 2670
194: ok 2671
194: ok 2672
194: ok 2673
194: ok 2674
194: ok 2675
194: ok 2676
194: ok 2677
194: ok 2678
194: ok 2679
194: ok 2680
194: ok 2681
194: ok 2682
194: ok 2683
194: ok 2684
194: ok 2685
194: ok 2686
194: ok 2687
194: ok 2688
194: ok 2689
194: ok 2690
194: ok 2691
194: ok 2692
194: ok 2693
194: ok 2694
194: ok 2695
194: ok 2696
194: ok 2697
194: ok 2698
194: ok 2699
194: ok 2700
194: ok 2701
194: ok 2702
194: ok 2703
194: ok 2704
194: ok 2705
194: ok 2706
194: ok 2707
194: ok 2708
194: ok 2709
194: ok 2710
194: ok 2711
194: ok 2712
194: ok 2713
194: ok 2714
194: ok 2715
194: ok 2716
194: ok 2717
194: ok 2718
194: ok 2719
194: ok 2720
194: ok 2721
194: ok 2722
194: ok 2723
194: ok 2724
194: ok 2725
194: ok 2726
194: ok 2727
194: ok 2728
194: ok 2729
194: ok 2730
194: ok 2731
194: ok 2732
194: ok 2733
194: ok 2734
194: ok 2735
194: ok 2736
194: ok 2737
194: ok 2738
194: ok 2739
194: ok 2740
194: ok 2741
194: ok 2742
194: ok 2743
194: ok 2744
194: ok 2745
194: ok 2746
194: ok 2747
194: ok 2748
194: ok 2749
194: ok 2750
194: ok 2751
194: ok 2752
194: ok 2753
194: ok 2754
194: ok 2755
194: ok 2756
194: ok 2757
194: ok 2758
194: ok 2759
194: ok 2760
194: ok 2761
194: ok 2762
194: ok 2763
194: ok 2764
194: ok 2765
194: ok 2766
194: ok 2767
194: ok 2768
194: ok 2769
194: ok 2770
194: ok 2771
194: ok 2772
194: ok 2773
194: ok 2774
194: ok 2775
194: ok 2776
194: ok 2777
194: ok 2778
194: ok 2779
194: ok 2780
194: ok 2781
194: ok 2782
194: ok 2783
194: ok 2784
194: ok 2785
194: ok 2786
194: ok 2787
194: ok 2788
194: ok 2789
194: ok 2790
194: ok 2791
194: ok 2792
194: ok 2793
194: ok 2794
194: ok 2795
194: ok 2796
194: ok 2797
194: ok 2798
194: ok 2799
194: ok 2800
194: ok 2801
194: ok 2802
194: ok 2803
194: ok 2804
194: ok 2805
194: ok 2806
194: ok 2807
194: ok 2808
194: ok 2809
194: ok 2810
194: ok 2811
194: ok 2812
194: ok 2813
194: ok 2814
194: ok 2815
194: ok 2816
194: ok 2817
194: ok 2818
194: ok 2819
194: ok 2820
194: ok 2821
194: ok 2822
194: ok 2823
194: ok 2824
194: ok 2825
194: ok 2826
194: ok 2827
194: ok 2828
194: ok 2829
194: ok 2830
194: ok 2831
194: ok 2832
194: ok 2833
194: ok 2834
194: ok 2835
194: ok 2836
194: ok 2837
194: ok 2838
194: ok 2839
194: ok 2840
194: ok 2841
194: ok 2842
194: ok 2843
194: ok 2844
194: ok 2845
194: ok 2846
194: ok 2847
194: ok 2848
194: ok 2849
194: ok 2850
194: ok 2851
194: ok 2852
194: ok 2853
194: ok 2854
194: ok 2855
194: ok 2856
194: ok 2857
194: ok 2858
194: ok 2859
194: ok 2860
194: ok 2861
194: ok 2862
194: ok 2863
194: ok 2864
194: ok 2865
194: ok 2866
194: ok 2867
194: ok 2868
194: ok 2869
194: ok 2870
194: ok 2871
194: ok 2872
194: ok 2873
194: ok 2874
194: ok 2875
194: ok 2876
194: ok 2877
194: ok 2878
194: ok 2879
194: ok 2880
194: ok 2881
194: ok 2882
194: ok 2883
194: ok 2884
194: ok 2885
194: ok 2886
194: ok 2887
194: ok 2888
194: ok 2889
194: ok 2890
194: ok 2891
194: ok 2892
194: ok 2893
194: ok 2894
194: ok 2895
194: ok 2896
194: ok 2897
194: ok 2898
194: ok 2899
194: ok 2900
194: ok 2901
194: ok 2902
194: ok 2903
194: ok 2904
194: ok 2905
194: ok 2906
194: ok 2907
194: ok 2908
194: ok 2909
194: ok 2910
194: ok 2911
194: ok 2912
194: ok 2913
194: ok 2914
194: ok 2915
194: ok 2916
194: ok 2917
194: ok 2918
194: ok 2919
194: ok 2920
194: ok 2921
194: ok 2922
194: ok 2923
194: ok 2924
194: ok 2925
194: ok 2926
194: ok 2927
194: ok 2928
194: ok 2929
194: ok 2930
194: ok 2931
194: ok 2932
194: ok 2933
194: ok 2934
194: ok 2935
194: ok 2936
194: ok 2937
194: ok 2938
194: ok 2939
194: ok 2940
194: ok 2941
194: ok 2942
194: ok 2943
194: ok 2944
194: ok 2945
194: ok 2946
194: ok 2947
194: ok 2948
194: ok 2949
194: ok 2950
194: ok 2951
194: ok 2952
194: ok 2953
194: ok 2954
194: ok 2955
194: ok 2956
194: ok 2957
194: ok 2958
194: ok 2959
194: ok 2960
194: ok 2961
194: ok 2962
194: ok 2963
194: ok 2964
194: ok 2965
194: ok 2966
194: ok 2967
194: ok 2968
194: ok 2969
194: ok 2970
194: ok 2971
194: ok 2972
194: ok 2973
194: ok 2974
194: ok 2975
194: ok 2976
194: ok 2977
194: ok 2978
194: ok 2979
194: ok 2980
194: ok 2981
194: ok 2982
194: ok 2983
194: ok 2984
194: ok 2985
194: ok 2986
194: ok 2987
194: ok 2988
194: ok 2989
194: ok 2990
194: ok 2991
194: ok 2992
194: ok 2993
194: ok 2994
194: ok 2995
194: ok 2996
194: ok 2997
194: ok 2998
194: ok 2999
194: ok 3000
194: ok 3001
194: ok 3002
194: ok 3003
194: ok 3004
194: ok 3005
194: ok 3006
194: ok 3007
194: ok 3008
194: ok 3009
194: ok 3010
194: ok 3011
194: ok 3012
194: ok 3013
194: ok 3014
194: ok 3015
194: ok 3016
194: ok 3017
194: ok 3018
194: ok 3019
194: ok 3020
194: ok 3021
194: ok 3022
194: ok 3023
194: ok 3024
194: ok 3025
194: ok 3026
194: ok 3027
194: ok 3028
194: ok 3029
194: ok 3030
194: ok 3031
194: ok 3032
194: ok 3033
194: ok 3034
194: ok 3035
194: ok 3036
194: ok 3037
194: ok 3038
194: ok 3039
194: ok 3040
194: ok 3041
194: ok 3042
194: ok 3043
194: ok 3044
194: ok 3045
194: ok 3046
194: ok 3047
194: ok 3048
194: ok 3049
194: ok 3050
194: ok 3051
194: ok 3052
194: ok 3053
194: ok 3054
194: ok 3055
194: ok 3056
194: ok 3057
194: ok 3058
194: ok 3059
194: ok 3060
194: ok 3061
194: ok 3062
194: ok 3063
194: ok 3064
194: ok 3065
194: ok 3066
194: ok 3067
194: ok 3068
194: ok 3069
194: ok 3070
194: ok 3071
194: ok 3072
194: ok 3073
194: ok 3074
194: ok 3075
194: ok 3076
194: ok 3077
194: ok 3078
194: ok 3079
194: ok 3080
194: ok 3081
194: ok 3082
194: ok 3083
194: ok 3084
194: ok 3085
194: ok 3086
194: ok 3087
194: ok 3088
194: ok 3089
194: ok 3090
194: ok 3091
194: ok 3092
194: ok 3093
194: ok 3094
194: ok 3095
194: ok 3096
194: ok 3097
194: ok 3098
194: ok 3099
194: ok 3100
194: ok 3101
194: ok 3102
194: ok 3103
194: ok 3104
194: ok 3105
194: ok 3106
194: ok 3107
194: ok 3108
194: ok 3109
194: ok 3110
194: ok 3111
194: ok 3112
194: ok 3113
194: ok 3114
194: ok 3115
194: ok 3116
194: ok 3117
194: ok 3118
194: ok 3119
194: ok 3120
194: ok 3121
194: ok 3122
194: ok 3123
194: ok 3124
194: ok 3125
194: ok 3126
194: ok 3127
194: ok 3128
194: ok 3129
194: ok 3130
194: ok 3131
194: ok 3132
194: ok 3133
194: ok 3134
194: ok 3135
194: ok 3136
194: ok 3137
194: ok 3138
194: ok 3139
194: ok 3140
194: ok 3141
194: ok 3142
194: ok 3143
194: ok 3144
194: ok 3145
194: ok 3146
194: ok 3147
194: ok 3148
194: ok 3149
194: ok 3150
194: ok 3151
194: ok 3152
194: ok 3153
194: ok 3154
194: ok 3155
194: ok 3156
194: ok 3157
194: ok 3158
194: ok 3159
194: ok 3160
194: ok 3161
194: ok 3162
194: ok 3163
194: ok 3164
194: ok 3165
194: ok 3166
194: ok 3167
194: ok 3168
194: ok 3169
194: ok 3170
194: ok 3171
194: ok 3172
194: ok 3173
194: ok 3174
194: ok 3175
194: ok 3176
194: ok 3177
194: ok 3178
194: ok 3179
194: ok 3180
194: ok 3181
194: ok 3182
194: ok 3183
194: ok 3184
194: ok 3185
194: ok 3186
194: ok 3187
194: ok 3188
194: ok 3189
194: ok 3190
194: ok 3191
194: ok 3192
194: ok 3193
194: ok 3194
194: ok 3195
194: ok 3196
194: ok 3197
194: ok 3198
194: ok 3199
194: ok 3200
194: ok 3201
194: ok 3202
194: ok 3203
194: ok 3204
194: ok 3205
194: ok 3206
194: ok 3207
194: ok 3208
194: ok 3209
194: ok 3210
194: ok 3211
194: ok 3212
194: ok 3213
194: ok 3214
194: ok 3215
194: ok 3216
194: ok 3217
194: ok 3218
194: ok 3219
194: ok 3220
194: ok 3221
194: ok 3222
194: ok 3223
194: ok 3224
194: ok 3225
194: ok 3226
194: ok 3227
194: ok 3228
194: ok 3229
194: ok 3230
194: ok 3231
194: ok 3232
194: ok 3233
194: ok 3234
194: ok 3235
194: ok 3236
194: ok 3237
194: ok 3238
194: ok 3239
194: ok 3240
194: ok 3241
194: ok 3242
194: ok 3243
194: ok 3244
194: ok 3245
194: ok 3246
194: ok 3247
194: ok 3248
194: ok 3249
194: ok 3250
194: ok 3251
194: ok 3252
194: ok 3253
194: ok 3254
194: ok 3255
194: ok 3256
194: ok 3257
194: ok 3258
194: ok 3259
194: ok 3260
194: ok 3261
194: ok 3262
194: ok 3263
194: ok 3264
194: ok 3265
194: ok 3266
194: ok 3267
194: ok 3268
194: ok 3269
194: ok 3270
194: ok 3271
194: ok 3272
194: ok 3273
194: ok 3274
194: ok 3275
194: ok 3276
194: ok 3277
194: ok 3278
194: ok 3279
194: ok 3280
194: ok 3281
194: ok 3282
194: ok 3283
194: ok 3284
194: ok 3285
194: ok 3286
194: ok 3287
194: ok 3288
194: ok 3289
194: ok 3290
194: ok 3291
194: ok 3292
194: ok 3293
194: ok 3294
194: ok 3295
194: ok 3296
194: ok 3297
194: ok 3298
194: ok 3299
194: ok 3300
194: ok 3301
194: ok 3302
194: ok 3303
194: ok 3304
194: ok 3305
194: ok 3306
194: ok 3307
194: ok 3308
194: ok 3309
194: ok 3310
194: ok 3311
194: ok 3312
194: ok 3313
194: ok 3314
194: ok 3315
194: ok 3316
194: ok 3317
194: ok 3318
194: ok 3319
194: ok 3320
194: ok 3321
194: ok 3322
194: ok 3323
194: ok 3324
194: ok 3325
194: ok 3326
194: ok 3327
194: ok 3328
194: ok 3329
194: ok 3330
194: ok 3331
194: ok 3332
194: ok 3333
194: ok 3334
194: ok 3335
194: ok 3336
194: ok 3337
194: ok 3338
194: ok 3339
194: ok 3340
194: ok 3341
194: ok 3342
194: ok 3343
194: ok 3344
194: ok 3345
194: ok 3346
194: ok 3347
194: ok 3348
194: ok 3349
194: ok 3350
194: ok 3351
194: ok 3352
194: ok 3353
194: ok 3354
194: ok 3355
194: ok 3356
194: ok 3357
194: ok 3358
194: ok 3359
194: ok 3360
194: ok 3361
194: ok 3362
194: ok 3363
194: ok 3364
194: ok 3365
194: ok 3366
194: ok 3367
194: ok 3368
194: ok 3369
194: ok 3370
194: ok 3371
194: ok 3372
194: ok 3373
194: ok 3374
194: ok 3375
194: ok 3376
194: ok 3377
194: ok 3378
194: ok 3379
194: ok 3380
194: ok 3381
194: ok 3382
194: ok 3383
194: ok 3384
194: ok 3385
194: ok 3386
194: ok 3387
194: ok 3388
194: ok 3389
194: ok 3390
194: ok 3391
194: ok 3392
194: ok 3393
194: ok 3394
194: ok 3395
194: ok 3396
194: ok 3397
194: ok 3398
194: ok 3399
194: ok 3400
194: ok 3401
194: ok 3402
194: ok 3403
194: ok 3404
194: ok 3405
194: ok 3406
194: ok 3407
194: ok 3408
194: ok 3409
194: ok 3410
194: ok 3411
194: ok 3412
194: ok 3413
194: ok 3414
194: ok 3415
194: ok 3416
194: ok 3417
194: ok 3418
194: ok 3419
194: ok 3420
194: ok 3421
194: ok 3422
194: ok 3423
194: ok 3424
194: ok 3425
194: ok 3426
194: ok 3427
194: ok 3428
194: ok 3429
194: ok 3430
194: ok 3431
194: ok 3432
194: ok 3433
194: ok 3434
194: ok 3435
194: ok 3436
194: ok 3437
194: ok 3438
194: ok 3439
194: ok 3440
194: ok 3441
194: ok 3442
194: ok 3443
194: ok 3444
194: ok 3445
194: ok 3446
194: ok 3447
194: ok 3448
194: ok 3449
194: ok 3450
194: ok 3451
194: ok 3452
194: ok 3453
194: ok 3454
194: ok 3455
194: ok 3456
194: ok 3457
194: ok 3458
194: ok 3459
194: ok 3460
194: ok 3461
194: ok 3462
194: ok 3463
194: ok 3464
194: ok 3465
194: ok 3466
194: ok 3467
194: ok 3468
194: ok 3469
194: ok 3470
194: ok 3471
194: ok 3472
194: ok 3473
194: ok 3474
194: ok 3475
194: ok 3476
194: ok 3477
194: ok 3478
194: ok 3479
194: ok 3480
194: ok 3481
194: ok 3482
194: ok 3483
194: ok 3484
194: ok 3485
194: ok 3486
194: ok 3487
194: ok 3488
194: ok 3489
194: ok 3490
194: ok 3491
194: ok 3492
194: ok 3493
194: ok 3494
194: ok 3495
194: ok 3496
194: ok 3497
194: ok 3498
194: ok 3499
194: ok 3500
194: ok 3501
194: ok 3502
194: ok 3503
194: ok 3504
194: ok 3505
194: ok 3506
194: ok 3507
194: ok 3508
194: ok 3509
194: ok 3510
194: ok 3511
194: ok 3512
194: ok 3513
194: ok 3514
194: ok 3515
194: ok 3516
194: ok 3517
194: ok 3518
194: ok 3519
194: ok 3520
194: ok 3521
194: ok 3522
194: ok 3523
194: ok 3524
194: ok 3525
194: ok 3526
194: ok 3527
194: ok 3528
194: ok 3529
194: ok 3530
194: ok 3531
194: ok 3532
194: ok 3533
194: ok 3534
194: ok 3535
194: ok 3536
194: ok 3537
194: ok 3538
194: ok 3539
194: ok 3540
194: ok 3541
194: ok 3542
194: ok 3543
194: ok 3544
194: ok 3545
194: ok 3546
194: ok 3547
194: ok 3548
194: ok 3549
194: ok 3550
194: ok 3551
194: ok 3552
194: ok 3553
194: ok 3554
194: ok 3555
194: ok 3556
194: ok 3557
194: ok 3558
194: ok 3559
194: ok 3560
194: ok 3561
194: ok 3562
194: ok 3563
194: ok 3564
194: ok 3565
194: ok 3566
194: ok 3567
194: ok 3568
194: ok 3569
194: ok 3570
194: ok 3571
194: ok 3572
194: ok 3573
194: ok 3574
194: ok 3575
194: ok 3576
194: ok 3577
194: ok 3578
194: ok 3579
194: ok 3580
194: ok 3581
194: ok 3582
194: ok 3583
194: ok 3584
194: ok 3585
194: ok 3586
194: ok 3587
194: ok 3588
194: ok 3589
194: ok 3590
194: ok 3591
194: ok 3592
194: ok 3593
194: ok 3594
194: ok 3595
194: ok 3596
194: ok 3597
194: ok 3598
194: ok 3599
194: ok 3600
194: ok 3601
194: ok 3602
194: ok 3603
194: ok 3604
194: ok 3605
194: ok 3606
194: ok 3607
194: ok 3608
194: ok 3609
194: ok 3610
194: ok 3611
194: ok 3612
194: ok 3613
194: ok 3614
194: ok 3615
194: ok 3616
194: ok 3617
194: ok 3618
194: ok 3619
194: ok 3620
194: ok 3621
194: ok 3622
194: ok 3623
194: ok 3624
194: ok 3625
194: ok 3626
194: ok 3627
194: ok 3628
194: ok 3629
194: ok 3630
194: ok 3631
194: ok 3632
194: ok 3633
194: ok 3634
194: ok 3635
194: ok 3636
194: ok 3637
194: ok 3638
194: ok 3639
194: ok 3640
194: ok 3641
194: ok 3642
194: ok 3643
194: ok 3644
194: ok 3645
194: ok 3646
194: ok 3647
194: ok 3648
194: ok 3649
194: ok 3650
194: ok 3651
194: ok 3652
194: ok 3653
194: ok 3654
194: ok 3655
194: ok 3656
194: ok 3657
194: ok 3658
194: ok 3659
194: ok 3660
194: ok 3661
194: ok 3662
194: ok 3663
194: ok 3664
194: ok 3665
194: ok 3666
194: ok 3667
194: ok 3668
194: ok 3669
194: ok 3670
194: ok 3671
194: ok 3672
194: ok 3673
194: ok 3674
194: ok 3675
194: ok 3676
194: ok 3677
194: ok 3678
194: ok 3679
194: ok 3680
194: ok 3681
194: ok 3682
194: ok 3683
194: ok 3684
194: ok 3685
194: ok 3686
194: ok 3687
194: ok 3688
194: ok 3689
194: ok 3690
194: ok 3691
194: ok 3692
194: ok 3693
194: ok 3694
194: ok 3695
194: ok 3696
194: ok 3697
194: ok 3698
194: ok 3699
194: ok 3700
194: ok 3701
194: ok 3702
194: ok 3703
194: ok 3704
194: ok 3705
194: ok 3706
194: ok 3707
194: ok 3708
194: ok 3709
194: ok 3710
194: ok 3711
194: ok 3712
194: ok 3713
194: ok 3714
194: ok 3715
194: ok 3716
194: ok 3717
194: ok 3718
194: ok 3719
194: ok 3720
194: ok 3721
194: ok 3722
194: ok 3723
194: ok 3724
194: ok 3725
194: ok 3726
194: ok 3727
194: ok 3728
194: ok 3729
194: ok 3730
194: ok 3731
194: ok 3732
194: ok 3733
194: ok 3734
194: ok 3735
194: ok 3736
194: ok 3737
194: ok 3738
194: ok 3739
194: ok 3740
194: ok 3741
194: ok 3742
194: ok 3743
194: ok 3744
194: ok 3745
194: ok 3746
194: ok 3747
194: ok 3748
194: ok 3749
194: ok 3750
194: ok 3751
194: ok 3752
194: ok 3753
194: ok 3754
194: ok 3755
194: ok 3756
194: ok 3757
194: ok 3758
194: ok 3759
194: ok 3760
194: ok 3761
194: ok 3762
194: ok 3763
194: ok 3764
194: ok 3765
194: ok 3766
194: ok 3767
194: ok 3768
194: ok 3769
194: ok 3770
194: ok 3771
194: ok 3772
194: ok 3773
194: ok 3774
194: ok 3775
194: ok 3776
194: ok 3777
194: ok 3778
194: ok 3779
194: ok 3780
194: ok 3781
194: ok 3782
194: ok 3783
194: ok 3784
194: ok 3785
194: ok 3786
194: ok 3787
194: ok 3788
194: ok 3789
194: ok 3790
194: ok 3791
194: ok 3792
194: ok 3793
194: ok 3794
194: ok 3795
194: ok 3796
194: ok 3797
194: ok 3798
194: ok 3799
194: ok 3800
194: ok 3801
194: ok 3802
194: ok 3803
194: ok 3804
194: ok 3805
194: ok 3806
194: ok 3807
194: ok 3808
194: ok 3809
194: ok 3810
194: ok 3811
194: ok 3812
194: ok 3813
194: ok 3814
194: ok 3815
194: ok 3816
194: ok 3817
194: ok 3818
194: ok 3819
194: ok 3820
194: ok 3821
194: ok 3822
194: ok 3823
194: ok 3824
194: ok 3825
194: ok 3826
194: ok 3827
194: ok 3828
194: ok 3829
194: ok 3830
194: ok 3831
194: ok 3832
194: ok 3833
194: ok 3834
194: ok 3835
194: ok 3836
194: ok 3837
194: ok 3838
194: ok 3839
194: ok 3840
194: ok 3841
194: ok 3842
194: ok 3843
194: ok 3844
194: ok 3845
194: ok 3846
194: ok 3847
194: ok 3848
194: ok 3849
194: ok 3850
194: ok 3851
194: ok 3852
194: ok 3853
194: ok 3854
194: ok 3855
194: ok 3856
194: ok 3857
194: ok 3858
194: ok 3859
194: ok 3860
194: ok 3861
194: ok 3862
194: ok 3863
194: ok 3864
194: ok 3865
194: ok 3866
194: ok 3867
194: ok 3868
194: ok 3869
194: ok 3870
194: ok 3871
194: ok 3872
194: ok 3873
194: ok 3874
194: ok 3875
194: ok 3876
194: ok 3877
194: ok 3878
194: ok 3879
194: ok 3880
194: ok 3881
194: ok 3882
194: ok 3883
194: ok 3884
194: ok 3885
194: ok 3886
194: ok 3887
194: ok 3888
194: ok 3889
194: ok 3890
194: ok 3891
194: ok 3892
194: ok 3893
194: ok 3894
194: ok 3895
194: ok 3896
194: ok 3897
194: ok 3898
194: ok 3899
194: ok 3900
194: ok 3901
194: ok 3902
194: ok 3903
194: ok 3904
194: ok 3905
194: ok 3906
194: ok 3907
194: ok 3908
194: ok 3909
194: ok 3910
194: ok 3911
194: ok 3912
194: ok 3913
194: ok 3914
194: ok 3915
194: ok 3916
194: ok 3917
194: ok 3918
194: ok 3919
194: ok 3920
194: ok 3921
194: ok 3922
194: ok 3923
194: ok 3924
194: ok 3925
194: ok 3926
194: ok 3927
194: ok 3928
194: ok 3929
194: ok 3930
194: ok 3931
194: ok 3932
194: ok 3933
194: ok 3934
194: ok 3935
194: ok 3936
194: ok 3937
194: ok 3938
194: ok 3939
194: ok 3940
194: ok 3941
194: ok 3942
194: ok 3943
194: ok 3944
194: ok 3945
194: ok 3946
194: ok 3947
194: ok 3948
194: ok 3949
194: ok 3950
194: ok 3951
194: ok 3952
194: ok 3953
194: ok 3954
194: ok 3955
194: ok 3956
194: ok 3957
194: ok 3958
194: ok 3959
194: ok 3960
194: ok 3961
194: ok 3962
194: ok 3963
194: ok 3964
194: ok 3965
194: ok 3966
194: ok 3967
194: ok 3968
194: ok 3969
194: ok 3970
194: ok 3971
194: ok 3972
194: ok 3973
194: ok 3974
194: ok 3975
194: ok 3976
194: ok 3977
194: ok 3978
194: ok 3979
194: ok 3980
194: ok 3981
194: ok 3982
194: ok 3983
194: ok 3984
194: ok 3985
194: ok 3986
194: ok 3987
194: ok 3988
194: ok 3989
194: ok 3990
194: ok 3991
194: ok 3992
194: ok 3993
194: ok 3994
194: ok 3995
194: ok 3996
194: ok 3997
194: ok 3998
194: ok 3999
194: ok 4000
194: ok 4001
194: ok 4002
194: ok 4003
194: ok 4004
194: ok 4005
194: ok 4006
194: ok 4007
194: ok 4008
194: ok 4009
194: ok 4010
194: ok 4011
194: ok 4012
194: ok 4013
194: ok 4014
194: ok 4015
194: ok 4016
194: ok 4017
194: ok 4018
194: ok 4019
194: ok 4020
194: ok 4021
194: ok 4022
194: ok 4023
194: ok 4024
194: ok 4025
194: ok 4026
194: ok 4027
194: ok 4028
194: ok 4029
194: ok 4030
194: ok 4031
194: ok 4032
194: ok 4033
194: ok 4034
194: ok 4035
194: ok 4036
194: ok 4037
194: ok 4038
194: ok 4039
194: ok 4040
194: ok 4041
194: ok 4042
194: ok 4043
194: ok 4044
194: ok 4045
194: ok 4046
194: ok 4047
194: ok 4048
194: ok 4049
194: ok 4050
194: ok 4051
194: ok 4052
194: ok 4053
194: ok 4054
194: ok 4055
194: ok 4056
194: ok 4057
194: ok 4058
194: ok 4059
194: ok 4060
194: ok 4061
194: ok 4062
194: ok 4063
194: ok 4064
194: ok 4065
194: ok 4066
194: ok 4067
194: ok 4068
194: ok 4069
194: ok 4070
194: ok 4071
194: ok 4072
194: ok 4073
194: ok 4074
194: ok 4075
194: ok 4076
194: ok 4077
194: ok 4078
194: ok 4079
194: ok 4080
194: ok 4081
194: ok 4082
194: ok 4083
194: ok 4084
194: ok 4085
194: ok 4086
194: ok 4087
194: ok 4088
194: ok 4089
194: ok 4090
194: ok 4091
194: ok 4092
194: ok 4093
194: ok 4094
194: ok 4095
194: ok 4096
194: ok 4097
194: ok 4098
194: ok 4099
194: ok 4100
194: ok 4101
194: ok 4102
194: ok 4103
194: ok 4104
194: ok 4105
194: ok 4106
194: ok 4107
194: ok 4108
194: ok 4109
194: ok 4110
194: ok 4111
194: ok 4112
194: ok 4113
194: ok 4114
194: ok 4115
194: ok 4116
194: ok 4117
194: ok 4118
194: ok 4119
194: ok 4120
194: ok 4121
194: ok 4122
194: ok 4123
194: ok 4124
194: ok 4125
194: ok 4126
194: ok 4127
194: ok 4128
194: ok 4129
194: ok 4130
194: ok 4131
194: ok 4132
194: ok 4133
194: ok 4134
194: ok 4135
194: ok 4136
194: ok 4137
194: ok 4138
194: ok 4139
194: ok 4140
194: ok 4141
194: ok 4142
194: ok 4143
194: ok 4144
194: ok 4145
194: ok 4146
194: ok 4147
194: ok 4148
194: ok 4149
194: ok 4150
194: ok 4151
194: ok 4152
194: ok 4153
194: ok 4154
194: ok 4155
194: ok 4156
194: ok 4157
194: ok 4158
194: ok 4159
194: ok 4160
194: ok 4161
194: ok 4162
194: ok 4163
194: ok 4164
194: ok 4165
194: ok 4166
194: ok 4167
194: ok 4168
194: ok 4169
194: ok 4170
194: ok 4171
194: ok 4172
194: ok 4173
194: ok 4174
194: ok 4175
194: ok 4176
194: ok 4177
194: ok 4178
194: ok 4179
194: ok 4180
194: ok 4181
194: ok 4182
194: ok 4183
194: ok 4184
194: ok 4185
194: ok 4186
194: ok 4187
194: ok 4188
194: ok 4189
194: ok 4190
194: ok 4191
194: ok 4192
194: ok 4193
194: ok 4194
194: ok 4195
194: ok 4196
194: ok 4197
194: ok 4198
194: ok 4199
194: ok 4200
194: ok 4201
194: ok 4202
194: ok 4203
194: ok 4204
194: ok 4205
194: ok 4206
194: ok 4207
194: ok 4208
194: ok 4209
194: ok 4210
194: ok 4211
194: ok 4212
194: ok 4213
194: ok 4214
194: ok 4215
194: ok 4216
194: ok 4217
194: ok 4218
194: ok 4219
194: ok 4220
194: ok 4221
194: ok 4222
194: ok 4223
194: ok 4224
194: ok 4225
194: ok 4226
194: ok 4227
194: ok 4228
194: ok 4229
194: ok 4230
194: ok 4231
194: ok 4232
194: ok 4233
194: ok 4234
194: ok 4235
194: ok 4236
194: ok 4237
194: ok 4238
194: ok 4239
194: ok 4240
194: ok 4241
194: ok 4242
194: ok 4243
194: ok 4244
194: ok 4245
194: ok 4246
194: ok 4247
194: ok 4248
194: ok 4249
194: ok 4250
194: ok 4251
194: ok 4252
194: ok 4253
194: ok 4254
194: ok 4255
194: ok 4256
194: ok 4257
194: ok 4258
194: ok 4259
194: ok 4260
194: ok 4261
194: ok 4262
194: ok 4263
194: ok 4264
194: ok 4265
194: ok 4266
194: ok 4267
194: ok 4268
194: ok 4269
194: ok 4270
194: ok 4271
194: ok 4272
194: ok 4273
194: ok 4274
194: ok 4275
194: ok 4276
194: ok 4277
194: ok 4278
194: ok 4279
194: ok 4280
194: ok 4281
194: ok 4282
194: ok 4283
194: ok 4284
194: ok 4285
194: ok 4286
194: ok 4287
194: ok 4288
194: ok 4289
194: ok 4290
194: ok 4291
194: ok 4292
194: ok 4293
194: ok 4294
194: ok 4295
194: ok 4296
194: ok 4297
194: ok 4298
194: ok 4299
194: ok 4300
194: ok 4301
194: ok 4302
194: ok 4303
194: ok 4304
194: ok 4305
194: ok 4306
194: ok 4307
194: ok 4308
194: ok 4309
194: ok 4310
194: ok 4311
194: ok 4312
194: ok 4313
194: ok 4314
194: ok 4315
194: ok 4316
194: ok 4317
194: ok 4318
194: ok 4319
194: ok 4320
194: ok 4321
194: ok 4322
194: ok 4323
194: ok 4324
194: ok 4325
194: ok 4326
194: ok 4327
194: ok 4328
194: ok 4329
194: ok 4330
194: ok 4331
194: ok 4332
194: ok 4333
194: ok 4334
194: ok 4335
194: ok 4336
194: ok 4337
194: ok 4338
194: ok 4339
194: ok 4340
194: ok 4341
194: ok 4342
194: ok 4343
194: ok 4344
194: ok 4345
194: ok 4346
194: ok 4347
194: ok 4348
194: ok 4349
194: ok 4350
194: ok 4351
194: ok 4352
194: ok 4353
194: ok 4354
194: ok 4355
194: ok 4356
194: ok 4357
194: ok 4358
194: ok 4359
194: ok 4360
194: ok 4361
194: ok 4362
194: ok 4363
194: ok 4364
194: ok 4365
194: ok 4366
194: ok 4367
194: ok 4368
194: ok 4369
194: ok 4370
194: ok 4371
194: ok 4372
194: ok 4373
194: ok 4374
194: ok 4375
194: ok 4376
194: ok 4377
194: ok 4378
194: ok 4379
194: ok 4380
194: ok 4381
194: ok 4382
194: ok 4383
194: ok 4384
194: ok 4385
194: ok 4386
194: ok 4387
194: ok 4388
194: ok 4389
194: ok 4390
194: ok 4391
194: ok 4392
194: ok 4393
194: ok 4394
194: ok 4395
194: ok 4396
194: ok 4397
194: ok 4398
194: ok 4399
194: ok 4400
194: ok 4401
194: ok 4402
194: ok 4403
194: ok 4404
194: ok 4405
194: ok 4406
194: ok 4407
194: ok 4408
194: ok 4409
194: ok 4410
194: ok 4411
194: ok 4412
194: ok 4413
194: ok 4414
194: ok 4415
194: ok 4416
194: ok 4417
194: ok 4418
194: ok 4419
194: ok 4420
194: ok 4421
194: ok 4422
194: ok 4423
194: ok 4424
194: ok 4425
194: ok 4426
194: ok 4427
194: ok 4428
194: ok 4429
194: ok 4430
194: ok 4431
194: ok 4432
194: ok 4433
194: ok 4434
194: ok 4435
194: ok 4436
194: ok 4437
194: ok 4438
194: ok 4439
194: ok 4440
194: ok 4441
194: ok 4442
194: ok 4443
194: ok 4444
194: ok 4445
194: ok 4446
194: ok 4447
194: ok 4448
194: ok 4449
194: ok 4450
194: ok 4451
194: ok 4452
194: ok 4453
194: ok 4454
194: ok 4455
194: ok 4456
194: ok 4457
194: ok 4458
194: ok 4459
194: ok 4460
194: ok 4461
194: ok 4462
194: ok 4463
194: ok 4464
194: ok 4465
194: ok 4466
194: ok 4467
194: ok 4468
194: ok 4469
194: ok 4470
194: ok 4471
194: ok 4472
194: ok 4473
194: ok 4474
194: ok 4475
194: ok 4476
194: ok 4477
194: ok 4478
194: ok 4479
194: ok 4480
194: ok 4481
194: ok 4482
194: ok 4483
194: ok 4484
194: ok 4485
194: ok 4486
194: ok 4487
194: ok 4488
194: ok 4489
194: ok 4490
194: ok 4491
194: ok 4492
194: ok 4493
194: ok 4494
194: ok 4495
194: ok 4496
194: ok 4497
194: ok 4498
194: ok 4499
194: ok 4500
194: ok 4501
194: ok 4502
194: ok 4503
194: ok 4504
194: ok 4505
194: ok 4506
194: ok 4507
194: ok 4508
194: ok 4509
194: ok 4510
194: ok 4511
194: ok 4512
194: ok 4513
194: ok 4514
194: ok 4515
194: ok 4516
194: ok 4517
194: ok 4518
194: ok 4519
194: ok 4520
194: ok 4521
194: ok 4522
194: ok 4523
194: ok 4524
194: ok 4525
194: ok 4526
194: ok 4527
194: ok 4528
194: ok 4529
194: ok 4530
194: ok 4531
194: ok 4532
194: ok 4533
194: ok 4534
194: ok 4535
194: ok 4536
194: ok 4537
194: ok 4538
194: ok 4539
194: ok 4540
194: ok 4541
194: ok 4542
194: ok 4543
194: ok 4544
194: ok 4545
194: ok 4546
194: ok 4547
194: ok 4548
194: ok 4549
194: ok 4550
194: ok 4551
194: ok 4552
194: ok 4553
194: ok 4554
194: ok 4555
194: ok 4556
194: ok 4557
194: ok 4558
194: ok 4559
194: ok 4560
194: ok 4561
194: ok 4562
194: ok 4563
194: ok 4564
194: ok 4565
194: ok 4566
194: ok 4567
194: ok 4568
194: ok 4569
194: ok 4570
194: ok 4571
194: ok 4572
194: ok 4573
194: ok 4574
194: ok 4575
194: ok 4576
194: ok 4577
194: ok 4578
194: ok 4579
194: ok 4580
194: ok 4581
194: ok 4582
194: ok 4583
194: ok 4584
194: ok 4585
194: ok 4586
194: ok 4587
194: ok 4588
194: ok 4589
194: ok 4590
194: ok 4591
194: ok 4592
194: ok 4593
194: ok 4594
194: ok 4595
194: ok 4596
194: ok 4597
194: ok 4598
194: ok 4599
194: ok 4600
194: ok 4601
194: ok 4602
194: ok 4603
194: ok 4604
194: ok 4605
194: ok 4606
194: ok 4607
194: ok 4608
194: ok 4609
194: ok 4610
194: ok 4611
194: ok 4612
194: ok 4613
194: ok 4614
194: ok 4615
194: ok 4616
194: ok 4617
194: ok 4618
194: ok 4619
194: ok 4620
194: ok 4621
194: ok 4622
194: ok 4623
194: ok 4624
194: ok 4625
194: ok 4626
194: ok 4627
194: ok 4628
194: ok 4629
194: ok 4630
194: ok 4631
194: ok 4632
194: ok 4633
194: ok 4634
194: ok 4635
194: ok 4636
194: ok 4637
194: ok 4638
194: ok 4639
194: ok 4640
194: ok 4641
194: ok 4642
194: ok 4643
194: ok 4644
194: ok 4645
194: ok 4646
194: ok 4647
194: ok 4648
194: ok 4649
194: ok 4650
194: ok 4651
194: ok 4652
194: ok 4653
194: ok 4654
194: ok 4655
194: ok 4656
194: ok 4657
194: ok 4658
194: ok 4659
194: ok 4660
194: ok 4661
194: ok 4662
194: ok 4663
194: ok 4664
194: ok 4665
194: ok 4666
194: ok 4667
194: ok 4668
194: ok 4669
194: ok 4670
194: ok 4671
194: ok 4672
194: ok 4673
194: ok 4674
194: ok 4675
194: ok 4676
194: ok 4677
194: ok 4678
194: ok 4679
194: ok 4680
194: ok 4681
194: ok 4682
194: ok 4683
194: ok 4684
194: ok 4685
194: ok 4686
194: ok 4687
194: ok 4688
194: ok 4689
194: ok 4690
194: ok 4691
194: ok 4692
194: ok 4693
194: ok 4694
194: ok 4695
194: ok 4696
194: ok 4697
194: ok 4698
194: ok 4699
194: ok 4700
194: ok 4701
194: ok 4702
194: ok 4703
194: ok 4704
194: ok 4705
194: ok 4706
194: ok 4707
194: ok 4708
194: ok 4709
194: ok 4710
194: ok 4711
194: ok 4712
194: ok 4713
194: ok 4714
194: ok 4715
194: ok 4716
194: ok 4717
194: ok 4718
194: ok 4719
194: ok 4720
194: ok 4721
194: ok 4722
194: ok 4723
194: ok 4724
194: ok 4725
194: ok 4726
194: ok 4727
194: ok 4728
194: ok 4729
194: ok 4730
194: ok 4731
194: ok 4732
194: ok 4733
194: ok 4734
194: ok 4735
194: ok 4736
194: ok 4737
194: ok 4738
194: ok 4739
194: ok 4740
194: ok 4741
194: ok 4742
194: ok 4743
194: ok 4744
194: ok 4745
194: ok 4746
194: ok 4747
194: ok 4748
194: ok 4749
194: ok 4750
194: ok 4751
194: ok 4752
194: ok 4753
194: ok 4754
194: ok 4755
194: ok 4756
194: ok 4757
194: ok 4758
194: ok 4759
194: ok 4760
194: ok 4761
194: ok 4762
194: ok 4763
194: ok 4764
194: ok 4765
194: ok 4766
194: ok 4767
194: ok 4768
194: ok 4769
194: ok 4770
194: ok 4771
194: ok 4772
194: ok 4773
194: ok 4774
194: ok 4775
194: ok 4776
194: ok 4777
194: ok 4778
194: ok 4779
194: ok 4780
194: ok 4781
194: ok 4782
194: ok 4783
194: ok 4784
194: ok 4785
194: ok 4786
194: ok 4787
194: ok 4788
194: ok 4789
194: ok 4790
194: ok 4791
194: ok 4792
194: ok 4793
194: ok 4794
194: ok 4795
194: ok 4796
194: ok 4797
194: ok 4798
194: ok 4799
194: ok 4800
194: ok 4801
194: ok 4802
194: ok 4803
194: ok 4804
194: ok 4805
194: ok 4806
194: ok 4807
194: ok 4808
194: ok 4809
194: ok 4810
194: ok 4811
194: ok 4812
194: ok 4813
194: ok 4814
194: ok 4815
194: ok 4816
194: ok 4817
194: ok 4818
194: ok 4819
194: ok 4820
194: ok 4821
194: ok 4822
194: ok 4823
194: ok 4824
194: ok 4825
194: ok 4826
194: ok 4827
194: ok 4828
194: ok 4829
194: ok 4830
194: ok 4831
194: ok 4832
194: ok 4833
194: ok 4834
194: ok 4835
194: ok 4836
194: ok 4837
194: ok 4838
194: ok 4839
194: ok 4840
194: ok 4841
194: ok 4842
194: ok 4843
194: ok 4844
194: ok 4845
194: ok 4846
194: ok 4847
194: ok 4848
194: ok 4849
194: ok 4850
194: ok 4851
194: ok 4852
194: ok 4853
194: ok 4854
194: ok 4855
194: ok 4856
194: ok 4857
194: ok 4858
194: ok 4859
194: ok 4860
194: ok 4861
194: ok 4862
194: ok 4863
194: ok 4864
194: ok 4865
194: ok 4866
194: ok 4867
194: ok 4868
194: ok 4869
194: ok 4870
194: ok 4871
194: ok 4872
194: ok 4873
194: ok 4874
194: ok 4875
194: ok 4876
194: ok 4877
194: ok 4878
194: ok 4879
194: ok 4880
194: ok 4881
194: ok 4882
194: ok 4883
194: ok 4884
194: ok 4885
194: ok 4886
194: ok 4887
194: ok 4888
194: ok 4889
194: ok 4890
194: ok 4891
194: ok 4892
194: ok 4893
194: ok 4894
194: ok 4895
194: ok 4896
194: ok 4897
194: ok 4898
194: ok 4899
194: ok 4900
194: ok 4901
194: ok 4902
194: ok 4903
194: ok 4904
194: ok 4905
194: ok 4906
194: ok 4907
194: ok 4908
194: ok 4909
194: ok 4910
194: ok 4911
194: ok 4912
194: ok 4913
194: ok 4914
194: ok 4915
194: ok 4916
194: ok 4917
194: ok 4918
194: ok 4919
194: ok 4920
194: ok 4921
194: ok 4922
194: ok 4923
194: ok 4924
194: ok 4925
194: ok 4926
194: ok 4927
194: ok 4928
194: ok 4929
194: ok 4930
194: ok 4931
194: ok 4932
194: ok 4933
194: ok 4934
194: ok 4935
194: ok 4936
194: ok 4937
194: ok 4938
194: ok 4939
194: ok 4940
194: ok 4941
194: ok 4942
194: ok 4943
194: ok 4944
194: ok 4945
194: ok 4946
194: ok 4947
194: ok 4948
194: ok 4949
194: ok 4950
194: ok 4951
194: ok 4952
194: ok 4953
194: ok 4954
194: ok 4955
194: ok 4956
194: ok 4957
194: ok 4958
194: ok 4959
194: ok 4960
194: ok 4961
194: ok 4962
194: ok 4963
194: ok 4964
194: ok 4965
194: ok 4966
194: ok 4967
194: ok 4968
194: ok 4969
194: ok 4970
194: ok 4971
194: ok 4972
194: ok 4973
194: ok 4974
194: ok 4975
194: ok 4976
194: ok 4977
194: ok 4978
194: ok 4979
194: ok 4980
194: ok 4981
194: ok 4982
194: ok 4983
194: ok 4984
194: ok 4985
194: ok 4986
194: ok 4987
194: ok 4988
194: ok 4989
194: ok 4990
194: ok 4991
194: ok 4992
194: ok 4993
194: ok 4994
194: ok 4995
194: ok 4996
194: ok 4997
194: ok 4998
194: ok 4999
194: ok 5000
194: ok 5001
194: ok 5002
194: ok 5003
194: ok 5004
194: ok 5005
194: ok 5006
194: ok 5007
194: ok 5008
194: ok 5009
194: ok 5010
194: ok 5011
194: ok 5012
194: ok 5013
194: ok 5014
194: ok 5015
194: ok 5016
194: ok 5017
194: ok 5018
194: ok 5019
194: ok 5020
194: ok 5021
194: ok 5022
194: ok 5023
194: ok 5024
194: ok 5025
194: ok 5026
194: ok 5027
194: ok 5028
194: ok 5029
194: ok 5030
194: ok 5031
194: ok 5032
194: ok 5033
194: ok 5034
194: ok 5035
194: ok 5036
194: ok 5037
194: ok 5038
194: ok 5039
194: ok 5040
194: ok 5041
194: ok 5042
194: ok 5043
194: ok 5044
194: ok 5045
194: ok 5046
194: ok 5047
194: ok 5048
194: ok 5049
194: ok 5050
194: ok 5051
194: ok 5052
194: ok 5053
194: ok 5054
194: ok 5055
194: ok 5056
194: ok 5057
194: ok 5058
194: ok 5059
194: ok 5060
194: ok 5061
194: ok 5062
194: ok 5063
194: ok 5064
194: ok 5065
194: ok 5066
194: ok 5067
194: ok 5068
194: ok 5069
194: ok 5070
194: ok 5071
194: ok 5072
194: ok 5073
194: ok 5074
194: ok 5075
194: ok 5076
194: ok 5077
194: ok 5078
194: ok 5079
194: ok 5080
194: ok 5081
194: ok 5082
194: ok 5083
194: ok 5084
194: ok 5085
194: ok 5086
194: ok 5087
194: ok 5088
194: ok 5089
194: ok 5090
194: ok 5091
194: ok 5092
194: ok 5093
194: ok 5094
194: ok 5095
194: ok 5096
194: ok 5097
194: ok 5098
194: ok 5099
194: ok 5100
194: ok 5101
194: ok 5102
194: ok 5103
194: ok 5104
194: ok 5105
194: ok 5106
194: ok 5107
194: ok 5108
194: ok 5109
194: ok 5110
194: ok 5111
194: ok 5112
194: ok 5113
194: ok 5114
194: ok 5115
194: ok 5116
194: ok 5117
194: ok 5118
194: ok 5119
194: ok 5120
194: ok 5121
194: ok 5122
194: ok 5123
194: ok 5124
194: ok 5125
194: ok 5126
194: ok 5127
194: ok 5128
194: ok 5129
194: ok 5130
194: ok 5131
194: ok 5132
194: ok 5133
194: ok 5134
194: ok 5135
194: ok 5136
194: ok 5137
194: ok 5138
194: ok 5139
194: ok 5140
194: ok 5141
194: ok 5142
194: ok 5143
194: ok 5144
194: ok 5145
194: ok 5146
194: ok 5147
194: ok 5148
194: ok 5149
194: ok 5150
194: ok 5151
194: ok 5152
194: ok 5153
194: ok 5154
194: ok 5155
194: ok 5156
194: ok 5157
194: ok 5158
194: ok 5159
194: ok 5160
194: ok 5161
194: ok 5162
194: ok 5163
194: ok 5164
194: ok 5165
194: ok 5166
194: ok 5167
194: ok 5168
194: ok 5169
194: ok 5170
194: ok 5171
194: ok 5172
194: ok 5173
194: ok 5174
194: ok 5175
194: ok 5176
194: ok 5177
194: ok 5178
194: ok 5179
194: ok 5180
194: ok 5181
194: ok 5182
194: ok 5183
194: ok 5184
194: ok 5185
194: ok 5186
194: ok 5187
194: ok 5188
194: ok 5189
194: ok 5190
194: ok 5191
194: ok 5192
194: ok 5193
194: ok 5194
194: ok 5195
194: ok 5196
194: ok 5197
194: ok 5198
194: ok 5199
194: ok 5200
194: ok 5201
194: ok 5202
194: ok 5203
194: ok 5204
194: ok 5205
194: ok 5206
194: ok 5207
194: ok 5208
194: ok 5209
194: ok 5210
194: ok 5211
194: ok 5212
194: ok 5213
194: ok 5214
194: ok 5215
194: ok 5216
194: ok 5217
194: ok 5218
194: ok 5219
194: ok 5220
194: ok 5221
194: ok 5222
194: ok 5223
194: ok 5224
194: ok 5225
194: ok 5226
194: ok 5227
194: ok 5228
194: ok 5229
194: ok 5230
194: ok 5231
194: ok 5232
194: ok 5233
194: ok 5234
194: ok 5235
194: ok 5236
194: ok 5237
194: ok 5238
194: ok 5239
194: ok 5240
194: ok 5241
194: ok 5242
194: ok 5243
194: ok 5244
194: ok 5245
194: ok 5246
194: ok 5247
194: ok 5248
194: ok 5249
194: ok 5250
194: ok 5251
194: ok 5252
194: ok 5253
194: ok 5254
194: ok 5255
194: ok 5256
194: ok 5257
194: ok 5258
194: ok 5259
194: ok 5260
194: ok 5261
194: ok 5262
194: ok 5263
194: ok 5264
194: ok 5265
194: ok 5266
194: ok 5267
194: ok 5268
194: ok 5269
194: ok 5270
194: ok 5271
194: ok 5272
194: ok 5273
194: ok 5274
194: ok 5275
194: ok 5276
194: ok 5277
194: ok 5278
194: ok 5279
194: ok 5280
194: ok 5281
194: ok 5282
194: ok 5283
194: ok 5284
194: ok 5285
194: ok 5286
194: ok 5287
194: ok 5288
194: ok 5289
194: ok 5290
194: ok 5291
194: ok 5292
194: ok 5293
194: ok 5294
194: ok 5295
194: ok 5296
194: ok 5297
194: ok 5298
194: ok 5299
194: ok 5300
194: ok 5301
194: ok 5302
194: ok 5303
194: ok 5304
194: ok 5305
194: ok 5306
194: ok 5307
194: ok 5308
194: ok 5309
194: ok 5310
194: ok 5311
194: ok 5312
194: ok 5313
194: ok 5314
194: ok 5315
194: ok 5316
194: ok 5317
194: ok 5318
194: ok 5319
194: ok 5320
194: ok 5321
194: ok 5322
194: ok 5323
194: ok 5324
194: ok 5325
194: ok 5326
194: ok 5327
194: ok 5328
194: ok 5329
194: ok 5330
194: ok 5331
194: ok 5332
194: ok 5333
194: ok 5334
194: ok 5335
194: ok 5336
194: ok 5337
194: ok 5338
194: ok 5339
194: ok 5340
194: ok 5341
194: ok 5342
194: ok 5343
194: ok 5344
194: ok 5345
194: ok 5346
194: ok 5347
194: ok 5348
194: ok 5349
194: ok 5350
194: ok 5351
194: ok 5352
194: ok 5353
194: ok 5354
194: ok 5355
194: ok 5356
194: ok 5357
194: ok 5358
194: ok 5359
194: ok 5360
194: ok 5361
194: ok 5362
194: ok 5363
194: ok 5364
194: ok 5365
194: ok 5366
194: ok 5367
194: ok 5368
194: ok 5369
194: ok 5370
194: ok 5371
194: ok 5372
194: ok 5373
194: ok 5374
194: ok 5375
194: ok 5376
194: ok 5377
194: ok 5378
194: ok 5379
194: ok 5380
194: ok 5381
194: ok 5382
194: ok 5383
194: ok 5384
194: ok 5385
194: ok 5386
194: ok 5387
194: ok 5388
194: ok 5389
194: ok 5390
194: ok 5391
194: ok 5392
194: ok 5393
194: ok 5394
194: ok 5395
194: ok 5396
194: ok 5397
194: ok 5398
194: ok 5399
194: ok 5400
194: ok 5401
194: ok 5402
194: ok 5403
194: ok 5404
194: ok 5405
194: ok 5406
194: ok 5407
194: ok 5408
194: ok 5409
194: ok 5410
194: ok 5411
194: ok 5412
194: ok 5413
194: ok 5414
194: ok 5415
194: ok 5416
194: ok 5417
194: ok 5418
194: ok 5419
194: ok 5420
194: ok 5421
194: ok 5422
194: ok 5423
194: ok 5424
194: ok 5425
194: ok 5426
194: ok 5427
194: ok 5428
194: ok 5429
194: ok 5430
194: ok 5431
194: ok 5432
194: ok 5433
194: ok 5434
194: ok 5435
194: ok 5436
194: ok 5437
194: ok 5438
194: ok 5439
194: ok 5440
194: ok 5441
194: ok 5442
194: ok 5443
194: ok 5444
194: ok 5445
194: ok 5446
194: ok 5447
194: ok 5448
194: ok 5449
194: ok 5450
194: ok 5451
194: ok 5452
194: ok 5453
194: ok 5454
194: ok 5455
194: ok 5456
194: ok 5457
194: ok 5458
194: ok 5459
194: ok 5460
194: ok 5461
194: ok 5462
194: ok 5463
194: ok 5464
194: ok 5465
194: ok 5466
194: ok 5467
194: ok 5468
194: ok 5469
194: ok 5470
194: ok 5471
194: ok 5472
194: ok 5473
194: ok 5474
194: ok 5475
194: ok 5476
194: ok 5477
194: ok 5478
194: ok 5479
194: ok 5480
194: ok 5481
194: ok 5482
194: ok 5483
194: ok 5484
194: ok 5485
194: ok 5486
194: ok 5487
194: ok 5488
194: ok 5489
194: ok 5490
194: ok 5491
194: ok 5492
194: ok 5493
194: ok 5494
194: ok 5495
194: ok 5496
194: ok 5497
194: ok 5498
194: ok 5499
194: ok 5500
194: ok 5501
194: ok 5502
194: ok 5503
194: ok 5504
194: ok 5505
194: ok 5506
194: ok 5507
194: ok 5508
194: ok 5509
194: ok 5510
194: ok 5511
194: ok 5512
194: ok 5513
194: ok 5514
194: ok 5515
194: ok 5516
194: ok 5517
194: ok 5518
194: ok 5519
194: ok 5520
194: ok 5521
194: ok 5522
194: ok 5523
194: ok 5524
194: ok 5525
194: ok 5526
194: ok 5527
194: ok 5528
194: ok 5529
194: ok 5530
194: ok 5531
194: ok 5532
194: ok 5533
194: ok 5534
194: ok 5535
194: ok 5536
194: ok 5537
194: ok 5538
194: ok 5539
194: ok 5540
194: ok 5541
194: ok 5542
194: ok 5543
194: ok 5544
194: ok 5545
194: ok 5546
194: ok 5547
194: ok 5548
194: ok 5549
194: ok 5550
194: ok 5551
194: ok 5552
194: ok 5553
194: ok 5554
194: ok 5555
194: ok 5556
194: ok 5557
194: ok 5558
194: ok 5559
194: ok 5560
194: ok 5561
194: ok 5562
194: ok 5563
194: ok 5564
194: ok 5565
194: ok 5566
194: ok 5567
194: ok 5568
194: ok 5569
194: ok 5570
194: ok 5571
194: ok 5572
194: ok 5573
194: ok 5574
194: ok 5575
194: ok 5576
194: ok 5577
194: ok 5578
194: ok 5579
194: ok 5580
194: ok 5581
194: ok 5582
194: ok 5583
194: ok 5584
194: ok 5585
194: ok 5586
194: ok 5587
194: ok 5588
194: ok 5589
194: ok 5590
194: ok 5591
194: ok 5592
194: ok 5593
194: ok 5594
194: ok 5595
194: ok 5596
194: ok 5597
194: ok 5598
194: ok 5599
194: ok 5600
194: ok 5601
194: ok 5602
194: ok 5603
194: ok 5604
194: ok 5605
194: ok 5606
194: ok 5607
194: ok 5608
194: ok 5609
194: ok 5610
194: ok 5611
194: ok 5612
194: ok 5613
194: ok 5614
194: ok 5615
194: ok 5616
194: ok 5617
194: ok 5618
194: ok 5619
194: ok 5620
194: ok 5621
194: ok 5622
194: ok 5623
194: ok 5624
194: ok 5625
194: ok 5626
194: ok 5627
194: ok 5628
194: ok 5629
194: ok 5630
194: ok 5631
194: ok 5632
194: ok 5633
194: ok 5634
194: ok 5635
194: ok 5636
194: ok 5637
194: ok 5638
194: ok 5639
194: ok 5640
194: ok 5641
194: ok 5642
194: ok 5643
194: ok 5644
194: ok 5645
194: ok 5646
194: ok 5647
194: ok 5648
194: ok 5649
194: ok 5650
194: ok 5651
194: ok 5652
194: ok 5653
194: ok 5654
194: ok 5655
194: ok 5656
194: ok 5657
194: ok 5658
194: ok 5659
194: ok 5660
194: ok 5661
194: ok 5662
194: ok 5663
194: ok 5664
194: ok 5665
194: ok 5666
194: ok 5667
194: ok 5668
194: ok 5669
194: ok 5670
194: ok 5671
194: ok 5672
194: ok 5673
194: ok 5674
194: ok 5675
194: ok 5676
194: ok 5677
194: ok 5678
194: ok 5679
194: ok 5680
194: ok 5681
194: ok 5682
194: ok 5683
194: ok 5684
194: ok 5685
194: ok 5686
194: ok 5687
194: ok 5688
194: ok 5689
194: ok 5690
194: ok 5691
194: ok 5692
194: ok 5693
194: ok 5694
194: ok 5695
194: ok 5696
194: ok 5697
194: ok 5698
194: ok 5699
194: ok 5700
194: ok 5701
194: ok 5702
194: ok 5703
194: ok 5704
194: ok 5705
194: ok 5706
194: ok 5707
194: ok 5708
194: ok 5709
194: ok 5710
194: ok 5711
194: ok 5712
194: ok 5713
194: ok 5714
194: ok 5715
194: ok 5716
194: ok 5717
194: ok 5718
194: ok 5719
194: ok 5720
194: ok 5721
194: ok 5722
194: ok 5723
194: ok 5724
194: ok 5725
194: ok 5726
194: ok 5727
194: ok 5728
194: ok 5729
194: ok 5730
194: ok 5731
194: ok 5732
194: ok 5733
194: ok 5734
194: ok 5735
194: ok 5736
194: ok 5737
194: ok 5738
194: ok 5739
194: ok 5740
194: ok 5741
194: ok 5742
194: ok 5743
194: ok 5744
194: ok 5745
194: ok 5746
194: ok 5747
194: ok 5748
194: ok 5749
194: ok 5750
194: ok 5751
194: ok 5752
194: ok 5753
194: ok 5754
194: ok 5755
194: ok 5756
194: ok 5757
194: ok 5758
194: ok 5759
194: ok 5760
194: ok 5761
194: ok 5762
194: ok 5763
194: ok 5764
194: ok 5765
194: ok 5766
194: ok 5767
194: ok 5768
194: ok 5769
194: ok 5770
194: ok 5771
194: ok 5772
194: ok 5773
194: ok 5774
194: ok 5775
194: ok 5776
194: ok 5777
194: ok 5778
194: ok 5779
194: ok 5780
194: ok 5781
194: ok 5782
194: ok 5783
194: ok 5784
194: ok 5785
194: ok 5786
194: ok 5787
194: ok 5788
194: ok 5789
194: ok 5790
194: ok 5791
194: ok 5792
194: ok 5793
194: ok 5794
194: ok 5795
194: ok 5796
194: ok 5797
194: ok 5798
194: ok 5799
194: ok 5800
194: ok 5801
194: ok 5802
194: ok 5803
194: ok 5804
194: ok 5805
194: ok 5806
194: ok 5807
194: ok 5808
194: ok 5809
194: ok 5810
194: ok 5811
194: ok 5812
194: ok 5813
194: ok 5814
194: ok 5815
194: ok 5816
194: ok 5817
194: ok 5818
194: ok 5819
194: ok 5820
194: ok 5821
194: ok 5822
194: ok 5823
194: ok 5824
194: ok 5825
194: ok 5826
194: ok 5827
194: ok 5828
194: ok 5829
194: ok 5830
194: ok 5831
194: ok 5832
194: ok 5833
194: ok 5834
194: ok 5835
194: ok 5836
194: ok 5837
194: ok 5838
194: ok 5839
194: ok 5840
194: ok 5841
194: ok 5842
194: ok 5843
194: ok 5844
194: ok 5845
194: ok 5846
194: ok 5847
194: ok 5848
194: ok 5849
194: ok 5850
194: ok 5851
194: ok 5852
194: ok 5853
194: ok 5854
194: ok 5855
194: ok 5856
194: ok 5857
194: ok 5858
194: ok 5859
194: ok 5860
194: ok 5861
194: ok 5862
194: ok 5863
194: ok 5864
194: ok 5865
194: ok 5866
194: ok 5867
194: ok 5868
194: ok 5869
194: ok 5870
194: ok 5871
194: ok 5872
194: ok 5873
194: ok 5874
194: ok 5875
194: ok 5876
194: ok 5877
194: ok 5878
194: ok 5879
194: ok 5880
194: ok 5881
194: ok 5882
194: ok 5883
194: ok 5884
194: ok 5885
194: ok 5886
194: ok 5887
194: ok 5888
194: ok 5889
194: ok 5890
194: ok 5891
194: ok 5892
194: ok 5893
194: ok 5894
194: ok 5895
194: ok 5896
194: ok 5897
194: ok 5898
194: ok 5899
194: ok 5900
194: ok 5901
194: ok 5902
194: ok 5903
194: ok 5904
194: ok 5905
194: ok 5906
194: ok 5907
194: ok 5908
194: ok 5909
194: ok 5910
194: ok 5911
194: ok 5912
194: ok 5913
194: ok 5914
194: ok 5915
194: ok 5916
194: ok 5917
194: ok 5918
194: ok 5919
194: ok 5920
194: ok 5921
194: ok 5922
194: ok 5923
194: ok 5924
194: ok 5925
194: ok 5926
194: ok 5927
194: ok 5928
194: ok 5929
194: ok 5930
194: ok 5931
194: ok 5932
194: ok 5933
194: ok 5934
194: ok 5935
194: ok 5936
194: ok 5937
194: ok 5938
194: ok 5939
194: ok 5940
194: ok 5941
194: ok 5942
194: ok 5943
194: ok 5944
194: ok 5945
194: ok 5946
194: ok 5947
194: ok 5948
194: ok 5949
194: ok 5950
194: ok 5951
194: ok 5952
194: ok 5953
194: ok 5954
194: ok 5955
194: ok 5956
194: ok 5957
194: ok 5958
194: ok 5959
194: ok 5960
194: ok 5961
194: ok 5962
194: ok 5963
194: ok 5964
194: ok 5965
194: ok 5966
194: ok 5967
194: ok 5968
194: ok 5969
194: ok 5970
194: ok 5971
194: ok 5972
194: ok 5973
194: ok 5974
194: ok 5975
194: ok 5976
194: ok 5977
194: ok 5978
194: ok 5979
194: ok 5980
194: ok 5981
194: ok 5982
194: ok 5983
194: ok 5984
194: ok 5985
194: ok 5986
194: ok 5987
194: ok 5988
194: ok 5989
194: ok 5990
194: ok 5991
194: ok 5992
194: ok 5993
194: ok 5994
194: ok 5995
194: ok 5996
194: ok 5997
194: ok 5998
194: ok 5999
194: ok 6000
194: ok 6001
194: ok 6002
194: ok 6003
194: ok 6004
194: ok 6005
194: ok 6006
194: ok 6007
194: ok 6008
194: ok 6009
194: ok 6010
194: ok 6011
194: ok 6012
194: ok 6013
194: ok 6014
194: ok 6015
194: ok 6016
194: ok 6017
194: ok 6018
194: ok 6019
194: ok 6020
194: ok 6021
194: ok 6022
194: ok 6023
194: ok 6024
194: ok 6025
194: ok 6026
194: ok 6027
194: ok 6028
194: ok 6029
194: ok 6030
194: ok 6031
194: ok 6032
194: ok 6033
194: ok 6034
194: ok 6035
194: ok 6036
194: ok 6037
194: ok 6038
194: ok 6039
194: ok 6040
194: ok 6041
194: ok 6042
194: ok 6043
194: ok 6044
194: ok 6045
194: ok 6046
194: ok 6047
194: ok 6048
194: ok 6049
194: ok 6050
194: ok 6051
194: ok 6052
194: ok 6053
194: ok 6054
194: ok 6055
194: ok 6056
194: ok 6057
194: ok 6058
194: ok 6059
194: ok 6060
194: ok 6061
194: ok 6062
194: ok 6063
194: ok 6064
194: ok 6065
194: ok 6066
194: ok 6067
194: ok 6068
194: ok 6069
194: ok 6070
194: ok 6071
194: ok 6072
194: ok 6073
194: ok 6074
194: ok 6075
194: ok 6076
194: ok 6077
194: ok 6078
194: ok 6079
194: ok 6080
194: ok 6081
194: ok 6082
194: ok 6083
194: ok 6084
194: ok 6085
194: ok 6086
194: ok 6087
194: ok 6088
194: ok 6089
194: ok 6090
194: ok 6091
194: ok 6092
194: ok 6093
194: ok 6094
194: ok 6095
194: ok 6096
194: ok 6097
194: ok 6098
194: ok 6099
194: ok 6100
194: ok 6101
194: ok 6102
194: ok 6103
194: ok 6104
194: ok 6105
194: ok 6106
194: ok 6107
194: ok 6108
194: ok 6109
194: ok 6110
194: ok 6111
194: ok 6112
194: ok 6113
194: ok 6114
194: ok 6115
194: ok 6116
194: ok 6117
194: ok 6118
194: ok 6119
194: ok 6120
194: ok 6121
194: ok 6122
194: ok 6123
194: ok 6124
194: ok 6125
194: ok 6126
194: ok 6127
194: ok 6128
194: ok 6129
194: ok 6130
194: ok 6131
194: ok 6132
194: ok 6133
194: ok 6134
194: ok 6135
194: ok 6136
194: ok 6137
194: ok 6138
194: ok 6139
194: ok 6140
194: ok 6141
194: ok 6142
194: ok 6143
194: ok 6144
194: ok 6145
194: ok 6146
194: ok 6147
194: ok 6148
194: ok 6149
194: ok 6150
194: ok 6151
194: ok 6152
194: ok 6153
194: ok 6154
194: ok 6155
194: ok 6156
194: ok 6157
194: ok 6158
194: ok 6159
194: ok 6160
194: ok 6161
194: ok 6162
194: ok 6163
194: ok 6164
194: ok 6165
194: ok 6166
194: ok 6167
194: ok 6168
194: ok 6169
194: ok 6170
194: ok 6171
194: ok 6172
194: ok 6173
194: ok 6174
194: ok 6175
194: ok 6176
194: ok 6177
194: ok 6178
194: ok 6179
194: ok 6180
194: ok 6181
194: ok 6182
194: ok 6183
194: ok 6184
194: ok 6185
194: ok 6186
194: ok 6187
194: ok 6188
194: ok 6189
194: ok 6190
194: ok 6191
194: ok 6192
194: ok 6193
194: ok 6194
194: ok 6195
194: ok 6196
194: ok 6197
194: ok 6198
194: ok 6199
194: ok 6200
194: ok 6201
194: ok 6202
194: ok 6203
194: ok 6204
194: ok 6205
194: ok 6206
194: ok 6207
194: ok 6208
194: ok 6209
194: ok 6210
194: ok 6211
194: ok 6212
194: ok 6213
194: ok 6214
194: ok 6215
194: ok 6216
194: ok 6217
194: ok 6218
194: ok 6219
194: ok 6220
194: ok 6221
194: ok 6222
194: ok 6223
194: ok 6224
194: ok 6225
194: ok 6226
194: ok 6227
194: ok 6228
194: ok 6229
194: ok 6230
194: ok 6231
194: ok 6232
194: ok 6233
194: ok 6234
194: ok 6235
194: ok 6236
194: ok 6237
194: ok 6238
194: ok 6239
194: ok 6240
194: ok 6241
194: ok 6242
194: ok 6243
194: ok 6244
194: ok 6245
194: ok 6246
194: ok 6247
194: ok 6248
194: ok 6249
194: ok 6250
194: ok 6251
194: ok 6252
194: ok 6253
194: ok 6254
194: ok 6255
194: ok 6256
194: ok 6257
194: ok 6258
194: ok 6259
194: ok 6260
194: ok 6261
194: ok 6262
194: ok 6263
194: ok 6264
194: ok 6265
194: ok 6266
194: ok 6267
194: ok 6268
194: ok 6269
194: ok 6270
194: ok 6271
194: ok 6272
194: ok 6273
194: ok 6274
194: ok 6275
194: ok 6276
194: ok 6277
194: ok 6278
194: ok 6279
194: ok 6280
194: ok 6281
194: ok 6282
194: ok 6283
194: ok 6284
194: ok 6285
194: ok 6286
194: ok 6287
194: ok 6288
194: ok 6289
194: ok 6290
194: ok 6291
194: ok 6292
194: ok 6293
194: ok 6294
194: ok 6295
194: ok 6296
194: ok 6297
194: ok 6298
194: ok 6299
194: ok 6300
194: ok 6301
194: ok 6302
194: ok 6303
194: ok 6304
194: ok 6305
194: ok 6306
194: ok 6307
194: ok 6308
194: ok 6309
194: ok 6310
194: ok 6311
194: ok 6312
194: ok 6313
194: ok 6314
194: ok 6315
194: ok 6316
194: ok 6317
194: ok 6318
194: ok 6319
194: ok 6320
194: ok 6321
194: ok 6322
194: ok 6323
194: ok 6324
194: ok 6325
194: ok 6326
194: ok 6327
194: ok 6328
194: ok 6329
194: ok 6330
194: ok 6331
194: ok 6332
194: ok 6333
194: ok 6334
194: ok 6335
194: ok 6336
194: ok 6337
194: ok 6338
194: ok 6339
194: ok 6340
194: ok 6341
194: ok 6342
194: ok 6343
194: ok 6344
194: ok 6345
194: ok 6346
194: ok 6347
194: ok 6348
194: ok 6349
194: ok 6350
194: ok 6351
194: ok 6352
194: ok 6353
194: ok 6354
194: ok 6355
194: ok 6356
194: ok 6357
194: ok 6358
194: ok 6359
194: ok 6360
194: ok 6361
194: ok 6362
194: ok 6363
194: ok 6364
194: ok 6365
194: ok 6366
194: ok 6367
194: ok 6368
194: ok 6369
194: ok 6370
194: ok 6371
194: ok 6372
194: ok 6373
194: ok 6374
194: ok 6375
194: ok 6376
194: ok 6377
194: ok 6378
194: ok 6379
194: ok 6380
194: ok 6381
194: ok 6382
194: ok 6383
194: ok 6384
194: ok 6385
194: ok 6386
194: ok 6387
194: ok 6388
194: ok 6389
194: ok 6390
194: ok 6391
194: ok 6392
194: ok 6393
194: ok 6394
194: ok 6395
194: ok 6396
194: ok 6397
194: ok 6398
194: ok 6399
194: ok 6400
194: ok 6401
194: ok 6402
194: ok 6403
194: ok 6404
194: ok 6405
194: ok 6406
194: ok 6407
194: ok 6408
194: ok 6409
194: ok 6410
194: ok 6411
194: ok 6412
194: ok 6413
194: ok 6414
194: ok 6415
194: ok 6416
194: ok 6417
194: ok 6418
194: ok 6419
194: ok 6420
194: ok 6421
194: ok 6422
194: ok 6423
194: ok 6424
194: ok 6425
194: ok 6426
194: ok 6427
194: ok 6428
194: ok 6429
194: ok 6430
194: ok 6431
194: ok 6432
194: ok 6433
194: ok 6434
194: ok 6435
194: ok 6436
194: ok 6437
194: ok 6438
194: ok 6439
194: ok 6440
194: ok 6441
194: ok 6442
194: ok 6443
194: ok 6444
194: ok 6445
194: ok 6446
194: ok 6447
194: ok 6448
194: ok 6449
194: ok 6450
194: ok 6451
194: ok 6452
194: ok 6453
194: ok 6454
194: ok 6455
194: ok 6456
194: ok 6457
194: ok 6458
194: ok 6459
194: ok 6460
194: ok 6461
194: ok 6462
194: ok 6463
194: ok 6464
194: ok 6465
194: ok 6466
194: ok 6467
194: ok 6468
194: ok 6469
194: ok 6470
194: ok 6471
194: ok 6472
194: ok 6473
194: ok 6474
194: ok 6475
194: ok 6476
194: ok 6477
194: ok 6478
194: ok 6479
194: ok 6480
194: ok 6481
194: ok 6482
194: ok 6483
194: ok 6484
194: ok 6485
194: ok 6486
194: ok 6487
194: ok 6488
194: ok 6489
194: ok 6490
194: ok 6491
194: ok 6492
194: ok 6493
194: ok 6494
194: ok 6495
194: ok 6496
194: ok 6497
194: ok 6498
194: ok 6499
194: ok 6500
194: ok 6501
194: ok 6502
194: ok 6503
194: ok 6504
194: ok 6505
194: ok 6506
194: ok 6507
194: ok 6508
194: ok 6509
194: ok 6510
194: ok 6511
194: ok 6512
194: ok 6513
194: ok 6514
194: ok 6515
194: ok 6516
194: ok 6517
194: ok 6518
194: ok 6519
194: ok 6520
194: ok 6521
194: ok 6522
194: ok 6523
194: ok 6524
194: ok 6525
194: ok 6526
194: ok 6527
194: ok 6528
194: ok 6529
194: ok 6530
194: ok 6531
194: ok 6532
194: ok 6533
194: ok 6534
194: ok 6535
194: ok 6536
194: ok 6537
194: ok 6538
194: ok 6539
194: ok 6540
194: ok 6541
194: ok 6542
194: ok 6543
194: ok 6544
194: ok 6545
194: ok 6546
194: ok 6547
194: ok 6548
194: ok 6549
194: ok 6550
194: ok 6551
194: ok 6552
194: ok 6553
194: ok 6554
194: ok 6555
194: ok 6556
194: ok 6557
194: ok 6558
194: ok 6559
194: ok 6560
194: ok 6561
194: ok 6562
194: ok 6563
194: ok 6564
194: ok 6565
194: ok 6566
194: ok 6567
194: ok 6568
194: ok 6569
194: ok 6570
194: ok 6571
194: ok 6572
194: ok 6573
194: ok 6574
194: ok 6575
194: ok 6576
194: ok 6577
194: ok 6578
194: ok 6579
194: ok 6580
194: ok 6581
194: ok 6582
194: ok 6583
194: ok 6584
194: ok 6585
194: ok 6586
194: ok 6587
194: ok 6588
194: ok 6589
194: ok 6590
194: ok 6591
194: ok 6592
194: ok 6593
194: ok 6594
194: ok 6595
194: ok 6596
194: ok 6597
194: ok 6598
194: ok 6599
194: ok 6600
194: ok 6601
194: ok 6602
194: ok 6603
194: ok 6604
194: ok 6605
194: ok 6606
194: ok 6607
194: ok 6608
194: ok 6609
194: ok 6610
194: ok 6611
194: ok 6612
194: ok 6613
194: ok 6614
194: ok 6615
194: ok 6616
194: ok 6617
194: ok 6618
194: ok 6619
194: ok 6620
194: ok 6621
194: ok 6622
194: ok 6623
194: ok 6624
194: ok 6625
194: ok 6626
194: ok 6627
194: ok 6628
194: ok 6629
194: ok 6630
194: ok 6631
194: ok 6632
194: ok 6633
194: ok 6634
194: ok 6635
194: ok 6636
194: ok 6637
194: ok 6638
194: ok 6639
194: ok 6640
194: ok 6641
194: ok 6642
194: ok 6643
194: ok 6644
194: ok 6645
194: ok 6646
194: ok 6647
194: ok 6648
194: ok 6649
194: ok 6650
194: ok 6651
194: ok 6652
194: ok 6653
194: ok 6654
194: ok 6655
194: ok 6656
194: ok 6657
194: ok 6658
194: ok 6659
194: ok 6660
194: ok 6661
194: ok 6662
194: ok 6663
194: ok 6664
194: ok 6665
194: ok 6666
194: ok 6667
194: ok 6668
194: ok 6669
194: ok 6670
194: ok 6671
194: ok 6672
194: ok 6673
194: ok 6674
194: ok 6675
194: ok 6676
194: ok 6677
194: ok 6678
194: ok 6679
194: ok 6680
194: ok 6681
194: ok 6682
194: ok 6683
194: ok 6684
194: ok 6685
194: ok 6686
194: ok 6687
194: ok 6688
194: ok 6689
194: ok 6690
194: ok 6691
194: ok 6692
194: ok 6693
194: ok 6694
194: ok 6695
194: ok 6696
194: ok 6697
194: ok 6698
194: ok 6699
194: ok 6700
194: ok 6701
194: ok 6702
194: ok 6703
194: ok 6704
194: ok 6705
194: ok 6706
194: ok 6707
194: ok 6708
194: ok 6709
194: ok 6710
194: ok 6711
194: ok 6712
194: ok 6713
194: ok 6714
194: ok 6715
194: ok 6716
194: ok 6717
194: ok 6718
194: ok 6719
194: ok 6720
194: ok 6721
194: ok 6722
194: ok 6723
194: ok 6724
194: ok 6725
194: ok 6726
194: ok 6727
194: ok 6728
194: ok 6729
194: ok 6730
194: ok 6731
194: ok 6732
194: ok 6733
194: ok 6734
194: ok 6735
194: ok 6736
194: ok 6737
194: ok 6738
194: ok 6739
194: ok 6740
194: ok 6741
194: ok 6742
194: ok 6743
194: ok 6744
194: ok 6745
194: ok 6746
194: ok 6747
194: ok 6748
194: ok 6749
194: ok 6750
194: ok 6751
194: ok 6752
194: ok 6753
194: ok 6754
194: ok 6755
194: ok 6756
194: ok 6757
194: ok 6758
194: ok 6759
194: ok 6760
194: ok 6761
194: ok 6762
194: ok 6763
194: ok 6764
194: ok 6765
194: ok 6766
194: ok 6767
194: ok 6768
194: ok 6769
194: ok 6770
194: ok 6771
194: ok 6772
194: ok 6773
194: ok 6774
194: ok 6775
194: ok 6776
194: ok 6777
194: ok 6778
194: ok 6779
194: ok 6780
194: ok 6781
194: ok 6782
194: ok 6783
194: ok 6784
194: ok 6785
194: ok 6786
194: ok 6787
194: ok 6788
194: ok 6789
194: ok 6790
194: ok 6791
194: ok 6792
194: ok 6793
194: ok 6794
194: ok 6795
194: ok 6796
194: ok 6797
194: ok 6798
194: ok 6799
194: ok 6800
194: ok 6801
194: ok 6802
194: ok 6803
194: ok 6804
194: ok 6805
194: ok 6806
194: ok 6807
194: ok 6808
194: ok 6809
194: ok 6810
194: ok 6811
194: ok 6812
194: ok 6813
194: ok 6814
194: ok 6815
194: ok 6816
194: ok 6817
194: ok 6818
194: ok 6819
194: ok 6820
194: ok 6821
194: ok 6822
194: ok 6823
194: ok 6824
194: ok 6825
194: ok 6826
194: ok 6827
194: ok 6828
194: ok 6829
194: ok 6830
194: ok 6831
194: ok 6832
194: ok 6833
194: ok 6834
194: ok 6835
194: ok 6836
194: ok 6837
194: ok 6838
194: ok 6839
194: ok 6840
194: ok 6841
194: ok 6842
194: ok 6843
194: ok 6844
194: ok 6845
194: ok 6846
194: ok 6847
194: ok 6848
194: ok 6849
194: ok 6850
194: ok 6851
194: ok 6852
194: ok 6853
194: ok 6854
194: ok 6855
194: ok 6856
194: ok 6857
194: ok 6858
194: ok 6859
194: ok 6860
194: ok 6861
194: ok 6862
194: ok 6863
194: ok 6864
194: ok 6865
194: ok 6866
194: ok 6867
194: ok 6868
194: ok 6869
194: ok 6870
194: ok 6871
194: ok 6872
194: ok 6873
194: ok 6874
194: ok 6875
194: ok 6876
194: ok 6877
194: ok 6878
194: ok 6879
194: ok 6880
194: ok 6881
194: ok 6882
194: ok 6883
194: ok 6884
194: ok 6885
194: ok 6886
194: ok 6887
194: ok 6888
194: ok 6889
194: ok 6890
194: ok 6891
194: ok 6892
194: ok 6893
194: ok 6894
194: ok 6895
194: ok 6896
194: ok 6897
194: ok 6898
194: ok 6899
194: ok 6900
194: ok 6901
194: ok 6902
194: ok 6903
194: ok 6904
194: ok 6905
194: ok 6906
194: ok 6907
194: ok 6908
194: ok 6909
194: ok 6910
194: ok 6911
194: ok 6912
194: ok 6913
194: ok 6914
194: ok 6915
194: ok 6916
194: ok 6917
194: ok 6918
194: ok 6919
194: ok 6920
194: ok 6921
194: ok 6922
194: ok 6923
194: ok 6924
194: ok 6925
194: ok 6926
194: ok 6927
194: ok 6928
194: ok 6929
194: ok 6930
194: ok 6931
194: ok 6932
194: ok 6933
194: ok 6934
194: ok 6935
194: ok 6936
194: ok 6937
194: ok 6938
194: ok 6939
194: ok 6940
194: ok 6941
194: ok 6942
194: ok 6943
194: ok 6944
194: ok 6945
194: ok 6946
194: ok 6947
194: ok 6948
194: ok 6949
194: ok 6950
194: ok 6951
194: ok 6952
194: ok 6953
194: ok 6954
194: ok 6955
194: ok 6956
194: ok 6957
194: ok 6958
194: ok 6959
194: ok 6960
194: ok 6961
194: ok 6962
194: ok 6963
194: ok 6964
194: ok 6965
194: ok 6966
194: ok 6967
194: ok 6968
194: ok 6969
194: ok 6970
194: ok 6971
194: ok 6972
194: ok 6973
194: ok 6974
194: ok 6975
194: ok 6976
194: ok 6977
194: ok 6978
194: ok 6979
194: ok 6980
194: ok 6981
194: ok 6982
194: ok 6983
194: ok 6984
194: ok 6985
194: ok 6986
194: ok 6987
194: ok 6988
194: ok 6989
194: ok 6990
194: ok 6991
194: ok 6992
194: ok 6993
194: ok 6994
194: ok 6995
194: ok 6996
194: ok 6997
194: ok 6998
194: ok 6999
194: ok 7000
194: ok 7001
194: ok 7002
194: ok 7003
194: ok 7004
194: ok 7005
194: ok 7006
194: ok 7007
194: ok 7008
194: ok 7009
194: ok 7010
194: ok 7011
194: ok 7012
194: ok 7013
194: ok 7014
194: ok 7015
194: ok 7016
194: ok 7017
194: ok 7018
194: ok 7019
194: ok 7020
194: ok 7021
194: ok 7022
194: ok 7023
194: ok 7024
194: ok 7025
194: ok 7026
194: ok 7027
194: ok 7028
194: ok 7029
194: ok 7030
194: ok 7031
194: ok 7032
194: ok 7033
194: ok 7034
194: ok 7035
194: ok 7036
194: ok 7037
194: ok 7038
194: ok 7039
194: ok 7040
194: ok 7041
194: ok 7042
194: ok 7043
194: ok 7044
194: ok 7045
194: ok 7046
194: ok 7047
194: ok 7048
194: ok 7049
194: ok 7050
194: ok 7051
194: ok 7052
194: ok 7053
194: ok 7054
194: ok 7055
194: ok 7056
194: ok 7057
194: ok 7058
194: ok 7059
194: ok 7060
194: ok 7061
194: ok 7062
194: ok 7063
194: ok 7064
194: ok 7065
194: ok 7066
194: ok 7067
194: ok 7068
194: ok 7069
194: ok 7070
194: ok 7071
194: ok 7072
194: ok 7073
194: ok 7074
194: ok 7075
194: ok 7076
194: ok 7077
194: ok 7078
194: ok 7079
194: ok 7080
194: ok 7081
194: ok 7082
194: ok 7083
194: ok 7084
194: ok 7085
194: ok 7086
194: ok 7087
194: ok 7088
194: ok 7089
194: ok 7090
194: ok 7091
194: ok 7092
194: ok 7093
194: ok 7094
194: ok 7095
194: ok 7096
194: ok 7097
194: ok 7098
194: ok 7099
194: ok 7100
194: ok 7101
194: ok 7102
194: ok 7103
194: ok 7104
194: ok 7105
194: ok 7106
194: ok 7107
194: ok 7108
194: ok 7109
194: ok 7110
194: ok 7111
194: ok 7112
194: ok 7113
194: ok 7114
194: ok 7115
194: ok 7116
194: ok 7117
194: ok 7118
194: ok 7119
194: ok 7120
194: ok 7121
194: ok 7122
194: ok 7123
194: ok 7124
194: ok 7125
194: ok 7126
194: ok 7127
194: ok 7128
194: ok 7129
194: ok 7130
194: ok 7131
194: ok 7132
194: ok 7133
194: ok 7134
194: ok 7135
194: ok 7136
194: ok 7137
194: ok 7138
194: ok 7139
194: ok 7140
194: ok 7141
194: ok 7142
194: ok 7143
194: ok 7144
194: ok 7145
194: ok 7146
194: ok 7147
194: ok 7148
194: ok 7149
194: ok 7150
194: ok 7151
194: ok 7152
194: ok 7153
194: ok 7154
194: ok 7155
194: ok 7156
194: ok 7157
194: ok 7158
194: ok 7159
194: ok 7160
194: ok 7161
194: ok 7162
194: ok 7163
194: ok 7164
194: ok 7165
194: ok 7166
194: ok 7167
194: ok 7168
194: ok 7169
194: ok 7170
194: ok 7171
194: ok 7172
194: ok 7173
194: ok 7174
194: ok 7175
194: ok 7176
194: ok 7177
194: ok 7178
194: ok 7179
194: ok 7180
194: ok 7181
194: ok 7182
194: ok 7183
194: ok 7184
194: ok 7185
194: ok 7186
194: ok 7187
194: ok 7188
194: ok 7189
194: ok 7190
194: ok 7191
194: ok 7192
194: ok 7193
194: ok 7194
194: ok 7195
194: ok 7196
194: ok 7197
194: ok 7198
194: ok 7199
194: ok 7200
194: ok 7201
194: ok 7202
194: ok 7203
194: ok 7204
194: ok 7205
194: ok 7206
194: ok 7207
194: ok 7208
194: ok 7209
194: ok 7210
194: ok 7211
194: ok 7212
194: ok 7213
194: ok 7214
194: ok 7215
194: ok 7216
194: ok 7217
194: ok 7218
194: ok 7219
194: ok 7220
194: ok 7221
194: ok 7222
194: ok 7223
194: ok 7224
194: ok 7225
194: ok 7226
194: ok 7227
194: ok 7228
194: ok 7229
194: ok 7230
194: ok 7231
194: ok 7232
194: ok 7233
194: ok 7234
194: ok 7235
194: ok 7236
194: ok 7237
194: ok 7238
194: ok 7239
194: ok 7240
194: ok 7241
194: ok 7242
194: ok 7243
194: ok 7244
194: ok 7245
194: ok 7246
194: ok 7247
194: ok 7248
194: ok 7249
194: ok 7250
194: ok 7251
194: ok 7252
194: ok 7253
194: ok 7254
194: ok 7255
194: ok 7256
194: ok 7257
194: ok 7258
194: ok 7259
194: ok 7260
194: ok 7261
194: ok 7262
194: ok 7263
194: ok 7264
194: ok 7265
194: ok 7266
194: ok 7267
194: ok 7268
194: ok 7269
194: ok 7270
194: ok 7271
194: ok 7272
194: ok 7273
194: ok 7274
194: ok 7275
194: ok 7276
194: ok 7277
194: ok 7278
194: ok 7279
194: ok 7280
194: ok 7281
194: ok 7282
194: ok 7283
194: ok 7284
194: ok 7285
194: ok 7286
194: ok 7287
194: ok 7288
194: ok 7289
194: ok 7290
194: ok 7291
194: ok 7292
194: ok 7293
194: ok 7294
194: ok 7295
194: ok 7296
194: ok 7297
194: ok 7298
194: ok 7299
194: ok 7300
194: ok 7301
194: ok 7302
194: ok 7303
194: ok 7304
194: ok 7305
194: ok 7306
194: ok 7307
194: ok 7308
194: ok 7309
194: ok 7310
194: ok 7311
194: ok 7312
194: ok 7313
194: ok 7314
194: ok 7315
194: ok 7316
194: ok 7317
194: ok 7318
194: ok 7319
194: ok 7320
194: ok 7321
194: ok 7322
194: ok 7323
194: ok 7324
194: ok 7325
194: ok 7326
194: ok 7327
194: ok 7328
194: ok 7329
194: ok 7330
194: ok 7331
194: ok 7332
194: ok 7333
194: ok 7334
194: ok 7335
194: ok 7336
194: ok 7337
194: ok 7338
194: ok 7339
194: ok 7340
194: ok 7341
194: ok 7342
194: ok 7343
194: ok 7344
194: ok 7345
194: ok 7346
194: ok 7347
194: ok 7348
194: ok 7349
194: ok 7350
194: ok 7351
194: ok 7352
194: ok 7353
194: ok 7354
194: ok 7355
194: ok 7356
194: ok 7357
194: ok 7358
194: ok 7359
194: ok 7360
194: ok 7361
194: ok 7362
194: ok 7363
194: ok 7364
194: ok 7365
194: ok 7366
194: ok 7367
194: ok 7368
194: ok 7369
194: ok 7370
194: ok 7371
194: ok 7372
194: ok 7373
194: ok 7374
194: ok 7375
194: ok 7376
194: ok 7377
194: ok 7378
194: ok 7379
194: ok 7380
194: ok 7381
194: ok 7382
194: ok 7383
194: ok 7384
194: ok 7385
194: ok 7386
194: ok 7387
194: ok 7388
194: ok 7389
194: ok 7390
194: ok 7391
194: ok 7392
194: ok 7393
194: ok 7394
194: ok 7395
194: ok 7396
194: ok 7397
194: ok 7398
194: ok 7399
194: ok 7400
194: ok 7401
194: ok 7402
194: ok 7403
194: ok 7404
194: ok 7405
194: ok 7406
194: ok 7407
194: ok 7408
194: ok 7409
194: ok 7410
194: ok 7411
194: ok 7412
194: ok 7413
194: ok 7414
194: ok 7415
194: ok 7416
194: ok 7417
194: ok 7418
194: ok 7419
194: ok 7420
194: ok 7421
194: ok 7422
194: ok 7423
194: ok 7424
194: ok 7425
194: ok 7426
194: ok 7427
194: ok 7428
194: ok 7429
194: ok 7430
194: ok 7431
194: ok 7432
194: ok 7433
194: ok 7434
194: ok 7435
194: ok 7436
194: ok 7437
194: ok 7438
194: ok 7439
194: ok 7440
194: ok 7441
194: ok 7442
194: ok 7443
194: ok 7444
194: ok 7445
194: ok 7446
194: ok 7447
194: ok 7448
194: ok 7449
194: ok 7450
194: ok 7451
194: ok 7452
194: ok 7453
194: ok 7454
194: ok 7455
194: ok 7456
194: ok 7457
194: ok 7458
194: ok 7459
194: ok 7460
194: ok 7461
194: ok 7462
194: ok 7463
194: ok 7464
194: ok 7465
194: ok 7466
194: ok 7467
194: ok 7468
194: ok 7469
194: ok 7470
194: ok 7471
194: ok 7472
194: ok 7473
194: ok 7474
194: ok 7475
194: ok 7476
194: ok 7477
194: ok 7478
194: ok 7479
194: ok 7480
194: ok 7481
194: ok 7482
194: ok 7483
194: ok 7484
194: ok 7485
194: ok 7486
194: ok 7487
194: ok 7488
194: ok 7489
194: ok 7490
194: ok 7491
194: ok 7492
194: ok 7493
194: ok 7494
194: ok 7495
194: ok 7496
194: ok 7497
194: ok 7498
194: ok 7499
194: ok 7500
194: ok 7501
194: ok 7502
194: ok 7503
194: ok 7504
194: ok 7505
194: ok 7506
194: ok 7507
194: ok 7508
194: ok 7509
194: ok 7510
194: ok 7511
194: ok 7512
194: ok 7513
194: ok 7514
194: ok 7515
194: ok 7516
194: ok 7517
194: ok 7518
194: ok 7519
194: ok 7520
194: ok 7521
194: ok 7522
194: ok 7523
194: ok 7524
194: ok 7525
194: ok 7526
194: ok 7527
194: ok 7528
194: ok 7529
194: ok 7530
194: ok 7531
194: ok 7532
194: ok 7533
194: ok 7534
194: ok 7535
194: ok 7536
194: ok 7537
194: ok 7538
194: ok 7539
194: ok 7540
194: ok 7541
194: ok 7542
194: ok 7543
194: ok 7544
194: ok 7545
194: ok 7546
194: ok 7547
194: ok 7548
194: ok 7549
194: ok 7550
194: ok 7551
194: ok 7552
194: ok 7553
194: ok 7554
194: ok 7555
194: ok 7556
194: ok 7557
194: ok 7558
194: ok 7559
194: ok 7560
194: ok 7561
194: ok 7562
194: ok 7563
194: ok 7564
194: ok 7565
194: ok 7566
194: ok 7567
194: ok 7568
194: ok 7569
194: ok 7570
194: ok 7571
194: ok 7572
194: ok 7573
194: ok 7574
194: ok 7575
194: ok 7576
194: ok 7577
194: ok 7578
194: ok 7579
194: ok 7580
194: ok 7581
194: ok 7582
194: ok 7583
194: ok 7584
194: ok 7585
194: ok 7586
194: ok 7587
194: ok 7588
194: ok 7589
194: ok 7590
194: ok 7591
194: ok 7592
194: ok 7593
194: ok 7594
194: ok 7595
194: ok 7596
194: ok 7597
194: ok 7598
194: ok 7599
194: ok 7600
194: ok 7601
194: ok 7602
194: ok 7603
194: ok 7604
194: ok 7605
194: ok 7606
194: ok 7607
194: ok 7608
194: ok 7609
194: ok 7610
194: ok 7611
194: ok 7612
194: ok 7613
194: ok 7614
194: ok 7615
194: ok 7616
194: ok 7617
194: ok 7618
194: ok 7619
194: ok 7620
194: ok 7621
194: ok 7622
194: ok 7623
194: ok 7624
194: ok 7625
194: ok 7626
194: ok 7627
194: ok 7628
194: ok 7629
194: ok 7630
194: ok 7631
194: ok 7632
194: ok 7633
194: ok 7634
194: ok 7635
194: ok 7636
194: ok 7637
194: ok 7638
194: ok 7639
194: ok 7640
194: ok 7641
194: ok 7642
194: ok 7643
194: ok 7644
194: ok 7645
194: ok 7646
194: ok 7647
194: ok 7648
194: ok 7649
194: ok 7650
194: ok 7651
194: ok 7652
194: ok 7653
194: ok 7654
194: ok 7655
194: ok 7656
194: ok 7657
194: ok 7658
194: ok 7659
194: ok 7660
194: ok 7661
194: ok 7662
194: ok 7663
194: ok 7664
194: ok 7665
194: ok 7666
194: ok 7667
194: ok 7668
194: ok 7669
194: ok 7670
194: ok 7671
194: ok 7672
194: ok 7673
194: ok 7674
194: ok 7675
194: ok 7676
194: ok 7677
194: ok 7678
194: ok 7679
194: ok 7680
194: ok 7681
194: ok 7682
194: ok 7683
194: ok 7684
194: ok 7685
194: ok 7686
194: ok 7687
194: ok 7688
194: ok 7689
194: ok 7690
194: ok 7691
194: ok 7692
194: ok 7693
194: ok 7694
194: ok 7695
194: ok 7696
194: ok 7697
194: ok 7698
194: ok 7699
194: ok 7700
194: ok 7701
194: ok 7702
194: ok 7703
194: ok 7704
194: ok 7705
194: ok 7706
194: ok 7707
194: ok 7708
194: ok 7709
194: ok 7710
194: ok 7711
194: ok 7712
194: ok 7713
194: ok 7714
194: ok 7715
194: ok 7716
194: ok 7717
194: ok 7718
194: ok 7719
194: ok 7720
194: ok 7721
194: ok 7722
194: ok 7723
194: ok 7724
194: ok 7725
194: ok 7726
194: ok 7727
194: ok 7728
194: ok 7729
194: ok 7730
194: ok 7731
194: ok 7732
194: ok 7733
194: ok 7734
194: ok 7735
194: ok 7736
194: ok 7737
194: ok 7738
194: ok 7739
194: ok 7740
194: ok 7741
194: ok 7742
194: ok 7743
194: ok 7744
194: ok 7745
194: ok 7746
194: ok 7747
194: ok 7748
194: ok 7749
194: ok 7750
194: ok 7751
194: ok 7752
194: ok 7753
194: ok 7754
194: ok 7755
194: ok 7756
194: ok 7757
194: ok 7758
194: ok 7759
194: ok 7760
194: ok 7761
194: ok 7762
194: ok 7763
194: ok 7764
194: ok 7765
194: ok 7766
194: ok 7767
194: ok 7768
194: ok 7769
194: ok 7770
194: ok 7771
194: ok 7772
194: ok 7773
194: ok 7774
194: ok 7775
194: ok 7776
194: ok 7777
194: ok 7778
194: ok 7779
194: ok 7780
194: ok 7781
194: ok 7782
194: ok 7783
194: ok 7784
194: ok 7785
194: ok 7786
194: ok 7787
194: ok 7788
194: ok 7789
194: ok 7790
194: ok 7791
194: ok 7792
194: ok 7793
194: ok 7794
194: ok 7795
194: ok 7796
194: ok 7797
194: ok 7798
194: ok 7799
194: ok 7800
194: ok 7801
194: ok 7802
194: ok 7803
194: ok 7804
194: ok 7805
194: ok 7806
194: ok 7807
194: ok 7808
194: ok 7809
194: ok 7810
194: ok 7811
194: ok 7812
194: ok 7813
194: ok 7814
194: ok 7815
194: ok 7816
194: ok 7817
194: ok 7818
194: ok 7819
194: ok 7820
194: ok 7821
194: ok 7822
194: ok 7823
194: ok 7824
194: ok 7825
194: ok 7826
194: ok 7827
194: ok 7828
194: ok 7829
194: ok 7830
194: ok 7831
194: ok 7832
194: ok 7833
194: ok 7834
194: ok 7835
194: ok 7836
194: ok 7837
194: ok 7838
194: ok 7839
194: ok 7840
194: ok 7841
194: ok 7842
194: ok 7843
194: ok 7844
194: ok 7845
194: ok 7846
194: ok 7847
194: ok 7848
194: ok 7849
194: ok 7850
194: ok 7851
194: ok 7852
194: ok 7853
194: ok 7854
194: ok 7855
194: ok 7856
194: ok 7857
194: ok 7858
194: ok 7859
194: ok 7860
194: ok 7861
194: ok 7862
194: ok 7863
194: ok 7864
194: ok 7865
194: ok 7866
194: ok 7867
194: ok 7868
194: ok 7869
194: ok 7870
194: ok 7871
194: ok 7872
194: ok 7873
194: ok 7874
194: ok 7875
194: ok 7876
194: ok 7877
194: ok 7878
194: ok 7879
194: ok 7880
194: ok 7881
194: ok 7882
194: ok 7883
194: ok 7884
194: ok 7885
194: ok 7886
194: ok 7887
194: ok 7888
194: ok 7889
194: ok 7890
194: ok 7891
194: ok 7892
194: ok 7893
194: ok 7894
194: ok 7895
194: ok 7896
194: ok 7897
194: ok 7898
194: ok 7899
194: ok 7900
194: ok 7901
194: ok 7902
194: ok 7903
194: ok 7904
194: ok 7905
194: ok 7906
194: ok 7907
194: ok 7908
194: ok 7909
194: ok 7910
194: ok 7911
194: ok 7912
194: ok 7913
194: ok 7914
194: ok 7915
194: ok 7916
194: ok 7917
194: ok 7918
194: ok 7919
194: ok 7920
194: ok 7921
194: ok 7922
194: ok 7923
194: ok 7924
194: ok 7925
194: ok 7926
194: ok 7927
194: ok 7928
194: ok 7929
194: ok 7930
194: ok 7931
194: ok 7932
194: ok 7933
194: ok 7934
194: ok 7935
194: ok 7936
194: ok 7937
194: ok 7938
194: ok 7939
194: ok 7940
194: ok 7941
194: ok 7942
194: ok 7943
194: ok 7944
194: ok 7945
194: ok 7946
194: ok 7947
194: ok 7948
194: ok 7949
194: ok 7950
194: ok 7951
194: ok 7952
194: ok 7953
194: ok 7954
194: ok 7955
194: ok 7956
194: ok 7957
194: ok 7958
194: ok 7959
194: ok 7960
194: ok 7961
194: ok 7962
194: ok 7963
194: ok 7964
194: ok 7965
194: ok 7966
194: ok 7967
194: ok 7968
194: ok 7969
194: ok 7970
194: ok 7971
194: ok 7972
194: ok 7973
194: ok 7974
194: ok 7975
194: ok 7976
194: ok 7977
194: ok 7978
194: ok 7979
194: ok 7980
194: ok 7981
194: ok 7982
194: ok 7983
194: ok 7984
194: ok 7985
194: ok 7986
194: ok 7987
194: ok 7988
194: ok 7989
194: ok 7990
194: ok 7991
194: ok 7992
194: ok 7993
194: ok 7994
194: ok 7995
194: ok 7996
194: ok 7997
194: ok 7998
194: ok 7999
194: ok 8000
194: ok 8001
194: ok 8002
194: ok 8003
194: ok 8004
194: ok 8005
194: ok 8006
194: ok 8007
194: ok 8008
194: ok 8009
194: ok 8010
194: ok 8011
194: ok 8012
194: ok 8013
194: ok 8014
194: ok 8015
194: ok 8016
194: ok 8017
194: ok 8018
194: ok 8019
194: ok 8020
194: ok 8021
194: ok 8022
194: ok 8023
194: ok 8024
194: ok 8025
194: ok 8026
194: ok 8027
194: ok 8028
194: ok 8029
194: ok 8030
194: ok 8031
194: ok 8032
194: ok 8033
194: ok 8034
194: ok 8035
194: ok 8036
194: ok 8037
194: ok 8038
194: ok 8039
194: ok 8040
194: ok 8041
194: ok 8042
194: ok 8043
194: ok 8044
194: ok 8045
194: ok 8046
194: ok 8047
194: ok 8048
194: ok 8049
194: ok 8050
194: ok 8051
194: ok 8052
194: ok 8053
194: ok 8054
194: ok 8055
194: ok 8056
194: ok 8057
194: ok 8058
194: ok 8059
194: ok 8060
194: ok 8061
194: ok 8062
194: ok 8063
194: ok 8064
194: ok 8065
194: ok 8066
194: ok 8067
194: ok 8068
194: ok 8069
194: ok 8070
194: ok 8071
194: ok 8072
194: ok 8073
194: ok 8074
194: ok 8075
194: ok 8076
194: ok 8077
194: ok 8078
194: ok 8079
194: ok 8080
194: ok 8081
194: ok 8082
194: ok 8083
194: ok 8084
194: ok 8085
194: ok 8086
194: ok 8087
194: ok 8088
194: ok 8089
194: ok 8090
194: ok 8091
194: ok 8092
194: ok 8093
194: ok 8094
194: ok 8095
194: ok 8096
194: ok 8097
194: ok 8098
194: ok 8099
194: ok 8100
194: ok 8101
194: ok 8102
194: ok 8103
194: ok 8104
194: ok 8105
194: ok 8106
194: ok 8107
194: ok 8108
194: ok 8109
194: ok 8110
194: ok 8111
194: ok 8112
194: ok 8113
194: ok 8114
194: ok 8115
194: ok 8116
194: ok 8117
194: ok 8118
194: ok 8119
194: ok 8120
194: ok 8121
194: ok 8122
194: ok 8123
194: ok 8124
194: ok 8125
194: ok 8126
194: ok 8127
194: ok 8128
194: ok 8129
194: ok 8130
194: ok 8131
194: ok 8132
194: ok 8133
194: ok 8134
194: ok 8135
194: ok 8136
194: ok 8137
194: ok 8138
194: ok 8139
194: ok 8140
194: ok 8141
194: ok 8142
194: ok 8143
194: ok 8144
194: ok 8145
194: ok 8146
194: ok 8147
194: ok 8148
194: ok 8149
194: ok 8150
194: ok 8151
194: ok 8152
194: ok 8153
194: ok 8154
194: ok 8155
194: ok 8156
194: ok 8157
194: ok 8158
194: ok 8159
194: ok 8160
194: ok 8161
194: ok 8162
194: ok 8163
194: ok 8164
194: ok 8165
194: ok 8166
194: ok 8167
194: ok 8168
194: ok 8169
194: ok 8170
194: ok 8171
194: ok 8172
194: ok 8173
194: ok 8174
194: ok 8175
194: ok 8176
194: ok 8177
194: ok 8178
194: ok 8179
194: ok 8180
194: ok 8181
194: ok 8182
194: ok 8183
194: ok 8184
194: ok 8185
194: ok 8186
194: ok 8187
194: ok 8188
194: ok 8189
194: ok 8190
194: ok 8191
194: ok 8192
194: ok 8193
194: ok 8194
194: ok 8195
194: ok 8196
194: ok 8197
194: ok 8198
194: ok 8199
194: ok 8200
194: ok 8201
194: ok 8202
194: ok 8203
194: ok 8204
194: ok 8205
194: ok 8206
194: ok 8207
194: ok 8208
194: ok 8209
194: ok 8210
194: ok 8211
194: ok 8212
194: ok 8213
194: ok 8214
194: ok 8215
194: ok 8216
194: ok 8217
194: ok 8218
194: ok 8219
194: ok 8220
194: ok 8221
194: ok 8222
194: ok 8223
194: ok 8224
194: ok 8225
194: ok 8226
194: ok 8227
194: ok 8228
194: ok 8229
194: ok 8230
194: ok 8231
194: ok 8232
194: ok 8233
194: ok 8234
194: ok 8235
194: ok 8236
194: ok 8237
194: ok 8238
194: ok 8239
194: ok 8240
194: ok 8241
194: ok 8242
194: ok 8243
194: ok 8244
194: ok 8245
194: ok 8246
194: ok 8247
194: ok 8248
194: ok 8249
194: ok 8250
194: ok 8251
194: ok 8252
194: ok 8253
194: ok 8254
194: ok 8255
194: ok 8256
194: ok 8257
194: ok 8258
194: ok 8259
194: ok 8260
194: ok 8261
194: ok 8262
194: ok 8263
194: ok 8264
194: ok 8265
194: ok 8266
194: ok 8267
194: ok 8268
194: ok 8269
194: ok 8270
194: ok 8271
194: ok 8272
194: ok 8273
194: ok 8274
194: ok 8275
194: ok 8276
194: ok 8277
194: ok 8278
194: ok 8279
194: ok 8280
194: ok 8281
194: ok 8282
194: ok 8283
194: ok 8284
194: ok 8285
194: ok 8286
194: ok 8287
194: ok 8288
194: ok 8289
194: ok 8290
194: ok 8291
194: ok 8292
194: ok 8293
194: ok 8294
194: ok 8295
194: ok 8296
194: ok 8297
194: ok 8298
194: ok 8299
194: ok 8300
194: ok 8301
194: ok 8302
194: ok 8303
194: ok 8304
194: ok 8305
194: ok 8306
194: ok 8307
194: ok 8308
194: ok 8309
194: ok 8310
194: ok 8311
194: ok 8312
194: ok 8313
194: ok 8314
194: ok 8315
194: ok 8316
194: ok 8317
194: ok 8318
194: ok 8319
194: ok 8320
194: ok 8321
194: ok 8322
194: ok 8323
194: ok 8324
194: ok 8325
194: ok 8326
194: ok 8327
194: ok 8328
194: ok 8329
194: ok 8330
194: ok 8331
194: ok 8332
194: ok 8333
194: ok 8334
194: ok 8335
194: ok 8336
194: ok 8337
194: ok 8338
194: ok 8339
194: ok 8340
194: ok 8341
194: ok 8342
194: ok 8343
194: ok 8344
194: ok 8345
194: ok 8346
194: ok 8347
194: ok 8348
194: ok 8349
194: ok 8350
194: ok 8351
194: ok 8352
194: ok 8353
194: ok 8354
194: ok 8355
194: ok 8356
194: ok 8357
194: ok 8358
194: ok 8359
194: ok 8360
194: ok 8361
194: ok 8362
194: ok 8363
194: ok 8364
194: ok 8365
194: ok 8366
194: ok 8367
194: ok 8368
194: ok 8369
194: ok 8370
194: ok 8371
194: ok 8372
194: ok 8373
194: ok 8374
194: ok 8375
194: ok 8376
194: ok 8377
194: ok 8378
194: ok 8379
194: ok 8380
194: ok 8381
194: ok 8382
194: ok 8383
194: ok 8384
194: ok 8385
194: ok 8386
194: ok 8387
194: ok 8388
194: ok 8389
194: ok 8390
194: ok 8391
194: ok 8392
194: ok 8393
194: ok 8394
194: ok 8395
194: ok 8396
194: ok 8397
194: ok 8398
194: ok 8399
194: ok 8400
194: ok 8401
194: ok 8402
194: ok 8403
194: ok 8404
194: ok 8405
194: ok 8406
194: ok 8407
194: ok 8408
194: ok 8409
194: ok 8410
194: ok 8411
194: ok 8412
194: ok 8413
194: ok 8414
194: ok 8415
194: ok 8416
194: ok 8417
194: ok 8418
194: ok 8419
194: ok 8420
194: ok 8421
194: ok 8422
194: ok 8423
194: ok 8424
194: ok 8425
194: ok 8426
194: ok 8427
194: ok 8428
194: ok 8429
194: ok 8430
194: ok 8431
194: ok 8432
194: ok 8433
194: ok 8434
194: ok 8435
194: ok 8436
194: ok 8437
194: ok 8438
194: ok 8439
194: ok 8440
194: ok 8441
194: ok 8442
194: ok 8443
194: ok 8444
194: ok 8445
194: ok 8446
194: ok 8447
194: ok 8448
194: ok 8449
194: ok 8450
194: ok 8451
194: ok 8452
194: ok 8453
194: ok 8454
194: ok 8455
194: ok 8456
194: ok 8457
194: ok 8458
194: ok 8459
194: ok 8460
194: ok 8461
194: ok 8462
194: ok 8463
194: ok 8464
194: ok 8465
194: ok 8466
194: ok 8467
194: ok 8468
194: ok 8469
194: ok 8470
194: ok 8471
194: ok 8472
194: ok 8473
194: ok 8474
194: ok 8475
194: ok 8476
194: ok 8477
194: ok 8478
194: ok 8479
194: ok 8480
194: ok 8481
194: ok 8482
194: ok 8483
194: ok 8484
194: ok 8485
194: ok 8486
194: ok 8487
194: ok 8488
194: ok 8489
194: ok 8490
194: ok 8491
194: ok 8492
194: ok 8493
194: ok 8494
194: ok 8495
194: ok 8496
194: ok 8497
194: ok 8498
194: ok 8499
194: ok 8500
194: ok 8501
194: ok 8502
194: ok 8503
194: ok 8504
194: ok 8505
194: ok 8506
194: ok 8507
194: ok 8508
194: ok 8509
194: ok 8510
194: ok 8511
194: ok 8512
194: ok 8513
194: ok 8514
194: ok 8515
194: ok 8516
194: ok 8517
194: ok 8518
194: ok 8519
194: ok 8520
194: ok 8521
194: ok 8522
194: ok 8523
194: ok 8524
194: ok 8525
194: ok 8526
194: ok 8527
194: ok 8528
194: ok 8529
194: ok 8530
194: ok 8531
194: ok 8532
194: ok 8533
194: ok 8534
194: ok 8535
194: ok 8536
194: ok 8537
194: ok 8538
194: ok 8539
194: ok 8540
194: ok 8541
194: ok 8542
194: ok 8543
194: ok 8544
194: ok 8545
194: ok 8546
194: ok 8547
194: ok 8548
194: ok 8549
194: ok 8550
194: ok 8551
194: ok 8552
194: ok 8553
194: ok 8554
194: ok 8555
194: ok 8556
194: ok 8557
194: ok 8558
194: ok 8559
194: ok 8560
194: ok 8561
194: ok 8562
194: ok 8563
194: ok 8564
194: ok 8565
194: ok 8566
194: ok 8567
194: ok 8568
194: ok 8569
194: ok 8570
194: ok 8571
194: ok 8572
194: ok 8573
194: ok 8574
194: ok 8575
194: ok 8576
194: ok 8577
194: ok 8578
194: ok 8579
194: ok 8580
194: ok 8581
194: ok 8582
194: ok 8583
194: ok 8584
194: ok 8585
194: ok 8586
194: ok 8587
194: ok 8588
194: ok 8589
194: ok 8590
194: ok 8591
194: ok 8592
194: ok 8593
194: ok 8594
194: ok 8595
194: ok 8596
194: ok 8597
194: ok 8598
194: ok 8599
194: ok 8600
194: ok 8601
194: ok 8602
194: ok 8603
194: ok 8604
194: ok 8605
194: ok 8606
194: ok 8607
194: ok 8608
194: ok 8609
194: ok 8610
194: ok 8611
194: ok 8612
194: ok 8613
194: ok 8614
194: ok 8615
194: ok 8616
194: ok 8617
194: ok 8618
194: ok 8619
194: ok 8620
194: ok 8621
194: ok 8622
194: ok 8623
194: ok 8624
194: ok 8625
194: ok 8626
194: ok 8627
194: ok 8628
194: ok 8629
194: ok 8630
194: ok 8631
194: ok 8632
194: ok 8633
194: ok 8634
194: ok 8635
194: ok 8636
194: ok 8637
194: ok 8638
194: ok 8639
194: ok 8640
194: ok 8641
194: ok 8642
194: ok 8643
194: ok 8644
194: ok 8645
194: ok 8646
194: ok 8647
194: ok 8648
194: ok 8649
194: ok 8650
194: ok 8651
194: ok 8652
194: ok 8653
194: ok 8654
194: ok 8655
194: ok 8656
194: ok 8657
194: ok 8658
194: ok 8659
194: ok 8660
194: ok 8661
194: ok 8662
194: ok 8663
194: ok 8664
194: ok 8665
194: ok 8666
194: ok 8667
194: ok 8668
194: ok 8669
194: ok 8670
194: ok 8671
194: ok 8672
194: ok 8673
194: ok 8674
194: ok 8675
194: ok 8676
194: ok 8677
194: ok 8678
194: ok 8679
194: ok 8680
194: ok 8681
194: ok 8682
194: ok 8683
194: ok 8684
194: ok 8685
194: ok 8686
194: ok 8687
194: ok 8688
194: ok 8689
194: ok 8690
194: ok 8691
194: ok 8692
194: ok 8693
194: ok 8694
194: ok 8695
194: ok 8696
194: ok 8697
194: ok 8698
194: ok 8699
194: ok 8700
194: ok 8701
194: ok 8702
194: ok 8703
194: ok 8704
194: ok 8705
194: ok 8706
194: ok 8707
194: ok 8708
194: ok 8709
194: ok 8710
194: ok 8711
194: ok 8712
194: ok 8713
194: ok 8714
194: ok 8715
194: ok 8716
194: ok 8717
194: ok 8718
194: ok 8719
194: ok 8720
194: ok 8721
194: ok 8722
194: ok 8723
194: ok 8724
194: ok 8725
194: ok 8726
194: ok 8727
194: ok 8728
194: ok 8729
194: ok 8730
194: ok 8731
194: ok 8732
194: ok 8733
194: ok 8734
194: ok 8735
194: ok 8736
194: ok 8737
194: ok 8738
194: ok 8739
194: ok 8740
194: ok 8741
194: ok 8742
194: ok 8743
194: ok 8744
194: ok 8745
194: ok 8746
194: ok 8747
194: ok 8748
194: ok 8749
194: ok 8750
194: ok 8751
194: ok 8752
194: ok 8753
194: ok 8754
194: ok 8755
194: ok 8756
194: ok 8757
194: ok 8758
194: ok 8759
194: ok 8760
194: ok 8761
194: ok 8762
194: ok 8763
194: ok 8764
194: ok 8765
194: ok 8766
194: ok 8767
194: ok 8768
194: ok 8769
194: ok 8770
194: ok 8771
194: ok 8772
194: ok 8773
194: ok 8774
194: ok 8775
194: ok 8776
194: ok 8777
194: ok 8778
194: ok 8779
194: ok 8780
194: ok 8781
194: ok 8782
194: ok 8783
194: ok 8784
194: ok 8785
194: ok 8786
194: ok 8787
194: ok 8788
194: ok 8789
194: ok 8790
194: ok 8791
194: ok 8792
194: ok 8793
194: ok 8794
194: ok 8795
194: ok 8796
194: ok 8797
194: ok 8798
194: ok 8799
194: ok 8800
194: ok 8801
194: ok 8802
194: ok 8803
194: ok 8804
194: ok 8805
194: ok 8806
194: ok 8807
194: ok 8808
194: ok 8809
194: ok 8810
194: ok 8811
194: ok 8812
194: ok 8813
194: ok 8814
194: ok 8815
194: ok 8816
194: ok 8817
194: ok 8818
194: ok 8819
194: ok 8820
194: ok 8821
194: ok 8822
194: ok 8823
194: ok 8824
194: ok 8825
194: ok 8826
194: ok 8827
194: ok 8828
194: ok 8829
194: ok 8830
194: ok 8831
194: ok 8832
194: ok 8833
194: ok 8834
194: ok 8835
194: ok 8836
194: ok 8837
194: ok 8838
194: ok 8839
194: ok 8840
194: ok 8841
194: ok 8842
194: ok 8843
194: ok 8844
194: ok 8845
194: ok 8846
194: ok 8847
194: ok 8848
194: ok 8849
194: ok 8850
194: ok 8851
194: ok 8852
194: ok 8853
194: ok 8854
194: ok 8855
194: ok 8856
194: ok 8857
194: ok 8858
194: ok 8859
194: ok 8860
194: ok 8861
194: ok 8862
194: ok 8863
194: ok 8864
194: ok 8865
194: ok 8866
194: ok 8867
194: ok 8868
194: ok 8869
194: ok 8870
194: ok 8871
194: ok 8872
194: ok 8873
194: ok 8874
194: ok 8875
194: ok 8876
194: ok 8877
194: ok 8878
194: ok 8879
194: ok 8880
194: ok 8881
194: ok 8882
194: ok 8883
194: ok 8884
194: ok 8885
194: ok 8886
194: ok 8887
194: ok 8888
194: ok 8889
194: ok 8890
194: ok 8891
194: ok 8892
194: ok 8893
194: ok 8894
194: ok 8895
194: ok 8896
194: ok 8897
194: ok 8898
194: ok 8899
194: ok 8900
194: ok 8901
194: ok 8902
194: ok 8903
194: ok 8904
194: ok 8905
194: ok 8906
194: ok 8907
194: ok 8908
194: ok 8909
194: ok 8910
194: ok 8911
194: ok 8912
194: ok 8913
194: ok 8914
194: ok 8915
194: ok 8916
194: ok 8917
194: ok 8918
194: ok 8919
194: ok 8920
194: ok 8921
194: ok 8922
194: ok 8923
194: ok 8924
194: ok 8925
194: ok 8926
194: ok 8927
194: ok 8928
194: ok 8929
194: ok 8930
194: ok 8931
194: ok 8932
194: ok 8933
194: ok 8934
194: ok 8935
194: ok 8936
194: ok 8937
194: ok 8938
194: ok 8939
194: ok 8940
194: ok 8941
194: ok 8942
194: ok 8943
194: ok 8944
194: ok 8945
194: ok 8946
194: ok 8947
194: ok 8948
194: ok 8949
194: ok 8950
194: ok 8951
194: ok 8952
194: ok 8953
194: ok 8954
194: ok 8955
194: ok 8956
194: ok 8957
194: ok 8958
194: ok 8959
194: ok 8960
194: ok 8961
194: ok 8962
194: ok 8963
194: ok 8964
194: ok 8965
194: ok 8966
194: ok 8967
194: ok 8968
194: ok 8969
194: ok 8970
194: ok 8971
194: ok 8972
194: ok 8973
194: ok 8974
194: ok 8975
194: ok 8976
194: ok 8977
194: ok 8978
194: ok 8979
194: ok 8980
194: ok 8981
194: ok 8982
194: ok 8983
194: ok 8984
194: ok 8985
194: ok 8986
194: ok 8987
194: ok 8988
194: ok 8989
194: ok 8990
194: ok 8991
194: ok 8992
194: ok 8993
194: ok 8994
194: ok 8995
194: ok 8996
194: ok 8997
194: ok 8998
194: ok 8999
194: ok 9000
194: ok 9001
194: ok 9002
194: ok 9003
194: ok 9004
194: ok 9005
194: ok 9006
194: ok 9007
194: ok 9008
194: ok 9009
194: ok 9010
194: ok 9011
194: ok 9012
194: ok 9013
194: ok 9014
194: ok 9015
194: ok 9016
194: ok 9017
194: ok 9018
194: ok 9019
194: ok 9020
194: ok 9021
194: ok 9022
194: ok 9023
194: ok 9024
194: ok 9025
194: ok 9026
194: ok 9027
194: ok 9028
194: ok 9029
194: ok 9030
194: ok 9031
194: ok 9032
194: ok 9033
194: ok 9034
194: ok 9035
194: ok 9036
194: ok 9037
194: ok 9038
194: ok 9039
194: ok 9040
194: ok 9041
194: ok 9042
194: ok 9043
194: ok 9044
194: ok 9045
194: ok 9046
194: ok 9047
194: ok 9048
194: ok 9049
194: ok 9050
194: ok 9051
194: ok 9052
194: ok 9053
194: ok 9054
194: ok 9055
194: ok 9056
194: ok 9057
194: ok 9058
194: ok 9059
194: ok 9060
194: ok 9061
194: ok 9062
194: ok 9063
194: ok 9064
194: ok 9065
194: ok 9066
194: ok 9067
194: ok 9068
194: ok 9069
194: ok 9070
194: ok 9071
194: ok 9072
194: ok 9073
194: ok 9074
194: ok 9075
194: ok 9076
194: ok 9077
194: ok 9078
194: ok 9079
194: ok 9080
194: ok 9081
194: ok 9082
194: ok 9083
194: ok 9084
194: ok 9085
194: ok 9086
194: ok 9087
194: ok 9088
194: ok 9089
194: ok 9090
194: ok 9091
194: ok 9092
194: ok 9093
194: ok 9094
194: ok 9095
194: ok 9096
194: ok 9097
194: ok 9098
194: ok 9099
194: ok 9100
194: ok 9101
194: ok 9102
194: ok 9103
194: ok 9104
194: ok 9105
194: ok 9106
194: ok 9107
194: ok 9108
194: ok 9109
194: ok 9110
194: ok 9111
194: ok 9112
194: ok 9113
194: ok 9114
194: ok 9115
194: ok 9116
194: ok 9117
194: ok 9118
194: ok 9119
194: ok 9120
194: ok 9121
194: ok 9122
194: ok 9123
194: ok 9124
194: ok 9125
194: ok 9126
194: ok 9127
194: ok 9128
194: ok 9129
194: ok 9130
194: ok 9131
194: ok 9132
194: ok 9133
194: ok 9134
194: ok 9135
194: ok 9136
194: ok 9137
194: ok 9138
194: ok 9139
194: ok 9140
194: ok 9141
194: ok 9142
194: ok 9143
194: ok 9144
194: ok 9145
194: ok 9146
194: ok 9147
194: ok 9148
194: ok 9149
194: ok 9150
194: ok 9151
194: ok 9152
194: ok 9153
194: ok 9154
194: ok 9155
194: ok 9156
194: ok 9157
194: ok 9158
194: ok 9159
194: ok 9160
194: ok 9161
194: ok 9162
194: ok 9163
194: ok 9164
194: ok 9165
194: ok 9166
194: ok 9167
194: ok 9168
194: ok 9169
194: ok 9170
194: ok 9171
194: ok 9172
194: ok 9173
194: ok 9174
194: ok 9175
194: ok 9176
194: ok 9177
194: ok 9178
194: ok 9179
194: ok 9180
194: ok 9181
194: ok 9182
194: ok 9183
194: ok 9184
194: ok 9185
194: ok 9186
194: ok 9187
194: ok 9188
194: ok 9189
194: ok 9190
194: ok 9191
194: ok 9192
194: ok 9193
194: ok 9194
194: ok 9195
194: ok 9196
194: ok 9197
194: ok 9198
194: ok 9199
194: ok 9200
194: ok 9201
194: ok 9202
194: ok 9203
194: ok 9204
194: ok 9205
194: ok 9206
194: ok 9207
194: ok 9208
194: ok 9209
194: ok 9210
194: ok 9211
194: ok 9212
194: ok 9213
194: ok 9214
194: ok 9215
194: ok 9216
194: ok 9217
194: ok 9218
194: ok 9219
194: ok 9220
194: ok 9221
194: ok 9222
194: ok 9223
194: ok 9224
194: ok 9225
194: ok 9226
194: ok 9227
194: ok 9228
194: ok 9229
194: ok 9230
194: ok 9231
194: ok 9232
194: ok 9233
194: ok 9234
194: ok 9235
194: ok 9236
194: ok 9237
194: ok 9238
194: ok 9239
194: ok 9240
194: ok 9241
194: ok 9242
194: ok 9243
194: ok 9244
194: ok 9245
194: ok 9246
194: ok 9247
194: ok 9248
194: ok 9249
194: ok 9250
194: ok 9251
194: ok 9252
194: ok 9253
194: ok 9254
194: ok 9255
194: ok 9256
194: ok 9257
194: ok 9258
194: ok 9259
194: ok 9260
194: ok 9261
194: ok 9262
194: ok 9263
194: ok 9264
194: ok 9265
194: ok 9266
194: ok 9267
194: ok 9268
194: ok 9269
194: ok 9270
194: ok 9271
194: ok 9272
194: ok 9273
194: ok 9274
194: ok 9275
194: ok 9276
194: ok 9277
194: ok 9278
194: ok 9279
194: ok 9280
194: ok 9281
194: ok 9282
194: ok 9283
194: ok 9284
194: ok 9285
194: ok 9286
194: ok 9287
194: ok 9288
194: ok 9289
194: ok 9290
194: ok 9291
194: ok 9292
194: ok 9293
194: ok 9294
194: ok 9295
194: ok 9296
194: ok 9297
194: ok 9298
194: ok 9299
194: ok 9300
194: ok 9301
194: ok 9302
194: ok 9303
194: ok 9304
194: ok 9305
194: ok 9306
194: ok 9307
194: ok 9308
194: ok 9309
194: ok 9310
194: ok 9311
194: ok 9312
194: ok 9313
194: ok 9314
194: ok 9315
194: ok 9316
194: ok 9317
194: ok 9318
194: ok 9319
194: ok 9320
194: ok 9321
194: ok 9322
194: ok 9323
194: ok 9324
194: ok 9325
194: ok 9326
194: ok 9327
194: ok 9328
194: ok 9329
194: ok 9330
194: ok 9331
194: ok 9332
194: ok 9333
194: ok 9334
194: ok 9335
194: ok 9336
194: ok 9337
194: ok 9338
194: ok 9339
194: ok 9340
194: ok 9341
194: ok 9342
194: ok 9343
194: ok 9344
194: ok 9345
194: ok 9346
194: ok 9347
194: ok 9348
194: ok 9349
194: ok 9350
194: ok 9351
194: ok 9352
194: ok 9353
194: ok 9354
194: ok 9355
194: ok 9356
194: ok 9357
194: ok 9358
194: ok 9359
194: ok 9360
194: ok 9361
194: ok 9362
194: ok 9363
194: ok 9364
194: ok 9365
194: ok 9366
194: ok 9367
194: ok 9368
194: ok 9369
194: ok 9370
194: ok 9371
194: ok 9372
194: ok 9373
194: ok 9374
194: ok 9375
194: ok 9376
194: ok 9377
194: ok 9378
194: ok 9379
194: ok 9380
194: ok 9381
194: ok 9382
194: ok 9383
194: ok 9384
194: ok 9385
194: ok 9386
194: ok 9387
194: ok 9388
194: ok 9389
194: ok 9390
194: ok 9391
194: ok 9392
194: ok 9393
194: ok 9394
194: ok 9395
194: ok 9396
194: ok 9397
194: ok 9398
194: ok 9399
194: ok 9400
194: ok 9401
194: ok 9402
194: ok 9403
194: ok 9404
194: ok 9405
194: ok 9406
194: ok 9407
194: ok 9408
194: ok 9409
194: ok 9410
194: ok 9411
194: ok 9412
194: ok 9413
194: ok 9414
194: ok 9415
194: ok 9416
194: ok 9417
194: ok 9418
194: ok 9419
194: ok 9420
194: ok 9421
194: ok 9422
194: ok 9423
194: ok 9424
194: ok 9425
194: ok 9426
194: ok 9427
194: ok 9428
194: ok 9429
194: ok 9430
194: ok 9431
194: ok 9432
194: ok 9433
194: ok 9434
194: ok 9435
194: ok 9436
194: ok 9437
194: ok 9438
194: ok 9439
194: ok 9440
194: ok 9441
194: ok 9442
194: ok 9443
194: ok 9444
194: ok 9445
194: ok 9446
194: ok 9447
194: ok 9448
194: ok 9449
194: ok 9450
194: ok 9451
194: ok 9452
194: ok 9453
194: ok 9454
194: ok 9455
194: ok 9456
194: ok 9457
194: ok 9458
194: ok 9459
194: ok 9460
194: ok 9461
194: ok 9462
194: ok 9463
194: ok 9464
194: ok 9465
194: ok 9466
194: ok 9467
194: ok 9468
194: ok 9469
194: ok 9470
194: ok 9471
194: ok 9472
194: ok 9473
194: ok 9474
194: ok 9475
194: ok 9476
194: ok 9477
194: ok 9478
194: ok 9479
194: ok 9480
194: ok 9481
194: ok 9482
194: ok 9483
194: ok 9484
194: ok 9485
194: ok 9486
194: ok 9487
194: ok 9488
194: ok 9489
194: ok 9490
194: ok 9491
194: ok 9492
194: ok 9493
194: ok 9494
194: ok 9495
194: ok 9496
194: ok 9497
194: ok 9498
194: ok 9499
194: ok 9500
194: ok 9501
194: ok 9502
194: ok 9503
194: ok 9504
194: ok 9505
194: ok 9506
194: ok 9507
194: ok 9508
194: ok 9509
194: ok 9510
194: ok 9511
194: ok 9512
194: ok 9513
194: ok 9514
194: ok 9515
194: ok 9516
194: ok 9517
194: ok 9518
194: ok 9519
194: ok 9520
194: ok 9521
194: ok 9522
194: ok 9523
194: ok 9524
194: ok 9525
194: ok 9526
194: ok 9527
194: ok 9528
194: ok 9529
194: ok 9530
194: ok 9531
194: ok 9532
194: ok 9533
194: ok 9534
194: ok 9535
194: ok 9536
194: ok 9537
194: ok 9538
194: ok 9539
194: ok 9540
194: ok 9541
194: ok 9542
194: ok 9543
194: ok 9544
194: ok 9545
194: ok 9546
194: ok 9547
194: ok 9548
194: ok 9549
194: ok 9550
194: ok 9551
194: ok 9552
194: ok 9553
194: ok 9554
194: ok 9555
194: ok 9556
194: ok 9557
194: ok 9558
194: ok 9559
194: ok 9560
194: ok 9561
194: ok 9562
194: ok 9563
194: ok 9564
194: ok 9565
194: ok 9566
194: ok 9567
194: ok 9568
194: ok 9569
194: ok 9570
194: ok 9571
194: ok 9572
194: ok 9573
194: ok 9574
194: ok 9575
194: ok 9576
194: ok 9577
194: ok 9578
194: ok 9579
194: ok 9580
194: ok 9581
194: ok 9582
194: ok 9583
194: ok 9584
194: ok 9585
194: ok 9586
194: ok 9587
194: ok 9588
194: ok 9589
194: ok 9590
194: ok 9591
194: ok 9592
194: ok 9593
194: ok 9594
194: ok 9595
194: ok 9596
194: ok 9597
194: ok 9598
194: ok 9599
194: ok 9600
194: ok 9601
194: ok 9602
194: ok 9603
194: ok 9604
194: ok 9605
194: ok 9606
194: ok 9607
194: ok 9608
194: ok 9609
194: ok 9610
194: ok 9611
194: ok 9612
194: ok 9613
194: ok 9614
194: ok 9615
194: ok 9616
194: ok 9617
194: ok 9618
194: ok 9619
194: ok 9620
194: ok 9621
194: ok 9622
194: ok 9623
194: ok 9624
194: ok 9625
194: ok 9626
194: ok 9627
194: ok 9628
194: ok 9629
194: ok 9630
194: ok 9631
194: ok 9632
194: ok 9633
194: ok 9634
194: ok 9635
194: ok 9636
194: ok 9637
194: ok 9638
194: ok 9639
194: ok 9640
194: ok 9641
194: ok 9642
194: ok 9643
194: ok 9644
194: ok 9645
194: ok 9646
194: ok 9647
194: ok 9648
194: ok 9649
194: ok 9650
194: ok 9651
194: ok 9652
194: ok 9653
194: ok 9654
194: ok 9655
194: ok 9656
194: ok 9657
194: ok 9658
194: ok 9659
194: ok 9660
194: ok 9661
194: ok 9662
194: ok 9663
194: ok 9664
194: ok 9665
194: ok 9666
194: ok 9667
194: ok 9668
194: ok 9669
194: ok 9670
194: ok 9671
194: ok 9672
194: ok 9673
194: ok 9674
194: ok 9675
194: ok 9676
194: ok 9677
194: ok 9678
194: ok 9679
194: ok 9680
194: ok 9681
194: ok 9682
194: ok 9683
194: ok 9684
194: ok 9685
194: ok 9686
194: ok 9687
194: ok 9688
194: ok 9689
194: ok 9690
194: ok 9691
194: ok 9692
194: ok 9693
194: ok 9694
194: ok 9695
194: ok 9696
194: ok 9697
194: ok 9698
194: ok 9699
194: ok 9700
194: ok 9701
194: ok 9702
194: ok 9703
194: ok 9704
194: ok 9705
194: ok 9706
194: ok 9707
194: ok 9708
194: ok 9709
194: ok 9710
194: ok 9711
194: ok 9712
194: ok 9713
194: ok 9714
194: ok 9715
194: ok 9716
194: ok 9717
194: ok 9718
194: ok 9719
194: ok 9720
194: ok 9721
194: ok 9722
194: ok 9723
194: ok 9724
194: ok 9725
194: ok 9726
194: ok 9727
194: ok 9728
194: ok 9729
194: ok 9730
194: ok 9731
194: ok 9732
194: ok 9733
194: ok 9734
194: ok 9735
194: ok 9736
194: ok 9737
194: ok 9738
194: ok 9739
194: ok 9740
194: ok 9741
194: ok 9742
194: ok 9743
194: ok 9744
194: ok 9745
194: ok 9746
194: ok 9747
194: ok 9748
194: ok 9749
194: ok 9750
194: ok 9751
194: ok 9752
194: ok 9753
194: ok 9754
194: ok 9755
194: ok 9756
194: ok 9757
194: ok 9758
194: ok 9759
194: ok 9760
194: ok 9761
194: ok 9762
194: ok 9763
194: ok 9764
194: ok 9765
194: ok 9766
194: ok 9767
194: ok 9768
194: ok 9769
194: ok 9770
194: ok 9771
194: ok 9772
194: ok 9773
194: ok 9774
194: ok 9775
194: ok 9776
194: ok 9777
194: ok 9778
194: ok 9779
194: ok 9780
194: ok 9781
194: ok 9782
194: ok 9783
194: ok 9784
194: ok 9785
194: ok 9786
194: ok 9787
194: ok 9788
194: ok 9789
194: ok 9790
194: ok 9791
194: ok 9792
194: ok 9793
194: ok 9794
194: ok 9795
194: ok 9796
194: ok 9797
194: ok 9798
194: ok 9799
194: ok 9800
194: ok 9801
194: ok 9802
194: ok 9803
194: ok 9804
194: ok 9805
194: ok 9806
194: ok 9807
194: ok 9808
194: ok 9809
194: ok 9810
194: ok 9811
194: ok 9812
194: ok 9813
194: ok 9814
194: ok 9815
194: ok 9816
194: ok 9817
194: ok 9818
194: ok 9819
194: ok 9820
194: ok 9821
194: ok 9822
194: ok 9823
194: ok 9824
194: ok 9825
194: ok 9826
194: ok 9827
194: ok 9828
194: ok 9829
194: ok 9830
194: ok 9831
194: ok 9832
194: ok 9833
194: ok 9834
194: ok 9835
194: ok 9836
194: ok 9837
194: ok 9838
194: ok 9839
194: ok 9840
194: ok 9841
194: ok 9842
194: ok 9843
194: ok 9844
194: ok 9845
194: ok 9846
194: ok 9847
194: ok 9848
194: ok 9849
194: ok 9850
194: ok 9851
194: ok 9852
194: ok 9853
194: ok 9854
194: ok 9855
194: ok 9856
194: ok 9857
194: ok 9858
194: ok 9859
194: ok 9860
194: ok 9861
194: ok 9862
194: ok 9863
194: ok 9864
194: ok 9865
194: ok 9866
194: ok 9867
194: ok 9868
194: ok 9869
194: ok 9870
194: ok 9871
194: ok 9872
194: ok 9873
194: ok 9874
194: ok 9875
194: ok 9876
194: ok 9877
194: ok 9878
194: ok 9879
194: ok 9880
194: ok 9881
194: ok 9882
194: ok 9883
194: ok 9884
194: ok 9885
194: ok 9886
194: ok 9887
194: ok 9888
194: ok 9889
194: ok 9890
194: ok 9891
194: ok 9892
194: ok 9893
194: ok 9894
194: ok 9895
194: ok 9896
194: ok 9897
194: ok 9898
194: ok 9899
194: ok 9900
194: ok 9901
194: ok 9902
194: ok 9903
194: ok 9904
194: ok 9905
194: ok 9906
194: ok 9907
194: ok 9908
194: ok 9909
194: ok 9910
194: ok 9911
194: ok 9912
194: ok 9913
194: ok 9914
194: ok 9915
194: ok 9916
194: ok 9917
194: ok 9918
194: ok 9919
194: ok 9920
194: ok 9921
194: ok 9922
194: ok 9923
194: ok 9924
194: ok 9925
194: ok 9926
194: ok 9927
194: ok 9928
194: ok 9929
194: ok 9930
194: ok 9931
194: ok 9932
194: ok 9933
194: ok 9934
194: ok 9935
194: ok 9936
194: ok 9937
194: ok 9938
194: ok 9939
194: ok 9940
194: ok 9941
194: ok 9942
194: ok 9943
194: ok 9944
194: ok 9945
194: ok 9946
194: ok 9947
194: ok 9948
194: ok 9949
194: ok 9950
194: ok 9951
194: ok 9952
194: ok 9953
194: ok 9954
194: ok 9955
194: ok 9956
194: ok 9957
194: ok 9958
194: ok 9959
194: ok 9960
194: ok 9961
194: ok 9962
194: ok 9963
194: ok 9964
194: ok 9965
194: ok 9966
194: ok 9967
194: ok 9968
194: ok 9969
194: ok 9970
194: ok 9971
194: ok 9972
194: ok 9973
194: ok 9974
194: ok 9975
194: ok 9976
194: ok 9977
194: ok 9978
194: ok 9979
194: ok 9980
194: ok 9981
194: ok 9982
194: ok 9983
194: ok 9984
194: ok 9985
194: ok 9986
194: ok 9987
194: ok 9988
194: ok 9989
194: ok 9990
194: ok 9991
194: ok 9992
194: ok 9993
194: ok 9994
194: ok 9995
194: ok 9996
194: ok 9997
194: ok 9998
194: ok 9999
194: ok 10000
194: ok 10001
194: ok 10002
194: ok 10003
194: ok 10004
194: ok 10005
194: ok 10006
194: ok 10007
194: ok 10008
194: ok 10009
194: ok 10010
194: ok 10011
194: ok 10012
194: ok 10013
194: ok 10014
194: ok 10015
194: ok 10016
194: ok 10017
194: ok 10018
194: ok 10019
194: ok 10020
194: ok 10021
194: ok 10022
194: ok 10023
194: ok 10024
194: ok 10025
194: ok 10026
194: ok 10027
194: ok 10028
194: ok 10029
194: ok 10030
194: ok 10031
194: ok 10032
194: ok 10033
194: ok 10034
194: ok 10035
194: ok 10036
194: ok 10037
194: ok 10038
194: ok 10039
194: ok 10040
194: ok 10041
194: ok 10042
194: ok 10043
194: ok 10044
194: ok 10045
194: ok 10046
194: ok 10047
194: ok 10048
194: ok 10049
194: ok 10050
194: ok 10051
194: ok 10052
194: ok 10053
194: ok 10054
194: ok 10055
194: ok 10056
194: ok 10057
194: ok 10058
194: ok 10059
194: ok 10060
194: ok 10061
194: ok 10062
194: ok 10063
194: ok 10064
194: ok 10065
194: ok 10066
194: ok 10067
194: ok 10068
194: ok 10069
194: ok 10070
194: ok 10071
194: ok 10072
194: ok 10073
194: ok 10074
194: ok 10075
194: ok 10076
194: ok 10077
194: ok 10078
194: ok 10079
194: ok 10080
194: ok 10081
194: ok 10082
194: ok 10083
194: ok 10084
194: ok 10085
194: ok 10086
194: ok 10087
194: ok 10088
194: ok 10089
194: ok 10090
194: ok 10091
194: ok 10092
194: ok 10093
194: ok 10094
194: ok 10095
194: ok 10096
194: ok 10097
194: ok 10098
194: ok 10099
194: ok 10100
194: ok 10101
194: ok 10102
194: ok 10103
194: ok 10104
194: ok 10105
194: ok 10106
194: ok 10107
194: ok 10108
194: ok 10109
194: ok 10110
194: ok 10111
194: ok 10112
194: ok 10113
194: ok 10114
194: ok 10115
194: ok 10116
194: ok 10117
194: ok 10118
194: ok 10119
194: ok 10120
194: ok 10121
194: ok 10122
194: ok 10123
194: ok 10124
194: ok 10125
194: ok 10126
194: ok 10127
194: ok 10128
194: ok 10129
194: ok 10130
194: ok 10131
194: ok 10132
194: ok 10133
194: ok 10134
194: ok 10135
194: ok 10136
194: ok 10137
194: ok 10138
194: ok 10139
194: ok 10140
194: ok 10141
194: ok 10142
194: ok 10143
194: ok 10144
194: ok 10145
194: ok 10146
194: ok 10147
194: ok 10148
194: ok 10149
194: ok 10150
194: ok 10151
194: ok 10152
194: ok 10153
194: ok 10154
194: ok 10155
194: ok 10156
194: ok 10157
194: ok 10158
194: ok 10159
194: ok 10160
194: ok 10161
194: ok 10162
194: ok 10163
194: ok 10164
194: ok 10165
194: ok 10166
194: ok 10167
194: ok 10168
194: ok 10169
194: ok 10170
194: ok 10171
194: ok 10172
194: ok 10173
194: ok 10174
194: ok 10175
194: ok 10176
194: ok 10177
194: ok 10178
194: ok 10179
194: ok 10180
194: ok 10181
194: ok 10182
194: ok 10183
194: ok 10184
194: ok 10185
194: ok 10186
194: ok 10187
194: ok 10188
194: ok 10189
194: ok 10190
194: ok 10191
194: ok 10192
194: ok 10193
194: ok 10194
194: ok 10195
194: ok 10196
194: ok 10197
194: ok 10198
194: ok 10199
194: ok 10200
194: ok 10201
194: ok 10202
194: ok 10203
194: ok 10204
194: ok 10205
194: ok 10206
194: ok 10207
194: ok 10208
194: ok 10209
194: ok 10210
194: ok 10211
194: ok 10212
194: ok 10213
194: ok 10214
194: ok 10215
194: ok 10216
194: ok 10217
194: ok 10218
194: ok 10219
194: ok 10220
194: ok 10221
194: ok 10222
194: ok 10223
194: ok 10224
194: ok 10225
194: ok 10226
194: ok 10227
194: ok 10228
194: ok 10229
194: ok 10230
194: ok 10231
194: ok 10232
194: ok 10233
194: ok 10234
194: ok 10235
194: ok 10236
194: ok 10237
194: ok 10238
194: ok 10239
194: ok 10240
194: ok 10241
194: ok 10242
194: ok 10243
194: ok 10244
194: ok 10245
194: ok 10246
194: ok 10247
194: ok 10248
194: ok 10249
194: ok 10250
194: ok 10251
194: ok 10252
194: ok 10253
194: ok 10254
194: ok 10255
194: ok 10256
194: ok 10257
194: ok 10258
194: ok 10259
194: ok 10260
194: ok 10261
194: ok 10262
194: ok 10263
194: ok 10264
194: ok 10265
194: ok 10266
194: ok 10267
194: ok 10268
194: ok 10269
194: ok 10270
194: ok 10271
194: ok 10272
194: ok 10273
194: ok 10274
194: ok 10275
194: ok 10276
194: ok 10277
194: ok 10278
194: ok 10279
194: ok 10280
194: ok 10281
194: ok 10282
194: ok 10283
194: ok 10284
194: ok 10285
194: ok 10286
194: ok 10287
194: ok 10288
194: ok 10289
194: ok 10290
194: ok 10291
194: ok 10292
194: ok 10293
194: ok 10294
194: ok 10295
194: ok 10296
194: ok 10297
194: ok 10298
194: ok 10299
194: ok 10300
194: ok 10301
194: ok 10302
194: ok 10303
194: ok 10304
194: ok 10305
194: ok 10306
194: ok 10307
194: ok 10308
194: ok 10309
194: ok 10310
194: ok 10311
194: ok 10312
194: ok 10313
194: ok 10314
194: ok 10315
194: ok 10316
194: ok 10317
194: ok 10318
194: ok 10319
194: ok 10320
194: ok 10321
194: ok 10322
194: ok 10323
194: ok 10324
194: ok 10325
194: ok 10326
194: ok 10327
194: ok 10328
194: ok 10329
194: ok 10330
194: ok 10331
194: ok 10332
194: ok 10333
194: ok 10334
194: ok 10335
194: ok 10336
194: ok 10337
194: ok 10338
194: ok 10339
194: ok 10340
194: ok 10341
194: ok 10342
194: ok 10343
194: ok 10344
194: ok 10345
194: ok 10346
194: ok 10347
194: ok 10348
194: ok 10349
194: ok 10350
194: ok 10351
194: ok 10352
194: ok 10353
194: ok 10354
194: ok 10355
194: ok 10356
194: ok 10357
194: ok 10358
194: ok 10359
194: ok 10360
194: ok 10361
194: ok 10362
194: ok 10363
194: ok 10364
194: ok 10365
194: ok 10366
194: ok 10367
194: ok 10368
194: ok 10369
194: ok 10370
194: ok 10371
194: ok 10372
194: ok 10373
194: ok 10374
194: ok 10375
194: ok 10376
194: ok 10377
194: ok 10378
194: ok 10379
194: ok 10380
194: ok 10381
194: ok 10382
194: ok 10383
194: ok 10384
194: ok 10385
194: ok 10386
194: ok 10387
194: ok 10388
194: ok 10389
194: ok 10390
194: ok 10391
194: ok 10392
194: ok 10393
194: ok 10394
194: ok 10395
194: ok 10396
194: ok 10397
194: ok 10398
194: ok 10399
194: ok 10400
194: ok 10401
194: ok 10402
194: ok 10403
194: ok 10404
194: ok 10405
194: ok 10406
194: ok 10407
194: ok 10408
194: ok 10409
194: ok 10410
194: ok 10411
194: ok 10412
194: ok 10413
194: ok 10414
194: ok 10415
194: ok 10416
194: ok 10417
194: ok 10418
194: ok 10419
194: ok 10420
194: ok 10421
194: ok 10422
194: ok 10423
194: ok 10424
194: ok 10425
194: ok 10426
194: ok 10427
194: ok 10428
194: ok 10429
194: ok 10430
194: ok 10431
194: ok 10432
194: ok 10433
194: ok 10434
194: ok 10435
194: ok 10436
194: ok 10437
194: ok 10438
194: ok 10439
194: ok 10440
194: ok 10441
194: ok 10442
194: ok 10443
194: ok 10444
194: ok 10445
194: ok 10446
194: ok 10447
194: ok 10448
194: ok 10449
194: ok 10450
194: ok 10451
194: ok 10452
194: ok 10453
194: ok 10454
194: ok 10455
194: ok 10456
194: ok 10457
194: ok 10458
194: ok 10459
194: ok 10460
194: ok 10461
194: ok 10462
194: ok 10463
194: ok 10464
194: ok 10465
194: ok 10466
194: ok 10467
194: ok 10468
194: ok 10469
194: ok 10470
194: ok 10471
194: ok 10472
194: ok 10473
194: ok 10474
194: ok 10475
194: ok 10476
194: ok 10477
194: ok 10478
194: ok 10479
194: ok 10480
194: ok 10481
194: ok 10482
194: ok 10483
194: ok 10484
194: ok 10485
194: ok 10486
194: ok 10487
194: ok 10488
194: ok 10489
194: ok 10490
194: ok 10491
194: ok 10492
194: ok 10493
194: ok 10494
194: ok 10495
194: ok 10496
194: ok 10497
194: ok 10498
194: ok 10499
194: ok 10500
194: ok 10501
194: ok 10502
194: ok 10503
194: ok 10504
194: ok 10505
194: ok 10506
194: ok 10507
194: ok 10508
194: ok 10509
194: ok 10510
194: ok 10511
194: ok 10512
194: ok 10513
194: ok 10514
194: ok 10515
194: ok 10516
194: ok 10517
194: ok 10518
194: ok 10519
194: ok 10520
194: ok 10521
194: ok 10522
194: ok 10523
194: ok 10524
194: ok 10525
194: ok 10526
194: ok 10527
194: ok 10528
194: ok 10529
194: ok 10530
194: ok 10531
194: ok 10532
194: ok 10533
194: ok 10534
194: ok 10535
194: ok 10536
194: ok 10537
194: ok 10538
194: ok 10539
194: ok 10540
194: ok 10541
194: ok 10542
194: ok 10543
194: ok 10544
194: ok 10545
194: ok 10546
194: ok 10547
194: ok 10548
194: ok 10549
194: ok 10550
194: ok 10551
194: ok 10552
194: ok 10553
194: ok 10554
194: ok 10555
194: ok 10556
194: ok 10557
194: ok 10558
194: ok 10559
194: ok 10560
194: ok 10561
194: ok 10562
194: ok 10563
194: ok 10564
194: ok 10565
194: ok 10566
194: ok 10567
194: ok 10568
194: ok 10569
194: ok 10570
194: ok 10571
194: ok 10572
194: ok 10573
194: ok 10574
194: ok 10575
194: ok 10576
194: ok 10577
194: ok 10578
194: ok 10579
194: ok 10580
194: ok 10581
194: ok 10582
194: ok 10583
194: ok 10584
194: ok 10585
194: ok 10586
194: ok 10587
194: ok 10588
194: ok 10589
194: ok 10590
194: ok 10591
194: ok 10592
194: ok 10593
194: ok 10594
194: ok 10595
194: ok 10596
194: ok 10597
194: ok 10598
194: ok 10599
194: ok 10600
194: ok 10601
194: ok 10602
194: ok 10603
194: ok 10604
194: ok 10605
194: ok 10606
194: ok 10607
194: ok 10608
194: ok 10609
194: ok 10610
194: ok 10611
194: ok 10612
194: ok 10613
194: ok 10614
194: ok 10615
194: ok 10616
194: ok 10617
194: ok 10618
194: ok 10619
194: ok 10620
194: ok 10621
194: ok 10622
194: ok 10623
194: ok 10624
194: ok 10625
194: ok 10626
194: ok 10627
194: ok 10628
194: ok 10629
194: ok 10630
194: ok 10631
194: ok 10632
194: ok 10633
194: ok 10634
194: ok 10635
194: ok 10636
194: ok 10637
194: ok 10638
194: ok 10639
194: ok 10640
194: ok 10641
194: ok 10642
194: ok 10643
194: ok 10644
194: ok 10645
194: ok 10646
194: ok 10647
194: ok 10648
194: ok 10649
194: ok 10650
194: ok 10651
194: ok 10652
194: ok 10653
194: ok 10654
194: ok 10655
194: ok 10656
194: ok 10657
194: ok 10658
194: ok 10659
194: ok 10660
194: ok 10661
194: ok 10662
194: ok 10663
194: ok 10664
194: ok 10665
194: ok 10666
194: ok 10667
194: ok 10668
194: ok 10669
194: ok 10670
194: ok 10671
194: ok 10672
194: ok 10673
194: ok 10674
194: ok 10675
194: ok 10676
194: ok 10677
194: ok 10678
194: ok 10679
194: ok 10680
194: ok 10681
194: ok 10682
194: ok 10683
194: ok 10684
194: ok 10685
194: ok 10686
194: ok 10687
194: ok 10688
194: ok 10689
194: ok 10690
194: ok 10691
194: ok 10692
194: ok 10693
194: ok 10694
194: ok 10695
194: ok 10696
194: ok 10697
194: ok 10698
194: ok 10699
194: ok 10700
194: ok 10701
194: ok 10702
194: ok 10703
194: ok 10704
194: ok 10705
194: ok 10706
194: ok 10707
194: ok 10708
194: ok 10709
194: ok 10710
194: ok 10711
194: ok 10712
194: ok 10713
194: ok 10714
194: ok 10715
194: ok 10716
194: ok 10717
194: ok 10718
194: ok 10719
194: ok 10720
194: ok 10721
194: ok 10722
194: ok 10723
194: ok 10724
194: ok 10725
194: ok 10726
194: ok 10727
194: ok 10728
194: ok 10729
194: ok 10730
194: ok 10731
194: ok 10732
194: ok 10733
194: ok 10734
194: ok 10735
194: ok 10736
194: ok 10737
194: ok 10738
194: ok 10739
194: ok 10740
194: ok 10741
194: ok 10742
194: ok 10743
194: ok 10744
194: ok 10745
194: ok 10746
194: ok 10747
194: ok 10748
194: ok 10749
194: ok 10750
194: ok 10751
194: ok 10752
194: ok 10753
194: ok 10754
194: ok 10755
194: ok 10756
194: ok 10757
194: ok 10758
194: ok 10759
194: ok 10760
194: ok 10761
194: ok 10762
194: ok 10763
194: ok 10764
194: ok 10765
194: ok 10766
194: ok 10767
194: ok 10768
194: ok 10769
194: ok 10770
194: ok 10771
194: ok 10772
194: ok 10773
194: ok 10774
194: ok 10775
194: ok 10776
194: ok 10777
194: ok 10778
194: ok 10779
194: ok 10780
194: ok 10781
194: ok 10782
194: ok 10783
194: ok 10784
194: ok 10785
194: ok 10786
194: ok 10787
194: ok 10788
194: ok 10789
194: ok 10790
194: ok 10791
194: ok 10792
194: ok 10793
194: ok 10794
194: ok 10795
194: ok 10796
194: ok 10797
194: ok 10798
194: ok 10799
194: ok 10800
194: ok 10801
194: ok 10802
194: ok 10803
194: ok 10804
194: ok 10805
194: ok 10806
194: ok 10807
194: ok 10808
194: ok 10809
194: ok 10810
194: ok 10811
194: ok 10812
194: ok 10813
194: ok 10814
194: ok 10815
194: ok 10816
194: ok 10817
194: ok 10818
194: ok 10819
194: ok 10820
194: ok 10821
194: ok 10822
194: ok 10823
194: ok 10824
194: ok 10825
194: ok 10826
194: ok 10827
194: ok 10828
194: ok 10829
194: ok 10830
194: ok 10831
194: ok 10832
194: ok 10833
194: ok 10834
194: ok 10835
194: ok 10836
194: ok 10837
194: ok 10838
194: ok 10839
194: ok 10840
194: ok 10841
194: ok 10842
194: ok 10843
194: ok 10844
194: ok 10845
194: ok 10846
194: ok 10847
194: ok 10848
194: ok 10849
194: ok 10850
194: ok 10851
194: ok 10852
194: ok 10853
194: ok 10854
194: ok 10855
194: ok 10856
194: ok 10857
194: ok 10858
194: ok 10859
194: ok 10860
194: ok 10861
194: ok 10862
194: ok 10863
194: ok 10864
194: ok 10865
194: ok 10866
194: ok 10867
194: ok 10868
194: ok 10869
194: ok 10870
194: ok 10871
194: ok 10872
194: ok 10873
194: ok 10874
194: ok 10875
194: ok 10876
194: ok 10877
194: ok 10878
194: ok 10879
194: ok 10880
194: ok 10881
194: ok 10882
194: ok 10883
194: ok 10884
194: ok 10885
194: ok 10886
194: ok 10887
194: ok 10888
194: ok 10889
194: ok 10890
194: ok 10891
194: ok 10892
194: ok 10893
194: ok 10894
194: ok 10895
194: ok 10896
194: ok 10897
194: ok 10898
194: ok 10899
194: ok 10900
194: ok 10901
194: ok 10902
194: ok 10903
194: ok 10904
194: ok 10905
194: ok 10906
194: ok 10907
194: ok 10908
194: ok 10909
194: ok 10910
194: ok 10911
194: ok 10912
194: ok 10913
194: ok 10914
194: ok 10915
194: ok 10916
194: ok 10917
194: ok 10918
194: ok 10919
194: ok 10920
194: ok 10921
194: ok 10922
194: ok 10923
194: ok 10924
194: ok 10925
194: ok 10926
194: ok 10927
194: ok 10928
194: ok 10929
194: ok 10930
194: ok 10931
194: ok 10932
194: ok 10933
194: ok 10934
194: ok 10935
194: ok 10936
194: ok 10937
194: ok 10938
194: ok 10939
194: ok 10940
194: ok 10941
194: ok 10942
194: ok 10943
194: ok 10944
194: ok 10945
194: ok 10946
194: ok 10947
194: ok 10948
194: ok 10949
194: ok 10950
194: ok 10951
194: ok 10952
194: ok 10953
194: ok 10954
194: ok 10955
194: ok 10956
194: ok 10957
194: ok 10958
194: ok 10959
194: ok 10960
194: ok 10961
194: ok 10962
194: ok 10963
194: ok 10964
194: ok 10965
194: ok 10966
194: ok 10967
194: ok 10968
194: ok 10969
194: ok 10970
194: ok 10971
194: ok 10972
194: ok 10973
194: ok 10974
194: ok 10975
194: ok 10976
194: ok 10977
194: ok 10978
194: ok 10979
194: ok 10980
194: ok 10981
194: ok 10982
194: ok 10983
194: ok 10984
194: ok 10985
194: ok 10986
194: ok 10987
194: ok 10988
194: ok 10989
194: ok 10990
194: ok 10991
194: ok 10992
194: ok 10993
194: ok 10994
194: ok 10995
194: ok 10996
194: ok 10997
194: ok 10998
194: ok 10999
194: ok 11000
194: ok 11001
194: ok 11002
194: ok 11003
194: ok 11004
194: ok 11005
194: ok 11006
194: ok 11007
194: ok 11008
194: ok 11009
194: ok 11010
194: ok 11011
194: ok 11012
194: ok 11013
194: ok 11014
194: ok 11015
194: ok 11016
194: ok 11017
194: ok 11018
194: ok 11019
194: ok 11020
194: ok 11021
194: ok 11022
194: ok 11023
194: ok 11024
194: ok 11025
194: ok 11026
194: ok 11027
194: ok 11028
194: ok 11029
194: ok 11030
194: ok 11031
194: ok 11032
194: ok 11033
194: ok 11034
194: ok 11035
194: ok 11036
194: ok 11037
194: ok 11038
194: ok 11039
194: ok 11040
194: ok 11041
194: ok 11042
194: ok 11043
194: ok 11044
194: ok 11045
194: ok 11046
194: ok 11047
194: ok 11048
194: ok 11049
194: ok 11050
194: ok 11051
194: ok 11052
194: ok 11053
194: ok 11054
194: ok 11055
194: ok 11056
194: ok 11057
194: ok 11058
194: ok 11059
194: ok 11060
194: ok 11061
194: ok 11062
194: ok 11063
194: ok 11064
194: ok 11065
194: ok 11066
194: ok 11067
194: ok 11068
194: ok 11069
194: ok 11070
194: ok 11071
194: ok 11072
194: ok 11073
194: ok 11074
194: ok 11075
194: ok 11076
194: ok 11077
194: ok 11078
194: ok 11079
194: ok 11080
194: ok 11081
194: ok 11082
194: ok 11083
194: ok 11084
194: ok 11085
194: ok 11086
194: ok 11087
194: ok 11088
194: ok 11089
194: ok 11090
194: ok 11091
194: ok 11092
194: ok 11093
194: ok 11094
194: ok 11095
194: ok 11096
194: ok 11097
194: ok 11098
194: ok 11099
194: ok 11100
194: ok 11101
194: ok 11102
194: ok 11103
194: ok 11104
194: ok 11105
194: ok 11106
194: ok 11107
194: ok 11108
194: ok 11109
194: ok 11110
194: ok 11111
194: ok 11112
194: ok 11113
194: ok 11114
194: ok 11115
194: ok 11116
194: ok 11117
194: ok 11118
194: ok 11119
194: ok 11120
194: ok 11121
194: ok 11122
194: ok 11123
194: ok 11124
194: ok 11125
194: ok 11126
194: ok 11127
194: ok 11128
194: ok 11129
194: ok 11130
194: ok 11131
194: ok 11132
194: ok 11133
194: ok 11134
194: ok 11135
194: ok 11136
194: ok 11137
194: ok 11138
194: ok 11139
194: ok 11140
194: ok 11141
194: ok 11142
194: ok 11143
194: ok 11144
194: ok 11145
194: ok 11146
194: ok 11147
194: ok 11148
194: ok 11149
194: ok 11150
194: ok 11151
194: ok 11152
194: ok 11153
194: ok 11154
194: ok 11155
194: ok 11156
194: ok 11157
194: ok 11158
194: ok 11159
194: ok 11160
194: ok 11161
194: ok 11162
194: ok 11163
194: ok 11164
194: ok 11165
194: ok 11166
194: ok 11167
194: ok 11168
194: ok 11169
194: ok 11170
194: ok 11171
194: ok 11172
194: ok 11173
194: ok 11174
194: ok 11175
194: ok 11176
194: ok 11177
194: ok 11178
194: ok 11179
194: ok 11180
194: ok 11181
194: ok 11182
194: ok 11183
194: ok 11184
194: ok 11185
194: ok 11186
194: ok 11187
194: ok 11188
194: ok 11189
194: ok 11190
194: ok 11191
194: ok 11192
194: ok 11193
194: ok 11194
194: ok 11195
194: ok 11196
194: ok 11197
194: ok 11198
194: ok 11199
194: ok 11200
194: ok 11201
194: ok 11202
194: ok 11203
194: ok 11204
194: ok 11205
194: ok 11206
194: ok 11207
194: ok 11208
194: ok 11209
194: ok 11210
194: ok 11211
194: ok 11212
194: ok 11213
194: ok 11214
194: ok 11215
194: ok 11216
194: ok 11217
194: ok 11218
194: ok 11219
194: ok 11220
194: ok 11221
194: ok 11222
194: ok 11223
194: ok 11224
194: ok 11225
194: ok 11226
194: ok 11227
194: ok 11228
194: ok 11229
194: ok 11230
194: ok 11231
194: ok 11232
194: ok 11233
194: ok 11234
194: ok 11235
194: ok 11236
194: ok 11237
194: ok 11238
194: ok 11239
194: ok 11240
194: ok 11241
194: ok 11242
194: ok 11243
194: ok 11244
194: ok 11245
194: ok 11246
194: ok 11247
194: ok 11248
194: ok 11249
194: ok 11250
194: ok 11251
194: ok 11252
194: ok 11253
194: ok 11254
194: ok 11255
194: ok 11256
194: ok 11257
194: ok 11258
194: ok 11259
194: ok 11260
194: ok 11261
194: ok 11262
194: ok 11263
194: ok 11264
194: ok 11265
194: ok 11266
194: ok 11267
194: ok 11268
194: ok 11269
194: ok 11270
194: ok 11271
194: ok 11272
194: ok 11273
194: ok 11274
194: ok 11275
194: ok 11276
194: ok 11277
194: ok 11278
194: ok 11279
194: ok 11280
194: ok 11281
194: ok 11282
194: ok 11283
194: ok 11284
194: ok 11285
194: ok 11286
194: ok 11287
194: ok 11288
194: ok 11289
194: ok 11290
194: ok 11291
194: ok 11292
194: ok 11293
194: ok 11294
194: ok 11295
194: ok 11296
194: ok 11297
194: ok 11298
194: ok 11299
194: ok 11300
194: ok 11301
194: ok 11302
194: ok 11303
194: ok 11304
194: ok 11305
194: ok 11306
194: ok 11307
194: ok 11308
194: ok 11309
194: ok 11310
194: ok 11311
194: ok 11312
194: ok 11313
194: ok 11314
194: ok 11315
194: ok 11316
194: ok 11317
194: ok 11318
194: ok 11319
194: ok 11320
194: ok 11321
194: ok 11322
194: ok 11323
194: ok 11324
194: ok 11325
194: ok 11326
194: ok 11327
194: ok 11328
194: ok 11329
194: ok 11330
194: ok 11331
194: ok 11332
194: ok 11333
194: ok 11334
194: ok 11335
194: ok 11336
194: ok 11337
194: ok 11338
194: ok 11339
194: ok 11340
194: ok 11341
194: ok 11342
194: ok 11343
194: ok 11344
194: ok 11345
194: ok 11346
194: ok 11347
194: ok 11348
194: ok 11349
194: ok 11350
194: ok 11351
194: ok 11352
194: ok 11353
194: ok 11354
194: ok 11355
194: ok 11356
194: ok 11357
194: ok 11358
194: ok 11359
194: ok 11360
194: ok 11361
194: ok 11362
194: ok 11363
194: ok 11364
194: ok 11365
194: ok 11366
194: ok 11367
194: ok 11368
194: ok 11369
194: ok 11370
194: ok 11371
194: ok 11372
194: ok 11373
194: ok 11374
194: ok 11375
194: ok 11376
194: ok 11377
194: ok 11378
194: ok 11379
194: ok 11380
194: ok 11381
194: ok 11382
194: ok 11383
194: ok 11384
194: ok 11385
194: ok 11386
194: ok 11387
194: ok 11388
194: ok 11389
194: ok 11390
194: ok 11391
194: ok 11392
194: ok 11393
194: ok 11394
194: ok 11395
194: ok 11396
194: ok 11397
194: ok 11398
194: ok 11399
194: ok 11400
194: ok 11401
194: ok 11402
194: ok 11403
194: ok 11404
194: ok 11405
194: ok 11406
194: ok 11407
194: ok 11408
194: ok 11409
194: ok 11410
194: ok 11411
194: ok 11412
194: ok 11413
194: ok 11414
194: ok 11415
194: ok 11416
194: ok 11417
194: ok 11418
194: ok 11419
194: ok 11420
194: ok 11421
194: ok 11422
194: ok 11423
194: ok 11424
194: ok 11425
194: ok 11426
194: ok 11427
194: ok 11428
194: ok 11429
194: ok 11430
194: ok 11431
194: ok 11432
194: ok 11433
194: ok 11434
194: ok 11435
194: ok 11436
194: ok 11437
194: ok 11438
194: ok 11439
194: ok 11440
194: ok 11441
194: ok 11442
194: ok 11443
194: ok 11444
194: ok 11445
194: ok 11446
194: ok 11447
194: ok 11448
194: ok 11449
194: ok 11450
194: ok 11451
194: ok 11452
194: ok 11453
194: ok 11454
194: ok 11455
194: ok 11456
194: ok 11457
194: ok 11458
194: ok 11459
194: ok 11460
194: ok 11461
194: ok 11462
194: ok 11463
194: ok 11464
194: ok 11465
194: ok 11466
194: ok 11467
194: ok 11468
194: ok 11469
194: ok 11470
194: ok 11471
194: ok 11472
194: ok 11473
194: ok 11474
194: ok 11475
194: ok 11476
194: ok 11477
194: ok 11478
194: ok 11479
194: ok 11480
194: ok 11481
194: ok 11482
194: ok 11483
194: ok 11484
194: ok 11485
194: ok 11486
194: ok 11487
194: ok 11488
194: ok 11489
194: ok 11490
194: ok 11491
194: ok 11492
194: ok 11493
194: ok 11494
194: ok 11495
194: ok 11496
194: ok 11497
194: ok 11498
194: ok 11499
194: ok 11500
194: ok 11501
194: ok 11502
194: ok 11503
194: ok 11504
194: ok 11505
194: ok 11506
194: ok 11507
194: ok 11508
194: ok 11509
194: ok 11510
194: ok 11511
194: ok 11512
194: ok 11513
194: ok 11514
194: ok 11515
194: ok 11516
194: ok 11517
194: ok 11518
194: ok 11519
194: ok 11520
194: ok 11521
194: ok 11522
194: ok 11523
194: ok 11524
194: ok 11525
194: ok 11526
194: ok 11527
194: ok 11528
194: ok 11529
194: ok 11530
194: ok 11531
194: ok 11532
194: ok 11533
194: ok 11534
194: ok 11535
194: ok 11536
194: ok 11537
194: ok 11538
194: ok 11539
194: ok 11540
194: ok 11541
194: ok 11542
194: ok 11543
194: ok 11544
194: ok 11545
194: ok 11546
194: ok 11547
194: ok 11548
194: ok 11549
194: ok 11550
194: ok 11551
194: ok 11552
194: ok 11553
194: ok 11554
194: ok 11555
194: ok 11556
194: ok 11557
194: ok 11558
194: ok 11559
194: ok 11560
194: ok 11561
194: ok 11562
194: ok 11563
194: ok 11564
194: ok 11565
194: ok 11566
194: ok 11567
194: ok 11568
194: ok 11569
194: ok 11570
194: ok 11571
194: ok 11572
194: ok 11573
194: ok 11574
194: ok 11575
194: ok 11576
194: ok 11577
194: ok 11578
194: ok 11579
194: ok 11580
194: ok 11581
194: ok 11582
194: ok 11583
194: ok 11584
194: ok 11585
194: ok 11586
194: ok 11587
194: ok 11588
194: ok 11589
194: ok 11590
194: ok 11591
194: ok 11592
194: ok 11593
194: ok 11594
194: ok 11595
194: ok 11596
194: ok 11597
194: ok 11598
194: ok 11599
194: ok 11600
194: ok 11601
194: ok 11602
194: ok 11603
194: ok 11604
194: ok 11605
194: ok 11606
194: ok 11607
194: ok 11608
194: ok 11609
194: ok 11610
194: ok 11611
194: ok 11612
194: ok 11613
194: ok 11614
194: ok 11615
194: ok 11616
194: ok 11617
194: ok 11618
194: ok 11619
194: ok 11620
194: ok 11621
194: ok 11622
194: ok 11623
194: ok 11624
194: ok 11625
194: ok 11626
194: ok 11627
194: ok 11628
194: ok 11629
194: ok 11630
194: ok 11631
194: ok 11632
194: ok 11633
194: ok 11634
194: ok 11635
194: ok 11636
194: ok 11637
194: ok 11638
194: ok 11639
194: ok 11640
194: ok 11641
194: ok 11642
194: ok 11643
194: ok 11644
194: ok 11645
194: ok 11646
194: ok 11647
194: ok 11648
194: ok 11649
194: ok 11650
194: ok 11651
194: ok 11652
194: ok 11653
194: ok 11654
194: ok 11655
194: ok 11656
194: ok 11657
194: ok 11658
194: ok 11659
194: ok 11660
194: ok 11661
194: ok 11662
194: ok 11663
194: ok 11664
194: ok 11665
194: ok 11666
194: ok 11667
194: ok 11668
194: ok 11669
194: ok 11670
194: ok 11671
194: ok 11672
194: ok 11673
194: ok 11674
194: ok 11675
194: ok 11676
194: ok 11677
194: ok 11678
194: ok 11679
194: ok 11680
194: ok 11681
194: ok 11682
194: ok 11683
194: ok 11684
194: ok 11685
194: ok 11686
194: ok 11687
194: ok 11688
194: ok 11689
194: ok 11690
194: ok 11691
194: ok 11692
194: ok 11693
194: ok 11694
194: ok 11695
194: ok 11696
194: ok 11697
194: ok 11698
194: ok 11699
194: ok 11700
194: ok 11701
194: ok 11702
194: ok 11703
194: ok 11704
194: ok 11705
194: ok 11706
194: ok 11707
194: ok 11708
194: ok 11709
194: ok 11710
194: ok 11711
194: ok 11712
194: ok 11713
194: ok 11714
194: ok 11715
194: ok 11716
194: ok 11717
194: ok 11718
194: ok 11719
194: ok 11720
194: ok 11721
194: ok 11722
194: ok 11723
194: ok 11724
194: ok 11725
194: ok 11726
194: ok 11727
194: ok 11728
194: ok 11729
194: ok 11730
194: ok 11731
194: ok 11732
194: ok 11733
194: ok 11734
194: ok 11735
194: ok 11736
194: ok 11737
194: ok 11738
194: ok 11739
194: ok 11740
194: ok 11741
194: ok 11742
194: ok 11743
194: ok 11744
194: ok 11745
194: ok 11746
194: ok 11747
194: ok 11748
194: ok 11749
194: ok 11750
194: ok 11751
194: ok 11752
194: ok 11753
194: ok 11754
194: ok 11755
194: ok 11756
194: ok 11757
194: ok 11758
194: ok 11759
194: ok 11760
194: ok 11761
194: ok 11762
194: ok 11763
194: ok 11764
194: ok 11765
194: ok 11766
194: ok 11767
194: ok 11768
194: ok 11769
194: ok 11770
194: ok 11771
194: ok 11772
194: ok 11773
194: ok 11774
194: ok 11775
194: ok 11776
194: ok 11777
194: ok 11778
194: ok 11779
194: ok 11780
194: ok 11781
194: ok 11782
194: ok 11783
194: ok 11784
194: ok 11785
194: ok 11786
194: ok 11787
194: ok 11788
194: ok 11789
194: ok 11790
194: ok 11791
194: ok 11792
194: ok 11793
194: ok 11794
194: ok 11795
194: ok 11796
194: ok 11797
194: ok 11798
194: ok 11799
194: ok 11800
194: ok 11801
194: ok 11802
194: ok 11803
194: ok 11804
194: ok 11805
194: ok 11806
194: ok 11807
194: ok 11808
194: ok 11809
194: ok 11810
194: ok 11811
194: ok 11812
194: ok 11813
194: ok 11814
194: ok 11815
194: ok 11816
194: ok 11817
194: ok 11818
194: ok 11819
194: ok 11820
194: ok 11821
194: ok 11822
194: ok 11823
194: ok 11824
194: ok 11825
194: ok 11826
194: ok 11827
194: ok 11828
194: ok 11829
194: ok 11830
194: ok 11831
194: ok 11832
194: ok 11833
194: ok 11834
194: ok 11835
194: ok 11836
194: ok 11837
194: ok 11838
194: ok 11839
194: ok 11840
194: ok 11841
194: ok 11842
194: ok 11843
194: ok 11844
194: ok 11845
194: ok 11846
194: ok 11847
194: ok 11848
194: ok 11849
194: ok 11850
194: ok 11851
194: ok 11852
194: ok 11853
194: ok 11854
194: ok 11855
194: ok 11856
194: ok 11857
194: ok 11858
194: ok 11859
194: ok 11860
194: ok 11861
194: ok 11862
194: ok 11863
194: ok 11864
194: ok 11865
194: ok 11866
194: ok 11867
194: ok 11868
194: ok 11869
194: ok 11870
194: ok 11871
194: ok 11872
194: ok 11873
194: ok 11874
194: ok 11875
194: ok 11876
194: ok 11877
194: ok 11878
194: ok 11879
194: ok 11880
194: ok 11881
194: ok 11882
194: ok 11883
194: ok 11884
194: ok 11885
194: ok 11886
194: ok 11887
194: ok 11888
194: ok 11889
194: ok 11890
194: ok 11891
194: ok 11892
194: ok 11893
194: ok 11894
194: ok 11895
194: ok 11896
194: ok 11897
194: ok 11898
194: ok 11899
194: ok 11900
194: ok 11901
194: ok 11902
194: ok 11903
194: ok 11904
194: ok 11905
194: ok 11906
194: ok 11907
194: ok 11908
194: ok 11909
194: ok 11910
194: ok 11911
194: ok 11912
194: ok 11913
194: ok 11914
194: ok 11915
194: ok 11916
194: ok 11917
194: ok 11918
194: ok 11919
194: ok 11920
194: ok 11921
194: ok 11922
194: ok 11923
194: ok 11924
194: ok 11925
194: ok 11926
194: ok 11927
194: ok 11928
194: ok 11929
194: ok 11930
194: ok 11931
194: ok 11932
194: ok 11933
194: ok 11934
194: ok 11935
194: ok 11936
194: ok 11937
194: ok 11938
194: ok 11939
194: ok 11940
194: ok 11941
194: ok 11942
194: ok 11943
194: ok 11944
194: ok 11945
194: ok 11946
194: ok 11947
194: ok 11948
194: ok 11949
194: ok 11950
194: ok 11951
194: ok 11952
194: ok 11953
194: ok 11954
194: ok 11955
194: ok 11956
194: ok 11957
194: ok 11958
194: ok 11959
194: ok 11960
194: ok 11961
194: ok 11962
194: ok 11963
194: ok 11964
194: ok 11965
194: ok 11966
194: ok 11967
194: ok 11968
194: ok 11969
194: ok 11970
194: ok 11971
194: ok 11972
194: ok 11973
194: ok 11974
194: ok 11975
194: ok 11976
194: ok 11977
194: ok 11978
194: ok 11979
194: ok 11980
194: ok 11981
194: ok 11982
194: ok 11983
194: ok 11984
194: ok 11985
194: ok 11986
194: ok 11987
194: ok 11988
194: ok 11989
194: ok 11990
194: ok 11991
194: ok 11992
194: ok 11993
194: ok 11994
194: ok 11995
194: ok 11996
194: ok 11997
194: ok 11998
194: ok 11999
194: ok 12000
194: ok 12001
194: ok 12002
194: ok 12003
194: ok 12004
194: ok 12005
194: ok 12006
194: ok 12007
194: ok 12008
194: ok 12009
194: ok 12010
194: ok 12011
194: ok 12012
194: ok 12013
194: ok 12014
194: ok 12015
194: ok 12016
194: ok 12017
194: ok 12018
194: ok 12019
194: ok 12020
194: ok 12021
194: ok 12022
194: ok 12023
194: ok 12024
194: ok 12025
194: ok 12026
194: ok 12027
194: ok 12028
194: ok 12029
194: ok 12030
194: ok 12031
194: ok 12032
194: ok 12033
194: ok 12034
194: ok 12035
194: ok 12036
194: ok 12037
194: ok 12038
194: ok 12039
194: ok 12040
194: ok 12041
194: ok 12042
194: ok 12043
194: ok 12044
194: ok 12045
194: ok 12046
194: ok 12047
194: ok 12048
194: ok 12049
194: ok 12050
194: ok 12051
194: ok 12052
194: ok 12053
194: ok 12054
194: ok 12055
194: ok 12056
194: ok 12057
194: ok 12058
194: ok 12059
194: ok 12060
194: ok 12061
194: ok 12062
194: ok 12063
194: ok 12064
194: ok 12065
194: ok 12066
194: ok 12067
194: ok 12068
194: ok 12069
194: ok 12070
194: ok 12071
194: ok 12072
194: ok 12073
194: ok 12074
194: ok 12075
194: ok 12076
194: ok 12077
194: ok 12078
194: ok 12079
194: ok 12080
194: ok 12081
194: ok 12082
194: ok 12083
194: ok 12084
194: ok 12085
194: ok 12086
194: ok 12087
194: ok 12088
194: ok 12089
194: ok 12090
194: ok 12091
194: ok 12092
194: ok 12093
194: ok 12094
194: ok 12095
194: ok 12096
194: ok 12097
194: ok 12098
194: ok 12099
194: ok 12100
194: ok 12101
194: ok 12102
194: ok 12103
194: ok 12104
194: ok 12105
194: ok 12106
194: ok 12107
194: ok 12108
194: ok 12109
194: ok 12110
194: ok 12111
194: ok 12112
194: ok 12113
194: ok 12114
194: ok 12115
194: ok 12116
194: ok 12117
194: ok 12118
194: ok 12119
194: ok 12120
194: ok 12121
194: ok 12122
194: ok 12123
194: ok 12124
194: ok 12125
194: ok 12126
194: ok 12127
194: ok 12128
194: ok 12129
194: ok 12130
194: ok 12131
194: ok 12132
194: ok 12133
194: ok 12134
194: ok 12135
194: ok 12136
194: ok 12137
194: ok 12138
194: ok 12139
194: ok 12140
194: ok 12141
194: ok 12142
194: ok 12143
194: ok 12144
194: ok 12145
194: ok 12146
194: ok 12147
194: ok 12148
194: ok 12149
194: ok 12150
194: ok 12151
194: ok 12152
194: ok 12153
194: ok 12154
194: ok 12155
194: ok 12156
194: ok 12157
194: ok 12158
194: ok 12159
194: ok 12160
194: ok 12161
194: ok 12162
194: ok 12163
194: ok 12164
194: ok 12165
194: ok 12166
194: ok 12167
194: ok 12168
194: ok 12169
194: ok 12170
194: ok 12171
194: ok 12172
194: ok 12173
194: ok 12174
194: ok 12175
194: ok 12176
194: ok 12177
194: ok 12178
194: ok 12179
194: ok 12180
194: ok 12181
194: ok 12182
194: ok 12183
194: ok 12184
194: ok 12185
194: ok 12186
194: ok 12187
194: ok 12188
194: ok 12189
194: ok 12190
194: ok 12191
194: ok 12192
194: ok 12193
194: ok 12194
194: ok 12195
194: ok 12196
194: ok 12197
194: ok 12198
194: ok 12199
194: ok 12200
194: ok 12201
194: ok 12202
194: ok 12203
194: ok 12204
194: ok 12205
194: ok 12206
194: ok 12207
194: ok 12208
194: ok 12209
194: ok 12210
194: ok 12211
194: ok 12212
194: ok 12213
194: ok 12214
194: ok 12215
194: ok 12216
194: ok 12217
194: ok 12218
194: ok 12219
194: ok 12220
194: ok 12221
194: ok 12222
194: ok 12223
194: ok 12224
194: ok 12225
194: ok 12226
194: ok 12227
194: ok 12228
194: ok 12229
194: ok 12230
194: ok 12231
194: ok 12232
194: ok 12233
194: ok 12234
194: ok 12235
194: ok 12236
194: ok 12237
194: ok 12238
194: ok 12239
194: ok 12240
194: ok 12241
194: ok 12242
194: ok 12243
194: ok 12244
194: ok 12245
194: ok 12246
194: ok 12247
194: ok 12248
194: ok 12249
194: ok 12250
194: ok 12251
194: ok 12252
194: ok 12253
194: ok 12254
194: ok 12255
194: ok 12256
194: ok 12257
194: ok 12258
194: ok 12259
194: ok 12260
194: ok 12261
194: ok 12262
194: ok 12263
194: ok 12264
194: ok 12265
194: ok 12266
194: ok 12267
194: ok 12268
194: ok 12269
194: ok 12270
194: ok 12271
194: ok 12272
194: ok 12273
194: ok 12274
194: ok 12275
194: ok 12276
194: ok 12277
194: ok 12278
194: ok 12279
194: ok 12280
194: ok 12281
194: ok 12282
194: ok 12283
194: ok 12284
194: ok 12285
194: ok 12286
194: ok 12287
194: ok 12288
194: ok 12289
194: ok 12290
194: ok 12291
194: ok 12292
194: ok 12293
194: ok 12294
194: ok 12295
194: ok 12296
194: ok 12297
194: ok 12298
194: ok 12299
194: ok 12300
194: ok 12301
194: ok 12302
194: ok 12303
194: ok 12304
194: ok 12305
194: ok 12306
194: ok 12307
194: ok 12308
194: ok 12309
194: ok 12310
194: ok 12311
194: ok 12312
194: ok 12313
194: ok 12314
194: ok 12315
194: ok 12316
194: ok 12317
194: ok 12318
194: ok 12319
194: ok 12320
194: ok 12321
194: ok 12322
194: ok 12323
194: ok 12324
194: ok 12325
194: ok 12326
194: ok 12327
194: ok 12328
194: ok 12329
194: ok 12330
194: ok 12331
194: ok 12332
194: ok 12333
194: ok 12334
194: ok 12335
194: ok 12336
194: ok 12337
194: ok 12338
194: ok 12339
194: ok 12340
194: ok 12341
194: ok 12342
194: ok 12343
194: ok 12344
194: ok 12345
194: ok 12346
194: ok 12347
194: ok 12348
194: ok 12349
194: ok 12350
194: ok 12351
194: ok 12352
194: ok 12353
194: ok 12354
194: ok 12355
194: ok 12356
194: ok 12357
194: ok 12358
194: ok 12359
194: ok 12360
194: ok 12361
194: ok 12362
194: ok 12363
194: ok 12364
194: ok 12365
194: ok 12366
194: ok 12367
194: ok 12368
194: ok 12369
194: ok 12370
194: ok 12371
194: ok 12372
194: ok 12373
194: ok 12374
194: ok 12375
194: ok 12376
194: ok 12377
194: ok 12378
194: ok 12379
194: ok 12380
194: ok 12381
194: ok 12382
194: ok 12383
194: ok 12384
194: ok 12385
194: ok 12386
194: ok 12387
194: ok 12388
194: ok 12389
194: ok 12390
194: ok 12391
194: ok 12392
194: ok 12393
194: ok 12394
194: ok 12395
194: ok 12396
194: ok 12397
194: ok 12398
194: ok 12399
194: ok 12400
194: ok 12401
194: ok 12402
194: ok 12403
194: ok 12404
194: ok 12405
194: ok 12406
194: ok 12407
194: ok 12408
194: ok 12409
194: ok 12410
194: ok 12411
194: ok 12412
194: ok 12413
194: ok 12414
194: ok 12415
194: ok 12416
194: ok 12417
194: ok 12418
194: ok 12419
194: ok 12420
194: ok 12421
194: ok 12422
194: ok 12423
194: ok 12424
194: ok 12425
194: ok 12426
194: ok 12427
194: ok 12428
194: ok 12429
194: ok 12430
194: ok 12431
194: ok 12432
194: ok 12433
194: ok 12434
194: ok 12435
194: ok 12436
194: ok 12437
194: ok 12438
194: ok 12439
194: ok 12440
194: ok 12441
194: ok 12442
194: ok 12443
194: ok 12444
194: ok 12445
194: ok 12446
194: ok 12447
194: ok 12448
194: ok 12449
194: ok 12450
194: ok 12451
194: ok 12452
194: ok 12453
194: ok 12454
194: ok 12455
194: ok 12456
194: ok 12457
194: ok 12458
194: ok 12459
194: ok 12460
194: ok 12461
194: ok 12462
194: ok 12463
194: ok 12464
194: ok 12465
194: ok 12466
194: ok 12467
194: ok 12468
194: ok 12469
194: ok 12470
194: ok 12471
194: ok 12472
194: ok 12473
194: ok 12474
194: ok 12475
194: ok 12476
194: ok 12477
194: ok 12478
194: ok 12479
194: ok 12480
194: ok 12481
194: ok 12482
194: ok 12483
194: ok 12484
194: ok 12485
194: ok 12486
194: ok 12487
194: ok 12488
194: ok 12489
194: ok 12490
194: ok 12491
194: ok 12492
194: ok 12493
194: ok 12494
194: ok 12495
194: ok 12496
194: ok 12497
194: ok 12498
194: ok 12499
194: ok 12500
194: ok 12501
194: ok 12502
194: ok 12503
194: ok 12504
194: ok 12505
194: ok 12506
194: ok 12507
194: ok 12508
194: ok 12509
194: ok 12510
194: ok 12511
194: ok 12512
194: ok 12513
194: ok 12514
194: ok 12515
194: ok 12516
194: ok 12517
194: ok 12518
194: ok 12519
194: ok 12520
194: ok 12521
194: ok 12522
194: ok 12523
194: ok 12524
194: ok 12525
194: ok 12526
194: ok 12527
194: ok 12528
194: ok 12529
194: ok 12530
194: ok 12531
194: ok 12532
194: ok 12533
194: ok 12534
194: ok 12535
194: ok 12536
194: ok 12537
194: ok 12538
194: ok 12539
194: ok 12540
194: ok 12541
194: ok 12542
194: ok 12543
194: ok 12544
194: ok 12545
194: ok 12546
194: ok 12547
194: ok 12548
194: ok 12549
194: ok 12550
194: ok 12551
194: ok 12552
194: ok 12553
194: ok 12554
194: ok 12555
194: ok 12556
194: ok 12557
194: ok 12558
194: ok 12559
194: ok 12560
194: ok 12561
194: ok 12562
194: ok 12563
194: ok 12564
194: ok 12565
194: ok 12566
194: ok 12567
194: ok 12568
194: ok 12569
194: ok 12570
194: ok 12571
194: ok 12572
194: ok 12573
194: ok 12574
194: ok 12575
194: ok 12576
194: ok 12577
194: ok 12578
194: ok 12579
194: ok 12580
194: ok 12581
194: ok 12582
194: ok 12583
194: ok 12584
194: ok 12585
194: ok 12586
194: ok 12587
194: ok 12588
194: ok 12589
194: ok 12590
194: ok 12591
194: ok 12592
194: ok 12593
194: ok 12594
194: ok 12595
194: ok 12596
194: ok 12597
194: ok 12598
194: ok 12599
194: ok 12600
194: ok 12601
194: ok 12602
194: ok 12603
194: ok 12604
194: ok 12605
194: ok 12606
194: ok 12607
194: ok 12608
194: ok 12609
194: ok 12610
194: ok 12611
194: ok 12612
194: ok 12613
194: ok 12614
194: ok 12615
194: ok 12616
194: ok 12617
194: ok 12618
194: ok 12619
194: ok 12620
194: ok 12621
194: ok 12622
194: ok 12623
194: ok 12624
194: ok 12625
194: ok 12626
194: ok 12627
194: ok 12628
194: ok 12629
194: ok 12630
194: ok 12631
194: ok 12632
194: ok 12633
194: ok 12634
194: ok 12635
194: ok 12636
194: ok 12637
194: ok 12638
194: ok 12639
194: ok 12640
194: ok 12641
194: ok 12642
194: ok 12643
194: ok 12644
194: ok 12645
194: ok 12646
194: ok 12647
194: ok 12648
194: ok 12649
194: ok 12650
194: ok 12651
194: ok 12652
194: ok 12653
194: ok 12654
194: ok 12655
194: ok 12656
194: ok 12657
194: ok 12658
194: ok 12659
194: ok 12660
194: ok 12661
194: ok 12662
194: ok 12663
194: ok 12664
194: ok 12665
194: ok 12666
194: ok 12667
194: ok 12668
194: ok 12669
194: ok 12670
194: ok 12671
194: ok 12672
194: ok 12673
194: ok 12674
194: ok 12675
194: ok 12676
194: ok 12677
194: ok 12678
194: ok 12679
194: ok 12680
194: ok 12681
194: ok 12682
194: ok 12683
194: ok 12684
194: ok 12685
194: ok 12686
194: ok 12687
194: ok 12688
194: ok 12689
194: ok 12690
194: ok 12691
194: ok 12692
194: ok 12693
194: ok 12694
194: ok 12695
194: ok 12696
194: ok 12697
194: ok 12698
194: ok 12699
194: ok 12700
194: ok 12701
194: ok 12702
194: ok 12703
194: ok 12704
194: ok 12705
194: ok 12706
194: ok 12707
194: ok 12708
194: ok 12709
194: ok 12710
194: ok 12711
194: ok 12712
194: ok 12713
194: ok 12714
194: ok 12715
194: ok 12716
194: ok 12717
194: ok 12718
194: ok 12719
194: ok 12720
194: ok 12721
194: ok 12722
194: ok 12723
194: ok 12724
194: ok 12725
194: ok 12726
194: ok 12727
194: ok 12728
194: ok 12729
194: ok 12730
194: ok 12731
194: ok 12732
194: ok 12733
194: ok 12734
194: ok 12735
194: ok 12736
194: ok 12737
194: ok 12738
194: ok 12739
194: ok 12740
194: ok 12741
194: ok 12742
194: ok 12743
194: ok 12744
194: ok 12745
194: ok 12746
194: ok 12747
194: ok 12748
194: ok 12749
194: ok 12750
194: ok 12751
194: ok 12752
194: ok 12753
194: ok 12754
194: ok 12755
194: ok 12756
194: ok 12757
194: ok 12758
194: ok 12759
194: ok 12760
194: ok 12761
194: ok 12762
194: ok 12763
194: ok 12764
194: ok 12765
194: ok 12766
194: ok 12767
194: ok 12768
194: ok 12769
194: ok 12770
194: ok 12771
194: ok 12772
194: ok 12773
194: ok 12774
194: ok 12775
194: ok 12776
194: ok 12777
194: ok 12778
194: ok 12779
194: ok 12780
194: ok 12781
194: ok 12782
194: ok 12783
194: ok 12784
194: ok 12785
194: ok 12786
194: ok 12787
194: ok 12788
194: ok 12789
194: ok 12790
194: ok 12791
194: ok 12792
194: ok 12793
194: ok 12794
194: ok 12795
194: ok 12796
194: ok 12797
194: ok 12798
194: ok 12799
194: ok 12800
194: ok 12801
194: ok 12802
194: ok 12803
194: ok 12804
194: ok 12805
194: ok 12806
194: ok 12807
194: ok 12808
194: ok 12809
194: ok 12810
194: ok 12811
194: ok 12812
194: ok 12813
194: ok 12814
194: ok 12815
194: ok 12816
194: ok 12817
194: ok 12818
194: ok 12819
194: ok 12820
194: ok 12821
194: ok 12822
194: ok 12823
194: ok 12824
194: ok 12825
194: ok 12826
194: ok 12827
194: ok 12828
194: ok 12829
194: ok 12830
194: ok 12831
194: ok 12832
194: ok 12833
194: ok 12834
194: ok 12835
194: ok 12836
194: ok 12837
194: ok 12838
194: ok 12839
194: ok 12840
194: ok 12841
194: ok 12842
194: ok 12843
194: ok 12844
194: ok 12845
194: ok 12846
194: ok 12847
194: ok 12848
194: ok 12849
194: ok 12850
194: ok 12851
194: ok 12852
194: ok 12853
194: ok 12854
194: ok 12855
194: ok 12856
194: ok 12857
194: ok 12858
194: ok 12859
194: ok 12860
194: ok 12861
194: ok 12862
194: ok 12863
194: ok 12864
194: ok 12865
194: ok 12866
194: ok 12867
194: ok 12868
194: ok 12869
194: ok 12870
194: ok 12871
194: ok 12872
194: ok 12873
194: ok 12874
194: ok 12875
194: ok 12876
194: ok 12877
194: ok 12878
194: ok 12879
194: ok 12880
194: ok 12881
194: ok 12882
194: ok 12883
194: ok 12884
194: ok 12885
194: ok 12886
194: ok 12887
194: ok 12888
194: ok 12889
194: ok 12890
194: ok 12891
194: ok 12892
194: ok 12893
194: ok 12894
194: ok 12895
194: ok 12896
194: ok 12897
194: ok 12898
194: ok 12899
194: ok 12900
194: ok 12901
194: ok 12902
194: ok 12903
194: ok 12904
194: ok 12905
194: ok 12906
194: ok 12907
194: ok 12908
194: ok 12909
194: ok 12910
194: ok 12911
194: ok 12912
194: ok 12913
194: ok 12914
194: ok 12915
194: ok 12916
194: ok 12917
194: ok 12918
194: ok 12919
194: ok 12920
194: ok 12921
194: ok 12922
194: ok 12923
194: ok 12924
194: ok 12925
194: ok 12926
194: ok 12927
194: ok 12928
194: ok 12929
194: ok 12930
194: ok 12931
194: ok 12932
194: ok 12933
194: ok 12934
194: ok 12935
194: ok 12936
194: ok 12937
194: ok 12938
194: ok 12939
194: ok 12940
194: ok 12941
194: ok 12942
194: ok 12943
194: ok 12944
194: ok 12945
194: ok 12946
194: ok 12947
194: ok 12948
194: ok 12949
194: ok 12950
194: ok 12951
194: ok 12952
194: ok 12953
194: ok 12954
194: ok 12955
194: ok 12956
194: ok 12957
194: ok 12958
194: ok 12959
194: ok 12960
194: ok 12961
194: ok 12962
194: ok 12963
194: ok 12964
194: ok 12965
194: ok 12966
194: ok 12967
194: ok 12968
194: ok 12969
194: ok 12970
194: ok 12971
194: ok 12972
194: ok 12973
194: ok 12974
194: ok 12975
194: ok 12976
194: ok 12977
194: ok 12978
194: ok 12979
194: ok 12980
194: ok 12981
194: ok 12982
194: ok 12983
194: ok 12984
194: ok 12985
194: ok 12986
194: ok 12987
194: ok 12988
194: ok 12989
194: ok 12990
194: ok 12991
194: ok 12992
194: ok 12993
194: ok 12994
194: ok 12995
194: ok 12996
194: ok 12997
194: ok 12998
194: ok 12999
194: ok 13000
194: ok 13001
194: ok 13002
194: ok 13003
194: ok 13004
194: ok 13005
194: ok 13006
194: ok 13007
194: ok 13008
194: ok 13009
194: ok 13010
194: ok 13011
194: ok 13012
194: ok 13013
194: ok 13014
194: ok 13015
194: ok 13016
194: ok 13017
194: ok 13018
194: ok 13019
194: ok 13020
194: ok 13021
194: ok 13022
194: ok 13023
194: ok 13024
194: ok 13025
194: ok 13026
194: ok 13027
194: ok 13028
194: ok 13029
194: ok 13030
194: ok 13031
194: ok 13032
194: ok 13033
194: ok 13034
194: ok 13035
194: ok 13036
194: ok 13037
194: ok 13038
194: ok 13039
194: ok 13040
194: ok 13041
194: ok 13042
194: ok 13043
194: ok 13044
194: ok 13045
194: ok 13046
194: ok 13047
194: ok 13048
194: ok 13049
194: ok 13050
194: ok 13051
194: ok 13052
194: ok 13053
194: ok 13054
194: ok 13055
194: ok 13056
194: ok 13057
194: ok 13058
194: ok 13059
194: ok 13060
194: ok 13061
194: ok 13062
194: ok 13063
194: ok 13064
194: ok 13065
194: ok 13066
194: ok 13067
194: ok 13068
194: ok 13069
194: ok 13070
194: ok 13071
194: ok 13072
194: ok 13073
194: ok 13074
194: ok 13075
194: ok 13076
194: ok 13077
194: ok 13078
194: ok 13079
194: ok 13080
194: ok 13081
194: ok 13082
194: ok 13083
194: ok 13084
194: ok 13085
194: ok 13086
194: ok 13087
194: ok 13088
194: ok 13089
194: ok 13090
194: ok 13091
194: ok 13092
194: ok 13093
194: ok 13094
194: ok 13095
194: ok 13096
194: ok 13097
194: ok 13098
194: ok 13099
194: ok 13100
194: ok 13101
194: ok 13102
194: ok 13103
194: ok 13104
194: ok 13105
194: ok 13106
194: ok 13107
194: ok 13108
194: ok 13109
194: ok 13110
194: ok 13111
194: ok 13112
194: ok 13113
194: ok 13114
194: ok 13115
194: ok 13116
194: ok 13117
194: ok 13118
194: ok 13119
194: ok 13120
194: ok 13121
194: ok 13122
194: ok 13123
194: ok 13124
194: ok 13125
194: ok 13126
194: ok 13127
194: ok 13128
194: ok 13129
194: ok 13130
194: ok 13131
194: ok 13132
194: ok 13133
194: ok 13134
194: ok 13135
194: ok 13136
194: ok 13137
194: ok 13138
194: ok 13139
194: ok 13140
194: ok 13141
194: ok 13142
194: ok 13143
194: ok 13144
194: ok 13145
194: ok 13146
194: ok 13147
194: ok 13148
194: ok 13149
194: ok 13150
194: ok 13151
194: ok 13152
194: ok 13153
194: ok 13154
194: ok 13155
194: ok 13156
194: ok 13157
194: ok 13158
194: ok 13159
194: ok 13160
194: ok 13161
194: ok 13162
194: ok 13163
194: ok 13164
194: ok 13165
194: ok 13166
194: ok 13167
194: ok 13168
194: ok 13169
194: ok 13170
194: ok 13171
194: ok 13172
194: ok 13173
194: ok 13174
194: ok 13175
194: ok 13176
194: ok 13177
194: ok 13178
194: ok 13179
194: ok 13180
194: ok 13181
194: ok 13182
194: ok 13183
194: ok 13184
194: ok 13185
194: ok 13186
194: ok 13187
194: ok 13188
194: ok 13189
194: ok 13190
194: ok 13191
194: ok 13192
194: ok 13193
194: ok 13194
194: ok 13195
194: ok 13196
194: ok 13197
194: ok 13198
194: ok 13199
194: ok 13200
194: ok 13201
194: ok 13202
194: ok 13203
194: ok 13204
194: ok 13205
194: ok 13206
194: ok 13207
194: ok 13208
194: ok 13209
194: ok 13210
194: ok 13211
194: ok 13212
194: ok 13213
194: ok 13214
194: ok 13215
194: ok 13216
194: ok 13217
194: ok 13218
194: ok 13219
194: ok 13220
194: ok 13221
194: ok 13222
194: ok 13223
194: ok 13224
194: ok 13225
194: ok 13226
194: ok 13227
194: ok 13228
194: ok 13229
194: ok 13230
194: ok 13231
194: ok 13232
194: ok 13233
194: ok 13234
194: ok 13235
194: ok 13236
194: ok 13237
194: ok 13238
194: ok 13239
194: ok 13240
194: ok 13241
194: ok 13242
194: ok 13243
194: ok 13244
194: ok 13245
194: ok 13246
194: ok 13247
194: ok 13248
194: ok 13249
194: ok 13250
194: ok 13251
194: ok 13252
194: ok 13253
194: ok 13254
194: ok 13255
194: ok 13256
194: ok 13257
194: ok 13258
194: ok 13259
194: ok 13260
194: ok 13261
194: ok 13262
194: ok 13263
194: ok 13264
194: ok 13265
194: ok 13266
194: ok 13267
194: ok 13268
194: ok 13269
194: ok 13270
194: ok 13271
194: ok 13272
194: ok 13273
194: ok 13274
194: ok 13275
194: ok 13276
194: ok 13277
194: ok 13278
194: ok 13279
194: ok 13280
194: ok 13281
194: ok 13282
194: ok 13283
194: ok 13284
194: ok 13285
194: ok 13286
194: ok 13287
194: ok 13288
194: ok 13289
194: ok 13290
194: ok 13291
194: ok 13292
194: ok 13293
194: ok 13294
194: ok 13295
194: ok 13296
194: ok 13297
194: ok 13298
194: ok 13299
194: ok 13300
194: ok 13301
194: ok 13302
194: ok 13303
194: ok 13304
194: ok 13305
194: ok 13306
194: ok 13307
194: ok 13308
194: ok 13309
194: ok 13310
194: ok 13311
194: ok 13312
194: ok 13313
194: ok 13314
194: ok 13315
194: ok 13316
194: ok 13317
194: ok 13318
194: ok 13319
194: ok 13320
194: ok 13321
194: ok 13322
194: ok 13323
194: ok 13324
194: ok 13325
194: ok 13326
194: ok 13327
194: ok 13328
194: ok 13329
194: ok 13330
194: ok 13331
194: ok 13332
194: ok 13333
194: ok 13334
194: ok 13335
194: ok 13336
194: ok 13337
194: ok 13338
194: ok 13339
194: ok 13340
194: ok 13341
194: ok 13342
194: ok 13343
194: ok 13344
194: ok 13345
194: ok 13346
194: ok 13347
194: ok 13348
194: ok 13349
194: ok 13350
194: ok 13351
194: ok 13352
194: ok 13353
194: ok 13354
194: ok 13355
194: ok 13356
194: ok 13357
194: ok 13358
194: ok 13359
194: ok 13360
194: ok 13361
194: ok 13362
194: ok 13363
194: ok 13364
194: ok 13365
194: ok 13366
194: ok 13367
194: ok 13368
194: ok 13369
194: ok 13370
194: ok 13371
194: ok 13372
194: ok 13373
194: ok 13374
194: ok 13375
194: ok 13376
194: ok 13377
194: ok 13378
194: ok 13379
194: ok 13380
194: ok 13381
194: ok 13382
194: ok 13383
194: ok 13384
194: ok 13385
194: ok 13386
194: ok 13387
194: ok 13388
194: ok 13389
194: ok 13390
194: ok 13391
194: ok 13392
194: ok 13393
194: ok 13394
194: ok 13395
194: ok 13396
194: ok 13397
194: ok 13398
194: ok 13399
194: ok 13400
194: ok 13401
194: ok 13402
194: ok 13403
194: ok 13404
194: ok 13405
194: ok 13406
194: ok 13407
194: ok 13408
194: ok 13409
194: ok 13410
194: ok 13411
194: ok 13412
194: ok 13413
194: ok 13414
194: ok 13415
194: ok 13416
194: ok 13417
194: ok 13418
194: ok 13419
194: ok 13420
194: ok 13421
194: ok 13422
194: ok 13423
194: ok 13424
194: ok 13425
194: ok 13426
194: ok 13427
194: ok 13428
194: ok 13429
194: ok 13430
194: ok 13431
194: ok 13432
194: ok 13433
194: ok 13434
194: ok 13435
194: ok 13436
194: ok 13437
194: ok 13438
194: ok 13439
194: ok 13440
194: ok 13441
194: ok 13442
194: ok 13443
194: ok 13444
194: ok 13445
194: ok 13446
194: ok 13447
194: ok 13448
194: ok 13449
194: ok 13450
194: ok 13451
194: ok 13452
194: ok 13453
194: ok 13454
194: ok 13455
194: ok 13456
194: ok 13457
194: ok 13458
194: ok 13459
194: ok 13460
194: ok 13461
194: ok 13462
194: ok 13463
194: ok 13464
194: ok 13465
194: ok 13466
194: ok 13467
194: ok 13468
194: ok 13469
194: ok 13470
194: ok 13471
194: ok 13472
194: ok 13473
194: ok 13474
194: ok 13475
194: ok 13476
194: ok 13477
194: ok 13478
194: ok 13479
194: ok 13480
194: ok 13481
194: ok 13482
194: ok 13483
194: ok 13484
194: ok 13485
194: ok 13486
194: ok 13487
194: ok 13488
194: ok 13489
194: ok 13490
194: ok 13491
194: ok 13492
194: ok 13493
194: ok 13494
194: ok 13495
194: ok 13496
194: ok 13497
194: ok 13498
194: ok 13499
194: ok 13500
194: ok 13501
194: ok 13502
194: ok 13503
194: ok 13504
194: ok 13505
194: ok 13506
194: ok 13507
194: ok 13508
194: ok 13509
194: ok 13510
194: ok 13511
194: ok 13512
194: ok 13513
194: ok 13514
194: ok 13515
194: ok 13516
194: ok 13517
194: ok 13518
194: ok 13519
194: ok 13520
194: ok 13521
194: ok 13522
194: ok 13523
194: ok 13524
194: ok 13525
194: ok 13526
194: ok 13527
194: ok 13528
194: ok 13529
194: ok 13530
194: ok 13531
194: ok 13532
194: ok 13533
194: ok 13534
194: ok 13535
194: ok 13536
194: ok 13537
194: ok 13538
194: ok 13539
194: ok 13540
194: ok 13541
194: ok 13542
194: ok 13543
194: ok 13544
194: ok 13545
194: ok 13546
194: ok 13547
194: ok 13548
194: ok 13549
194: ok 13550
194: ok 13551
194: ok 13552
194: ok 13553
194: ok 13554
194: ok 13555
194: ok 13556
194: ok 13557
194: ok 13558
194: ok 13559
194: ok 13560
194: ok 13561
194: ok 13562
194: ok 13563
194: ok 13564
194: ok 13565
194: ok 13566
194: ok 13567
194: ok 13568
194: ok 13569
194: ok 13570
194: ok 13571
194: ok 13572
194: ok 13573
194: ok 13574
194: ok 13575
194: ok 13576
194: ok 13577
194: ok 13578
194: ok 13579
194: ok 13580
194: ok 13581
194: ok 13582
194: ok 13583
194: ok 13584
194: ok 13585
194: ok 13586
194: ok 13587
194: ok 13588
194: ok 13589
194: ok 13590
194: ok 13591
194: ok 13592
194: ok 13593
194: ok 13594
194: ok 13595
194: ok 13596
194: ok 13597
194: ok 13598
194: ok 13599
194: ok 13600
194: ok 13601
194: ok 13602
194: ok 13603
194: ok 13604
194: ok 13605
194: ok 13606
194: ok 13607
194: ok 13608
194: ok 13609
194: ok 13610
194: ok 13611
194: ok 13612
194: ok 13613
194: ok 13614
194: ok 13615
194: ok 13616
194: ok 13617
194: ok 13618
194: ok 13619
194: ok 13620
194: ok 13621
194: ok 13622
194: ok 13623
194: ok 13624
194: ok 13625
194: ok 13626
194: ok 13627
194: ok 13628
194: ok 13629
194: ok 13630
194: ok 13631
194: ok 13632
194: ok 13633
194: ok 13634
194: ok 13635
194: ok 13636
194: ok 13637
194: ok 13638
194: ok 13639
194: ok 13640
194: ok 13641
194: ok 13642
194: ok 13643
194: ok 13644
194: ok 13645
194: ok 13646
194: ok 13647
194: ok 13648
194: ok 13649
194: ok 13650
194: ok 13651
194: ok 13652
194: ok 13653
194: ok 13654
194: ok 13655
194: ok 13656
194: ok 13657
194: ok 13658
194: ok 13659
194: ok 13660
194: ok 13661
194: ok 13662
194: ok 13663
194: ok 13664
194: ok 13665
194: ok 13666
194: ok 13667
194: ok 13668
194: ok 13669
194: ok 13670
194: ok 13671
194: ok 13672
194: ok 13673
194: ok 13674
194: ok 13675
194: ok 13676
194: ok 13677
194: ok 13678
194: ok 13679
194: ok 13680
194: ok 13681
194: ok 13682
194: ok 13683
194: ok 13684
194: ok 13685
194: ok 13686
194: ok 13687
194: ok 13688
194: ok 13689
194: ok 13690
194: ok 13691
194: ok 13692
194: ok 13693
194: ok 13694
194: ok 13695
194: ok 13696
194: ok 13697
194: ok 13698
194: ok 13699
194: ok 13700
194: ok 13701
194: ok 13702
194: ok 13703
194: ok 13704
194: ok 13705
194: ok 13706
194: ok 13707
194: ok 13708
194: ok 13709
194: ok 13710
194: ok 13711
194: ok 13712
194: ok 13713
194: ok 13714
194: ok 13715
194: ok 13716
194: ok 13717
194: ok 13718
194: ok 13719
194: ok 13720
194: ok 13721
194: ok 13722
194: ok 13723
194: ok 13724
194: ok 13725
194: ok 13726
194: ok 13727
194: ok 13728
194: ok 13729
194: ok 13730
194: ok 13731
194: ok 13732
194: ok 13733
194: ok 13734
194: ok 13735
194: ok 13736
194: ok 13737
194: ok 13738
194: ok 13739
194: ok 13740
194: ok 13741
194: ok 13742
194: ok 13743
194: ok 13744
194: ok 13745
194: ok 13746
194: ok 13747
194: ok 13748
194: ok 13749
194: ok 13750
194: ok 13751
194: ok 13752
194: ok 13753
194: ok 13754
194: ok 13755
194: ok 13756
194: ok 13757
194: ok 13758
194: ok 13759
194: ok 13760
194: ok 13761
194: ok 13762
194: ok 13763
194: ok 13764
194: ok 13765
194: ok 13766
194: ok 13767
194: ok 13768
194: ok 13769
194: ok 13770
194: ok 13771
194: ok 13772
194: ok 13773
194: ok 13774
194: ok 13775
194: ok 13776
194: ok 13777
194: ok 13778
194: ok 13779
194: ok 13780
194: ok 13781
194: ok 13782
194: ok 13783
194: ok 13784
194: ok 13785
194: ok 13786
194: ok 13787
194: ok 13788
194: ok 13789
194: ok 13790
194: ok 13791
194: ok 13792
194: ok 13793
194: ok 13794
194: ok 13795
194: ok 13796
194: ok 13797
194: ok 13798
194: ok 13799
194: ok 13800
194: ok 13801
194: ok 13802
194: ok 13803
194: ok 13804
194: ok 13805
194: ok 13806
194: ok 13807
194: ok 13808
194: ok 13809
194: ok 13810
194: ok 13811
194: ok 13812
194: ok 13813
194: ok 13814
194: ok 13815
194: ok 13816
194: ok 13817
194: ok 13818
194: ok 13819
194: ok 13820
194: ok 13821
194: ok 13822
194: ok 13823
194: ok 13824
194: ok 13825
194: ok 13826
194: ok 13827
194: ok 13828
194: ok 13829
194: ok 13830
194: ok 13831
194: ok 13832
194: ok 13833
194: ok 13834
194: ok 13835
194: ok 13836
194: ok 13837
194: ok 13838
194: ok 13839
194: ok 13840
194: ok 13841
194: ok 13842
194: ok 13843
194: ok 13844
194: ok 13845
194: ok 13846
194: ok 13847
194: ok 13848
194: ok 13849
194: ok 13850
194: ok 13851
194: ok 13852
194: ok 13853
194: ok 13854
194: ok 13855
194: ok 13856
194: ok 13857
194: ok 13858
194: ok 13859
194: ok 13860
194: ok 13861
194: ok 13862
194: ok 13863
194: ok 13864
194: ok 13865
194: ok 13866
194: ok 13867
194: ok 13868
194: ok 13869
194: ok 13870
194: ok 13871
194: ok 13872
194: ok 13873
194: ok 13874
194: ok 13875
194: ok 13876
194: ok 13877
194: ok 13878
194: ok 13879
194: ok 13880
194: ok 13881
194: ok 13882
194: ok 13883
194: ok 13884
194: ok 13885
194: ok 13886
194: ok 13887
194: ok 13888
194: ok 13889
194: ok 13890
194: ok 13891
194: ok 13892
194: ok 13893
194: ok 13894
194: ok 13895
194: ok 13896
194: ok 13897
194: ok 13898
194: ok 13899
194: ok 13900
194: ok 13901
194: ok 13902
194: ok 13903
194: ok 13904
194: ok 13905
194: ok 13906
194: ok 13907
194: ok 13908
194: ok 13909
194: ok 13910
194: ok 13911
194: ok 13912
194: ok 13913
194: ok 13914
194: ok 13915
194: ok 13916
194: ok 13917
194: ok 13918
194: ok 13919
194: ok 13920
194: ok 13921
194: ok 13922
194: ok 13923
194: ok 13924
194: ok 13925
194: ok 13926
194: ok 13927
194: ok 13928
194: ok 13929
194: ok 13930
194: ok 13931
194: ok 13932
194: ok 13933
194: ok 13934
194: ok 13935
194: ok 13936
194: ok 13937
194: ok 13938
194: ok 13939
194: ok 13940
194: ok 13941
194: ok 13942
194: ok 13943
194: ok 13944
194: ok 13945
194: ok 13946
194: ok 13947
194: ok 13948
194: ok 13949
194: ok 13950
194: ok 13951
194: ok 13952
194: ok 13953
194: ok 13954
194: ok 13955
194: ok 13956
194: ok 13957
194: ok 13958
194: ok 13959
194: ok 13960
194: ok 13961
194: ok 13962
194: ok 13963
194: ok 13964
194: ok 13965
194: ok 13966
194: ok 13967
194: ok 13968
194: ok 13969
194: ok 13970
194: ok 13971
194: ok 13972
194: ok 13973
194: ok 13974
194: ok 13975
194: ok 13976
194: ok 13977
194: ok 13978
194: ok 13979
194: ok 13980
194: ok 13981
194: ok 13982
194: ok 13983
194: ok 13984
194: ok 13985
194: ok 13986
194: ok 13987
194: ok 13988
194: ok 13989
194: ok 13990
194: ok 13991
194: ok 13992
194: ok 13993
194: ok 13994
194: ok 13995
194: ok 13996
194: ok 13997
194: ok 13998
194: ok 13999
194: ok 14000
194: ok 14001
194: ok 14002
194: ok 14003
194: ok 14004
194: ok 14005
194: ok 14006
194: ok 14007
194: ok 14008
194: ok 14009
194: ok 14010
194: ok 14011
194: ok 14012
194: ok 14013
194: ok 14014
194: ok 14015
194: ok 14016
194: ok 14017
194: ok 14018
194: ok 14019
194: ok 14020
194: ok 14021
194: ok 14022
194: ok 14023
194: ok 14024
194: ok 14025
194: ok 14026
194: ok 14027
194: ok 14028
194: ok 14029
194: ok 14030
194: ok 14031
194: ok 14032
194: ok 14033
194: ok 14034
194: ok 14035
194: ok 14036
194: ok 14037
194: ok 14038
194: ok 14039
194: ok 14040
194: ok 14041
194: ok 14042
194: ok 14043
194: ok 14044
194: ok 14045
194: ok 14046
194: ok 14047
194: ok 14048
194: ok 14049
194: ok 14050
194: ok 14051
194: ok 14052
194: ok 14053
194: ok 14054
194: ok 14055
194: ok 14056
194: ok 14057
194: ok 14058
194: ok 14059
194: ok 14060
194: ok 14061
194: ok 14062
194: ok 14063
194: ok 14064
194: ok 14065
194: ok 14066
194: ok 14067
194: ok 14068
194: ok 14069
194: ok 14070
194: ok 14071
194: ok 14072
194: ok 14073
194: ok 14074
194: ok 14075
194: ok 14076
194: ok 14077
194: ok 14078
194: ok 14079
194: ok 14080
194: ok 14081
194: ok 14082
194: ok 14083
194: ok 14084
194: ok 14085
194: ok 14086
194: ok 14087
194: ok 14088
194: ok 14089
194: ok 14090
194: ok 14091
194: ok 14092
194: ok 14093
194: ok 14094
194: ok 14095
194: ok 14096
194: ok 14097
194: ok 14098
194: ok 14099
194: ok 14100
194: ok 14101
194: ok 14102
194: ok 14103
194: ok 14104
194: ok 14105
194: ok 14106
194: ok 14107
194: ok 14108
194: ok 14109
194: ok 14110
194: ok 14111
194: ok 14112
194: ok 14113
194: ok 14114
194: ok 14115
194: ok 14116
194: ok 14117
194: ok 14118
194: ok 14119
194: ok 14120
194: ok 14121
194: ok 14122
194: ok 14123
194: ok 14124
194: ok 14125
194: ok 14126
194: ok 14127
194: ok 14128
194: ok 14129
194: ok 14130
194: ok 14131
194: ok 14132
194: ok 14133
194: ok 14134
194: ok 14135
194: ok 14136
194: ok 14137
194: ok 14138
194: ok 14139
194: ok 14140
194: ok 14141
194: ok 14142
194: ok 14143
194: ok 14144
194: ok 14145
194: ok 14146
194: ok 14147
194: ok 14148
194: ok 14149
194: ok 14150
194: ok 14151
194: ok 14152
194: ok 14153
194: ok 14154
194: ok 14155
194: ok 14156
194: ok 14157
194: ok 14158
194: ok 14159
194: ok 14160
194: ok 14161
194: ok 14162
194: ok 14163
194: ok 14164
194: ok 14165
194: ok 14166
194: ok 14167
194: ok 14168
194: ok 14169
194: ok 14170
194: ok 14171
194: ok 14172
194: ok 14173
194: ok 14174
194: ok 14175
194: ok 14176
194: ok 14177
194: ok 14178
194: ok 14179
194: ok 14180
194: ok 14181
194: ok 14182
194: ok 14183
194: ok 14184
194: ok 14185
194: ok 14186
194: ok 14187
194: ok 14188
194: ok 14189
194: ok 14190
194: ok 14191
194: ok 14192
194: ok 14193
194: ok 14194
194: ok 14195
194: ok 14196
194: ok 14197
194: ok 14198
194: ok 14199
194: ok 14200
194: ok 14201
194: ok 14202
194: ok 14203
194: ok 14204
194: ok 14205
194: ok 14206
194: ok 14207
194: ok 14208
194: ok 14209
194: ok 14210
194: ok 14211
194: ok 14212
194: ok 14213
194: ok 14214
194: ok 14215
194: ok 14216
194: ok 14217
194: ok 14218
194: ok 14219
194: ok 14220
194: ok 14221
194: ok 14222
194: ok 14223
194: ok 14224
194: ok 14225
194: ok 14226
194: ok 14227
194: ok 14228
194: ok 14229
194: ok 14230
194: ok 14231
194: ok 14232
194: ok 14233
194: ok 14234
194: ok 14235
194: ok 14236
194: ok 14237
194: ok 14238
194: ok 14239
194: ok 14240
194: ok 14241
194: ok 14242
194: ok 14243
194: ok 14244
194: ok 14245
194: ok 14246
194: ok 14247
194: ok 14248
194: ok 14249
194: ok 14250
194: ok 14251
194: ok 14252
194: ok 14253
194: ok 14254
194: ok 14255
194: ok 14256
194: ok 14257
194: ok 14258
194: ok 14259
194: ok 14260
194: ok 14261
194: ok 14262
194: ok 14263
194: ok 14264
194: ok 14265
194: ok 14266
194: ok 14267
194: ok 14268
194: ok 14269
194: ok 14270
194: ok 14271
194: ok 14272
194: ok 14273
194: ok 14274
194: ok 14275
194: ok 14276
194: ok 14277
194: ok 14278
194: ok 14279
194: ok 14280
194: ok 14281
194: ok 14282
194: ok 14283
194: ok 14284
194: ok 14285
194: ok 14286
194: ok 14287
194: ok 14288
194: ok 14289
194: ok 14290
194: ok 14291
194: ok 14292
194: ok 14293
194: ok 14294
194: ok 14295
194: ok 14296
194: ok 14297
194: ok 14298
194: ok 14299
194: ok 14300
194: ok 14301
194: ok 14302
194: ok 14303
194: ok 14304
194: ok 14305
194: ok 14306
194: ok 14307
194: ok 14308
194: ok 14309
194: ok 14310
194: ok 14311
194: ok 14312
194: ok 14313
194: ok 14314
194: ok 14315
194: ok 14316
194: ok 14317
194: ok 14318
194: ok 14319
194: ok 14320
194: ok 14321
194: ok 14322
194: ok 14323
194: ok 14324
194: ok 14325
194: ok 14326
194: ok 14327
194: ok 14328
194: ok 14329
194: ok 14330
194: ok 14331
194: ok 14332
194: ok 14333
194: ok 14334
194: ok 14335
194: ok 14336
194: ok 14337
194: ok 14338
194: ok 14339
194: ok 14340
194: ok 14341
194: ok 14342
194: ok 14343
194: ok 14344
194: ok 14345
194: ok 14346
194: ok 14347
194: ok 14348
194: ok 14349
194: ok 14350
194: ok 14351
194: ok 14352
194: ok 14353
194: ok 14354
194: ok 14355
194: ok 14356
194: ok 14357
194: ok 14358
194: ok 14359
194: ok 14360
194: ok 14361
194: ok 14362
194: ok 14363
194: ok 14364
194: ok 14365
194: ok 14366
194: ok 14367
194: ok 14368
194: ok 14369
194: ok 14370
194: ok 14371
194: ok 14372
194: ok 14373
194: ok 14374
194: ok 14375
194: ok 14376
194: ok 14377
194: ok 14378
194: ok 14379
194: ok 14380
194: ok 14381
194: ok 14382
194: ok 14383
194: ok 14384
194: ok 14385
194: ok 14386
194: ok 14387
194: ok 14388
194: ok 14389
194: ok 14390
194: ok 14391
194: ok 14392
194: ok 14393
194: ok 14394
194: ok 14395
194: ok 14396
194: ok 14397
194: ok 14398
194: ok 14399
194: ok 14400
194: ok 14401
194: ok 14402
194: ok 14403
194: ok 14404
194: ok 14405
194: ok 14406
194: ok 14407
194: ok 14408
194: ok 14409
194: ok 14410
194: ok 14411
194: ok 14412
194: ok 14413
194: ok 14414
194: ok 14415
194: ok 14416
194: ok 14417
194: ok 14418
194: ok 14419
194: ok 14420
194: ok 14421
194: ok 14422
194: ok 14423
194: ok 14424
194: ok 14425
194: ok 14426
194: ok 14427
194: ok 14428
194: ok 14429
194: ok 14430
194: ok 14431
194: ok 14432
194: ok 14433
194: ok 14434
194: ok 14435
194: ok 14436
194: ok 14437
194: ok 14438
194: ok 14439
194: ok 14440
194: ok 14441
194: ok 14442
194: ok 14443
194: ok 14444
194: ok 14445
194: ok 14446
194: ok 14447
194: ok 14448
194: ok 14449
194: ok 14450
194: ok 14451
194: ok 14452
194: ok 14453
194: ok 14454
194: ok 14455
194: ok 14456
194: ok 14457
194: ok 14458
194: ok 14459
194: ok 14460
194: ok 14461
194: ok 14462
194: ok 14463
194: ok 14464
194: ok 14465
194: ok 14466
194: ok 14467
194: ok 14468
194: ok 14469
194: ok 14470
194: ok 14471
194: ok 14472
194: ok 14473
194: ok 14474
194: ok 14475
194: ok 14476
194: ok 14477
194: ok 14478
194: ok 14479
194: ok 14480
194: ok 14481
194: ok 14482
194: ok 14483
194: ok 14484
194: ok 14485
194: ok 14486
194: ok 14487
194: ok 14488
194: ok 14489
194: ok 14490
194: ok 14491
194: ok 14492
194: ok 14493
194: ok 14494
194: ok 14495
194: ok 14496
194: ok 14497
194: ok 14498
194: ok 14499
194: ok 14500
194: ok 14501
194: ok 14502
194: ok 14503
194: ok 14504
194: ok 14505
194: ok 14506
194: ok 14507
194: ok 14508
194: ok 14509
194: ok 14510
194: ok 14511
194: ok 14512
194: ok 14513
194: ok 14514
194: ok 14515
194: ok 14516
194: ok 14517
194: ok 14518
194: ok 14519
194: ok 14520
194: ok 14521
194: ok 14522
194: ok 14523
194: ok 14524
194: ok 14525
194: ok 14526
194: ok 14527
194: ok 14528
194: ok 14529
194: ok 14530
194: ok 14531
194: ok 14532
194: ok 14533
194: ok 14534
194: ok 14535
194: ok 14536
194: ok 14537
194: ok 14538
194: ok 14539
194: ok 14540
194: ok 14541
194: ok 14542
194: ok 14543
194: ok 14544
194: ok 14545
194: ok 14546
194: ok 14547
194: ok 14548
194: ok 14549
194: ok 14550
194: ok 14551
194: ok 14552
194: ok 14553
194: ok 14554
194: ok 14555
194: ok 14556
194: ok 14557
194: ok 14558
194: ok 14559
194: ok 14560
194: ok 14561
194: ok 14562
194: ok 14563
194: ok 14564
194: ok 14565
194: ok 14566
194: ok 14567
194: ok 14568
194: ok 14569
194: ok 14570
194: ok 14571
194: ok 14572
194: ok 14573
194: ok 14574
194: ok 14575
194: ok 14576
194: ok 14577
194: ok 14578
194: ok 14579
194: ok 14580
194: ok 14581
194: ok 14582
194: ok 14583
194: ok 14584
194: ok 14585
194: ok 14586
194: ok 14587
194: ok 14588
194: ok 14589
194: ok 14590
194: ok 14591
194: ok 14592
194: ok 14593
194: ok 14594
194: ok 14595
194: ok 14596
194: ok 14597
194: ok 14598
194: ok 14599
194: ok 14600
194: ok 14601
194: ok 14602
194: ok 14603
194: ok 14604
194: ok 14605
194: ok 14606
194: ok 14607
194: ok 14608
194: ok 14609
194: ok 14610
194: ok 14611
194: ok 14612
194: ok 14613
194: ok 14614
194: ok 14615
194: ok 14616
194: ok 14617
194: ok 14618
194: ok 14619
194: ok 14620
194: ok 14621
194: ok 14622
194: ok 14623
194: ok 14624
194: ok 14625
194: ok 14626
194: ok 14627
194: ok 14628
194: ok 14629
194: ok 14630
194: ok 14631
194: ok 14632
194: ok 14633
194: ok 14634
194: ok 14635
194: ok 14636
194: ok 14637
194: ok 14638
194: ok 14639
194: ok 14640
194: ok 14641
194: ok 14642
194: ok 14643
194: ok 14644
194: ok 14645
194: ok 14646
194: ok 14647
194: ok 14648
194: ok 14649
194: ok 14650
194: ok 14651
194: ok 14652
194: ok 14653
194: ok 14654
194: ok 14655
194: ok 14656
194: ok 14657
194: ok 14658
194: ok 14659
194: ok 14660
194: ok 14661
194: ok 14662
194: ok 14663
194: ok 14664
194: ok 14665
194: ok 14666
194: ok 14667
194: ok 14668
194: ok 14669
194: ok 14670
194: ok 14671
194: ok 14672
194: ok 14673
194: ok 14674
194: ok 14675
194: ok 14676
194: ok 14677
194: ok 14678
194: ok 14679
194: ok 14680
194: ok 14681
194: ok 14682
194: ok 14683
194: ok 14684
194: ok 14685
194: ok 14686
194: ok 14687
194: ok 14688
194: ok 14689
194: ok 14690
194: ok 14691
194: ok 14692
194: ok 14693
194: ok 14694
194: ok 14695
194: ok 14696
194: ok 14697
194: ok 14698
194: ok 14699
194: ok 14700
194: ok 14701
194: ok 14702
194: ok 14703
194: ok 14704
194: ok 14705
194: ok 14706
194: ok 14707
194: ok 14708
194: ok 14709
194: ok 14710
194: ok 14711
194: ok 14712
194: ok 14713
194: ok 14714
194: ok 14715
194: ok 14716
194: ok 14717
194: ok 14718
194: ok 14719
194: ok 14720
194: ok 14721
194: ok 14722
194: ok 14723
194: ok 14724
194: ok 14725
194: ok 14726
194: ok 14727
194: ok 14728
194: ok 14729
194: ok 14730
194: ok 14731
194: ok 14732
194: ok 14733
194: ok 14734
194: ok 14735
194: ok 14736
194: ok 14737
194: ok 14738
194: ok 14739
194: ok 14740
194: ok 14741
194: ok 14742
194: ok 14743
194: ok 14744
194: ok 14745
194: ok 14746
194: ok 14747
194: ok 14748
194: ok 14749
194: ok 14750
194: ok 14751
194: ok 14752
194: ok 14753
194: ok 14754
194: ok 14755
194: ok 14756
194: ok 14757
194: ok 14758
194: ok 14759
194: ok 14760
194: ok 14761
194: ok 14762
194: ok 14763
194: ok 14764
194: ok 14765
194: ok 14766
194: ok 14767
194: ok 14768
194: ok 14769
194: ok 14770
194: ok 14771
194: ok 14772
194: ok 14773
194: ok 14774
194: ok 14775
194: ok 14776
194: ok 14777
194: ok 14778
194: ok 14779
194: ok 14780
194: ok 14781
194: ok 14782
194: ok 14783
194: ok 14784
194: ok 14785
194: ok 14786
194: ok 14787
194: ok 14788
194: ok 14789
194: ok 14790
194: ok 14791
194: ok 14792
194: ok 14793
194: ok 14794
194: ok 14795
194: ok 14796
194: ok 14797
194: ok 14798
194: ok 14799
194: ok 14800
194: ok 14801
194: ok 14802
194: ok 14803
194: ok 14804
194: ok 14805
194: ok 14806
194: ok 14807
194: ok 14808
194: ok 14809
194: ok 14810
194: ok 14811
194: ok 14812
194: ok 14813
194: ok 14814
194: ok 14815
194: ok 14816
194: ok 14817
194: ok 14818
194: ok 14819
194: ok 14820
194: ok 14821
194: ok 14822
194: ok 14823
194: ok 14824
194: ok 14825
194: ok 14826
194: ok 14827
194: ok 14828
194: ok 14829
194: ok 14830
194: ok 14831
194: ok 14832
194: ok 14833
194: ok 14834
194: ok 14835
194: ok 14836
194: ok 14837
194: ok 14838
194: ok 14839
194: ok 14840
194: ok 14841
194: ok 14842
194: ok 14843
194: ok 14844
194: ok 14845
194: ok 14846
194: ok 14847
194: ok 14848
194: ok 14849
194: ok 14850
194: ok 14851
194: ok 14852
194: ok 14853
194: ok 14854
194: ok 14855
194: ok 14856
194: ok 14857
194: ok 14858
194: ok 14859
194: ok 14860
194: ok 14861
194: ok 14862
194: ok 14863
194: ok 14864
194: ok 14865
194: ok 14866
194: ok 14867
194: ok 14868
194: ok 14869
194: ok 14870
194: ok 14871
194: ok 14872
194: ok 14873
194: ok 14874
194: ok 14875
194: ok 14876
194: ok 14877
194: ok 14878
194: ok 14879
194: ok 14880
194: ok 14881
194: ok 14882
194: ok 14883
194: ok 14884
194: ok 14885
194: ok 14886
194: ok 14887
194: ok 14888
194: ok 14889
194: ok 14890
194: ok 14891
194: ok 14892
194: ok 14893
194: ok 14894
194: ok 14895
194: ok 14896
194: ok 14897
194: ok 14898
194: ok 14899
194: ok 14900
194: ok 14901
194: ok 14902
194: ok 14903
194: ok 14904
194: ok 14905
194: ok 14906
194: ok 14907
194: ok 14908
194: ok 14909
194: ok 14910
194: ok 14911
194: ok 14912
194: ok 14913
194: ok 14914
194: ok 14915
194: ok 14916
194: ok 14917
194: ok 14918
194: ok 14919
194: ok 14920
194: ok 14921
194: ok 14922
194: ok 14923
194: ok 14924
194: ok 14925
194: ok 14926
194: ok 14927
194: ok 14928
194: ok 14929
194: ok 14930
194: ok 14931
194: ok 14932
194: ok 14933
194: ok 14934
194: ok 14935
194: ok 14936
194: ok 14937
194: ok 14938
194: ok 14939
194: ok 14940
194: ok 14941
194: ok 14942
194: ok 14943
194: ok 14944
194: ok 14945
194: ok 14946
194: ok 14947
194: ok 14948
194: ok 14949
194: ok 14950
194: ok 14951
194: ok 14952
194: ok 14953
194: ok 14954
194: ok 14955
194: ok 14956
194: ok 14957
194: ok 14958
194: ok 14959
194: ok 14960
194: ok 14961
194: ok 14962
194: ok 14963
194: ok 14964
194: ok 14965
194: ok 14966
194: ok 14967
194: ok 14968
194: ok 14969
194: ok 14970
194: ok 14971
194: ok 14972
194: ok 14973
194: ok 14974
194: ok 14975
194: ok 14976
194: ok 14977
194: ok 14978
194: ok 14979
194: ok 14980
194: ok 14981
194: ok 14982
194: ok 14983
194: ok 14984
194: ok 14985
194: ok 14986
194: ok 14987
194: ok 14988
194: ok 14989
194: ok 14990
194: ok 14991
194: ok 14992
194: ok 14993
194: ok 14994
194: ok 14995
194: ok 14996
194: ok 14997
194: ok 14998
194: ok 14999
194: ok 15000
194: # math: passed testBasics_vector3
194: # math: entering testBasics_matrix3x3
194: ok 15001
194: ok 15002
194: ok 15003
194: ok 15004
194: ok 15005
194: ok 15006
194: ok 15007
194: ok 15008
194: ok 15009
194: ok 15010
194: ok 15011
194: ok 15012
194: ok 15013
194: ok 15014
194: ok 15015
194: ok 15016
194: ok 15017
194: ok 15018
194: ok 15019
194: ok 15020
194: ok 15021
194: ok 15022
194: ok 15023
194: ok 15024
194: ok 15025
194: ok 15026
194: ok 15027
194: ok 15028
194: ok 15029
194: ok 15030
194: ok 15031
194: ok 15032
194: ok 15033
194: ok 15034
194: ok 15035
194: ok 15036
194: ok 15037
194: ok 15038
194: ok 15039
194: ok 15040
194: ok 15041
194: ok 15042
194: ok 15043
194: ok 15044
194: ok 15045
194: ok 15046
194: ok 15047
194: ok 15048
194: ok 15049
194: ok 15050
194: ok 15051
194: ok 15052
194: ok 15053
194: ok 15054
194: ok 15055
194: ok 15056
194: ok 15057
194: ok 15058
194: ok 15059
194: ok 15060
194: ok 15061
194: ok 15062
194: ok 15063
194: ok 15064
194: ok 15065
194: ok 15066
194: ok 15067
194: ok 15068
194: ok 15069
194: ok 15070
194: ok 15071
194: ok 15072
194: ok 15073
194: ok 15074
194: ok 15075
194: ok 15076
194: ok 15077
194: ok 15078
194: ok 15079
194: ok 15080
194: ok 15081
194: ok 15082
194: ok 15083
194: ok 15084
194: ok 15085
194: ok 15086
194: ok 15087
194: ok 15088
194: ok 15089
194: ok 15090
194: ok 15091
194: ok 15092
194: ok 15093
194: ok 15094
194: ok 15095
194: ok 15096
194: ok 15097
194: ok 15098
194: ok 15099
194: ok 15100
194: ok 15101
194: ok 15102
194: ok 15103
194: ok 15104
194: ok 15105
194: ok 15106
194: ok 15107
194: ok 15108
194: ok 15109
194: ok 15110
194: ok 15111
194: ok 15112
194: ok 15113
194: ok 15114
194: ok 15115
194: ok 15116
194: ok 15117
194: ok 15118
194: ok 15119
194: ok 15120
194: ok 15121
194: ok 15122
194: ok 15123
194: ok 15124
194: ok 15125
194: ok 15126
194: ok 15127
194: ok 15128
194: ok 15129
194: ok 15130
194: ok 15131
194: ok 15132
194: ok 15133
194: ok 15134
194: ok 15135
194: ok 15136
194: ok 15137
194: ok 15138
194: ok 15139
194: ok 15140
194: ok 15141
194: ok 15142
194: ok 15143
194: ok 15144
194: ok 15145
194: ok 15146
194: ok 15147
194: ok 15148
194: ok 15149
194: ok 15150
194: ok 15151
194: ok 15152
194: ok 15153
194: ok 15154
194: ok 15155
194: ok 15156
194: ok 15157
194: ok 15158
194: ok 15159
194: ok 15160
194: ok 15161
194: ok 15162
194: ok 15163
194: ok 15164
194: ok 15165
194: ok 15166
194: ok 15167
194: ok 15168
194: ok 15169
194: ok 15170
194: ok 15171
194: ok 15172
194: ok 15173
194: ok 15174
194: ok 15175
194: ok 15176
194: ok 15177
194: ok 15178
194: ok 15179
194: ok 15180
194: ok 15181
194: ok 15182
194: ok 15183
194: ok 15184
194: ok 15185
194: ok 15186
194: ok 15187
194: ok 15188
194: ok 15189
194: ok 15190
194: ok 15191
194: ok 15192
194: ok 15193
194: ok 15194
194: ok 15195
194: ok 15196
194: ok 15197
194: ok 15198
194: ok 15199
194: ok 15200
194: ok 15201
194: ok 15202
194: ok 15203
194: ok 15204
194: ok 15205
194: ok 15206
194: ok 15207
194: ok 15208
194: ok 15209
194: ok 15210
194: ok 15211
194: ok 15212
194: ok 15213
194: ok 15214
194: ok 15215
194: ok 15216
194: ok 15217
194: ok 15218
194: ok 15219
194: ok 15220
194: ok 15221
194: ok 15222
194: ok 15223
194: ok 15224
194: ok 15225
194: ok 15226
194: ok 15227
194: ok 15228
194: ok 15229
194: ok 15230
194: ok 15231
194: ok 15232
194: ok 15233
194: ok 15234
194: ok 15235
194: ok 15236
194: ok 15237
194: ok 15238
194: ok 15239
194: ok 15240
194: ok 15241
194: ok 15242
194: ok 15243
194: ok 15244
194: ok 15245
194: ok 15246
194: ok 15247
194: ok 15248
194: ok 15249
194: ok 15250
194: ok 15251
194: ok 15252
194: ok 15253
194: ok 15254
194: ok 15255
194: ok 15256
194: ok 15257
194: ok 15258
194: ok 15259
194: ok 15260
194: ok 15261
194: ok 15262
194: ok 15263
194: ok 15264
194: ok 15265
194: ok 15266
194: ok 15267
194: ok 15268
194: ok 15269
194: ok 15270
194: ok 15271
194: ok 15272
194: ok 15273
194: ok 15274
194: ok 15275
194: ok 15276
194: ok 15277
194: ok 15278
194: ok 15279
194: ok 15280
194: ok 15281
194: ok 15282
194: ok 15283
194: ok 15284
194: ok 15285
194: ok 15286
194: ok 15287
194: ok 15288
194: ok 15289
194: ok 15290
194: ok 15291
194: ok 15292
194: ok 15293
194: ok 15294
194: ok 15295
194: ok 15296
194: ok 15297
194: ok 15298
194: ok 15299
194: ok 15300
194: ok 15301
194: ok 15302
194: ok 15303
194: ok 15304
194: ok 15305
194: ok 15306
194: ok 15307
194: ok 15308
194: ok 15309
194: ok 15310
194: ok 15311
194: ok 15312
194: ok 15313
194: ok 15314
194: ok 15315
194: ok 15316
194: ok 15317
194: ok 15318
194: ok 15319
194: ok 15320
194: ok 15321
194: ok 15322
194: ok 15323
194: ok 15324
194: ok 15325
194: ok 15326
194: ok 15327
194: ok 15328
194: ok 15329
194: ok 15330
194: ok 15331
194: ok 15332
194: ok 15333
194: ok 15334
194: ok 15335
194: ok 15336
194: ok 15337
194: ok 15338
194: ok 15339
194: ok 15340
194: ok 15341
194: ok 15342
194: ok 15343
194: ok 15344
194: ok 15345
194: ok 15346
194: ok 15347
194: ok 15348
194: ok 15349
194: ok 15350
194: ok 15351
194: ok 15352
194: ok 15353
194: ok 15354
194: ok 15355
194: ok 15356
194: ok 15357
194: ok 15358
194: ok 15359
194: ok 15360
194: ok 15361
194: ok 15362
194: ok 15363
194: ok 15364
194: ok 15365
194: ok 15366
194: ok 15367
194: ok 15368
194: ok 15369
194: ok 15370
194: ok 15371
194: ok 15372
194: ok 15373
194: ok 15374
194: ok 15375
194: ok 15376
194: ok 15377
194: ok 15378
194: ok 15379
194: ok 15380
194: ok 15381
194: ok 15382
194: ok 15383
194: ok 15384
194: ok 15385
194: ok 15386
194: ok 15387
194: ok 15388
194: ok 15389
194: ok 15390
194: ok 15391
194: ok 15392
194: ok 15393
194: ok 15394
194: ok 15395
194: ok 15396
194: ok 15397
194: ok 15398
194: ok 15399
194: ok 15400
194: ok 15401
194: ok 15402
194: ok 15403
194: ok 15404
194: ok 15405
194: ok 15406
194: ok 15407
194: ok 15408
194: ok 15409
194: ok 15410
194: ok 15411
194: ok 15412
194: ok 15413
194: ok 15414
194: ok 15415
194: ok 15416
194: ok 15417
194: ok 15418
194: ok 15419
194: ok 15420
194: ok 15421
194: ok 15422
194: ok 15423
194: ok 15424
194: ok 15425
194: ok 15426
194: ok 15427
194: ok 15428
194: ok 15429
194: ok 15430
194: ok 15431
194: ok 15432
194: ok 15433
194: ok 15434
194: ok 15435
194: ok 15436
194: ok 15437
194: ok 15438
194: ok 15439
194: ok 15440
194: ok 15441
194: ok 15442
194: ok 15443
194: ok 15444
194: ok 15445
194: ok 15446
194: ok 15447
194: ok 15448
194: ok 15449
194: ok 15450
194: ok 15451
194: ok 15452
194: ok 15453
194: ok 15454
194: ok 15455
194: ok 15456
194: ok 15457
194: ok 15458
194: ok 15459
194: ok 15460
194: ok 15461
194: ok 15462
194: ok 15463
194: ok 15464
194: ok 15465
194: ok 15466
194: ok 15467
194: ok 15468
194: ok 15469
194: ok 15470
194: ok 15471
194: ok 15472
194: ok 15473
194: ok 15474
194: ok 15475
194: ok 15476
194: ok 15477
194: ok 15478
194: ok 15479
194: ok 15480
194: ok 15481
194: ok 15482
194: ok 15483
194: ok 15484
194: ok 15485
194: ok 15486
194: ok 15487
194: ok 15488
194: ok 15489
194: ok 15490
194: ok 15491
194: ok 15492
194: ok 15493
194: ok 15494
194: ok 15495
194: ok 15496
194: ok 15497
194: ok 15498
194: ok 15499
194: ok 15500
194: ok 15501
194: ok 15502
194: ok 15503
194: ok 15504
194: ok 15505
194: ok 15506
194: ok 15507
194: ok 15508
194: ok 15509
194: ok 15510
194: ok 15511
194: ok 15512
194: ok 15513
194: ok 15514
194: ok 15515
194: ok 15516
194: ok 15517
194: ok 15518
194: ok 15519
194: ok 15520
194: ok 15521
194: ok 15522
194: ok 15523
194: ok 15524
194: ok 15525
194: ok 15526
194: ok 15527
194: ok 15528
194: ok 15529
194: ok 15530
194: ok 15531
194: ok 15532
194: ok 15533
194: ok 15534
194: ok 15535
194: ok 15536
194: ok 15537
194: ok 15538
194: ok 15539
194: ok 15540
194: ok 15541
194: ok 15542
194: ok 15543
194: ok 15544
194: ok 15545
194: ok 15546
194: ok 15547
194: ok 15548
194: ok 15549
194: ok 15550
194: ok 15551
194: ok 15552
194: ok 15553
194: ok 15554
194: ok 15555
194: ok 15556
194: ok 15557
194: ok 15558
194: ok 15559
194: ok 15560
194: ok 15561
194: ok 15562
194: ok 15563
194: ok 15564
194: ok 15565
194: ok 15566
194: ok 15567
194: ok 15568
194: ok 15569
194: ok 15570
194: ok 15571
194: ok 15572
194: ok 15573
194: ok 15574
194: ok 15575
194: ok 15576
194: ok 15577
194: ok 15578
194: ok 15579
194: ok 15580
194: ok 15581
194: ok 15582
194: ok 15583
194: ok 15584
194: ok 15585
194: ok 15586
194: ok 15587
194: ok 15588
194: ok 15589
194: ok 15590
194: ok 15591
194: ok 15592
194: ok 15593
194: ok 15594
194: ok 15595
194: ok 15596
194: ok 15597
194: ok 15598
194: ok 15599
194: ok 15600
194: ok 15601
194: ok 15602
194: ok 15603
194: ok 15604
194: ok 15605
194: ok 15606
194: ok 15607
194: ok 15608
194: ok 15609
194: ok 15610
194: ok 15611
194: ok 15612
194: ok 15613
194: ok 15614
194: ok 15615
194: ok 15616
194: ok 15617
194: ok 15618
194: ok 15619
194: ok 15620
194: ok 15621
194: ok 15622
194: ok 15623
194: ok 15624
194: ok 15625
194: ok 15626
194: ok 15627
194: ok 15628
194: ok 15629
194: ok 15630
194: ok 15631
194: ok 15632
194: ok 15633
194: ok 15634
194: ok 15635
194: ok 15636
194: ok 15637
194: ok 15638
194: ok 15639
194: ok 15640
194: ok 15641
194: ok 15642
194: ok 15643
194: ok 15644
194: ok 15645
194: ok 15646
194: ok 15647
194: ok 15648
194: ok 15649
194: ok 15650
194: ok 15651
194: ok 15652
194: ok 15653
194: ok 15654
194: ok 15655
194: ok 15656
194: ok 15657
194: ok 15658
194: ok 15659
194: ok 15660
194: ok 15661
194: ok 15662
194: ok 15663
194: ok 15664
194: ok 15665
194: ok 15666
194: ok 15667
194: ok 15668
194: ok 15669
194: ok 15670
194: ok 15671
194: ok 15672
194: ok 15673
194: ok 15674
194: ok 15675
194: ok 15676
194: ok 15677
194: ok 15678
194: ok 15679
194: ok 15680
194: ok 15681
194: ok 15682
194: ok 15683
194: ok 15684
194: ok 15685
194: ok 15686
194: ok 15687
194: ok 15688
194: ok 15689
194: ok 15690
194: ok 15691
194: ok 15692
194: ok 15693
194: ok 15694
194: ok 15695
194: ok 15696
194: ok 15697
194: ok 15698
194: ok 15699
194: ok 15700
194: ok 15701
194: ok 15702
194: ok 15703
194: ok 15704
194: ok 15705
194: ok 15706
194: ok 15707
194: ok 15708
194: ok 15709
194: ok 15710
194: ok 15711
194: ok 15712
194: ok 15713
194: ok 15714
194: ok 15715
194: ok 15716
194: ok 15717
194: ok 15718
194: ok 15719
194: ok 15720
194: ok 15721
194: ok 15722
194: ok 15723
194: ok 15724
194: ok 15725
194: ok 15726
194: ok 15727
194: ok 15728
194: ok 15729
194: ok 15730
194: ok 15731
194: ok 15732
194: ok 15733
194: ok 15734
194: ok 15735
194: ok 15736
194: ok 15737
194: ok 15738
194: ok 15739
194: ok 15740
194: ok 15741
194: ok 15742
194: ok 15743
194: ok 15744
194: ok 15745
194: ok 15746
194: ok 15747
194: ok 15748
194: ok 15749
194: ok 15750
194: ok 15751
194: ok 15752
194: ok 15753
194: ok 15754
194: ok 15755
194: ok 15756
194: ok 15757
194: ok 15758
194: ok 15759
194: ok 15760
194: ok 15761
194: ok 15762
194: ok 15763
194: ok 15764
194: ok 15765
194: ok 15766
194: ok 15767
194: ok 15768
194: ok 15769
194: ok 15770
194: ok 15771
194: ok 15772
194: ok 15773
194: ok 15774
194: ok 15775
194: ok 15776
194: ok 15777
194: ok 15778
194: ok 15779
194: ok 15780
194: ok 15781
194: ok 15782
194: ok 15783
194: ok 15784
194: ok 15785
194: ok 15786
194: ok 15787
194: ok 15788
194: ok 15789
194: ok 15790
194: ok 15791
194: ok 15792
194: ok 15793
194: ok 15794
194: ok 15795
194: ok 15796
194: ok 15797
194: ok 15798
194: ok 15799
194: ok 15800
194: ok 15801
194: ok 15802
194: ok 15803
194: ok 15804
194: ok 15805
194: ok 15806
194: ok 15807
194: ok 15808
194: ok 15809
194: ok 15810
194: ok 15811
194: ok 15812
194: ok 15813
194: ok 15814
194: ok 15815
194: ok 15816
194: ok 15817
194: ok 15818
194: ok 15819
194: ok 15820
194: ok 15821
194: ok 15822
194: ok 15823
194: ok 15824
194: ok 15825
194: ok 15826
194: ok 15827
194: ok 15828
194: ok 15829
194: ok 15830
194: ok 15831
194: ok 15832
194: ok 15833
194: ok 15834
194: ok 15835
194: ok 15836
194: ok 15837
194: ok 15838
194: ok 15839
194: ok 15840
194: ok 15841
194: ok 15842
194: ok 15843
194: ok 15844
194: ok 15845
194: ok 15846
194: ok 15847
194: ok 15848
194: ok 15849
194: ok 15850
194: ok 15851
194: ok 15852
194: ok 15853
194: ok 15854
194: ok 15855
194: ok 15856
194: ok 15857
194: ok 15858
194: ok 15859
194: ok 15860
194: ok 15861
194: ok 15862
194: ok 15863
194: ok 15864
194: ok 15865
194: ok 15866
194: ok 15867
194: ok 15868
194: ok 15869
194: ok 15870
194: ok 15871
194: ok 15872
194: ok 15873
194: ok 15874
194: ok 15875
194: ok 15876
194: ok 15877
194: ok 15878
194: ok 15879
194: ok 15880
194: ok 15881
194: ok 15882
194: ok 15883
194: ok 15884
194: ok 15885
194: ok 15886
194: ok 15887
194: ok 15888
194: ok 15889
194: ok 15890
194: ok 15891
194: ok 15892
194: ok 15893
194: ok 15894
194: ok 15895
194: ok 15896
194: ok 15897
194: ok 15898
194: ok 15899
194: ok 15900
194: ok 15901
194: ok 15902
194: ok 15903
194: ok 15904
194: ok 15905
194: ok 15906
194: ok 15907
194: ok 15908
194: ok 15909
194: ok 15910
194: ok 15911
194: ok 15912
194: ok 15913
194: ok 15914
194: ok 15915
194: ok 15916
194: ok 15917
194: ok 15918
194: ok 15919
194: ok 15920
194: ok 15921
194: ok 15922
194: ok 15923
194: ok 15924
194: ok 15925
194: ok 15926
194: ok 15927
194: ok 15928
194: ok 15929
194: ok 15930
194: ok 15931
194: ok 15932
194: ok 15933
194: ok 15934
194: ok 15935
194: ok 15936
194: ok 15937
194: ok 15938
194: ok 15939
194: ok 15940
194: ok 15941
194: ok 15942
194: ok 15943
194: ok 15944
194: ok 15945
194: ok 15946
194: ok 15947
194: ok 15948
194: ok 15949
194: ok 15950
194: ok 15951
194: ok 15952
194: ok 15953
194: ok 15954
194: ok 15955
194: ok 15956
194: ok 15957
194: ok 15958
194: ok 15959
194: ok 15960
194: ok 15961
194: ok 15962
194: ok 15963
194: ok 15964
194: ok 15965
194: ok 15966
194: ok 15967
194: ok 15968
194: ok 15969
194: ok 15970
194: ok 15971
194: ok 15972
194: ok 15973
194: ok 15974
194: ok 15975
194: ok 15976
194: ok 15977
194: ok 15978
194: ok 15979
194: ok 15980
194: ok 15981
194: ok 15982
194: ok 15983
194: ok 15984
194: ok 15985
194: ok 15986
194: ok 15987
194: ok 15988
194: ok 15989
194: ok 15990
194: ok 15991
194: ok 15992
194: ok 15993
194: ok 15994
194: ok 15995
194: ok 15996
194: ok 15997
194: ok 15998
194: ok 15999
194: ok 16000
194: ok 16001
194: ok 16002
194: ok 16003
194: ok 16004
194: ok 16005
194: ok 16006
194: ok 16007
194: ok 16008
194: ok 16009
194: ok 16010
194: ok 16011
194: ok 16012
194: ok 16013
194: ok 16014
194: ok 16015
194: ok 16016
194: ok 16017
194: ok 16018
194: ok 16019
194: ok 16020
194: ok 16021
194: ok 16022
194: ok 16023
194: ok 16024
194: ok 16025
194: ok 16026
194: ok 16027
194: ok 16028
194: ok 16029
194: ok 16030
194: ok 16031
194: ok 16032
194: ok 16033
194: ok 16034
194: ok 16035
194: ok 16036
194: ok 16037
194: ok 16038
194: ok 16039
194: ok 16040
194: ok 16041
194: ok 16042
194: ok 16043
194: ok 16044
194: ok 16045
194: ok 16046
194: ok 16047
194: ok 16048
194: ok 16049
194: ok 16050
194: ok 16051
194: ok 16052
194: ok 16053
194: ok 16054
194: ok 16055
194: ok 16056
194: ok 16057
194: ok 16058
194: ok 16059
194: ok 16060
194: ok 16061
194: ok 16062
194: ok 16063
194: ok 16064
194: ok 16065
194: ok 16066
194: ok 16067
194: ok 16068
194: ok 16069
194: ok 16070
194: ok 16071
194: ok 16072
194: ok 16073
194: ok 16074
194: ok 16075
194: ok 16076
194: ok 16077
194: ok 16078
194: ok 16079
194: ok 16080
194: ok 16081
194: ok 16082
194: ok 16083
194: ok 16084
194: ok 16085
194: ok 16086
194: ok 16087
194: ok 16088
194: ok 16089
194: ok 16090
194: ok 16091
194: ok 16092
194: ok 16093
194: ok 16094
194: ok 16095
194: ok 16096
194: ok 16097
194: ok 16098
194: ok 16099
194: ok 16100
194: ok 16101
194: ok 16102
194: ok 16103
194: ok 16104
194: ok 16105
194: ok 16106
194: ok 16107
194: ok 16108
194: ok 16109
194: ok 16110
194: ok 16111
194: ok 16112
194: ok 16113
194: ok 16114
194: ok 16115
194: ok 16116
194: ok 16117
194: ok 16118
194: ok 16119
194: ok 16120
194: ok 16121
194: ok 16122
194: ok 16123
194: ok 16124
194: ok 16125
194: ok 16126
194: ok 16127
194: ok 16128
194: ok 16129
194: ok 16130
194: ok 16131
194: ok 16132
194: ok 16133
194: ok 16134
194: ok 16135
194: ok 16136
194: ok 16137
194: ok 16138
194: ok 16139
194: ok 16140
194: ok 16141
194: ok 16142
194: ok 16143
194: ok 16144
194: ok 16145
194: ok 16146
194: ok 16147
194: ok 16148
194: ok 16149
194: ok 16150
194: ok 16151
194: ok 16152
194: ok 16153
194: ok 16154
194: ok 16155
194: ok 16156
194: ok 16157
194: ok 16158
194: ok 16159
194: ok 16160
194: ok 16161
194: ok 16162
194: ok 16163
194: ok 16164
194: ok 16165
194: ok 16166
194: ok 16167
194: ok 16168
194: ok 16169
194: ok 16170
194: ok 16171
194: ok 16172
194: ok 16173
194: ok 16174
194: ok 16175
194: ok 16176
194: ok 16177
194: ok 16178
194: ok 16179
194: ok 16180
194: ok 16181
194: ok 16182
194: ok 16183
194: ok 16184
194: ok 16185
194: ok 16186
194: ok 16187
194: ok 16188
194: ok 16189
194: ok 16190
194: ok 16191
194: ok 16192
194: ok 16193
194: ok 16194
194: ok 16195
194: ok 16196
194: ok 16197
194: ok 16198
194: ok 16199
194: ok 16200
194: ok 16201
194: ok 16202
194: ok 16203
194: ok 16204
194: ok 16205
194: ok 16206
194: ok 16207
194: ok 16208
194: ok 16209
194: ok 16210
194: ok 16211
194: ok 16212
194: ok 16213
194: ok 16214
194: ok 16215
194: ok 16216
194: ok 16217
194: ok 16218
194: ok 16219
194: ok 16220
194: ok 16221
194: ok 16222
194: ok 16223
194: ok 16224
194: ok 16225
194: ok 16226
194: ok 16227
194: ok 16228
194: ok 16229
194: ok 16230
194: ok 16231
194: ok 16232
194: ok 16233
194: ok 16234
194: ok 16235
194: ok 16236
194: ok 16237
194: ok 16238
194: ok 16239
194: ok 16240
194: ok 16241
194: ok 16242
194: ok 16243
194: ok 16244
194: ok 16245
194: ok 16246
194: ok 16247
194: ok 16248
194: ok 16249
194: ok 16250
194: ok 16251
194: ok 16252
194: ok 16253
194: ok 16254
194: ok 16255
194: ok 16256
194: ok 16257
194: ok 16258
194: ok 16259
194: ok 16260
194: ok 16261
194: ok 16262
194: ok 16263
194: ok 16264
194: ok 16265
194: ok 16266
194: ok 16267
194: ok 16268
194: ok 16269
194: ok 16270
194: ok 16271
194: ok 16272
194: ok 16273
194: ok 16274
194: ok 16275
194: ok 16276
194: ok 16277
194: ok 16278
194: ok 16279
194: ok 16280
194: ok 16281
194: ok 16282
194: ok 16283
194: ok 16284
194: ok 16285
194: ok 16286
194: ok 16287
194: ok 16288
194: ok 16289
194: ok 16290
194: ok 16291
194: ok 16292
194: ok 16293
194: ok 16294
194: ok 16295
194: ok 16296
194: ok 16297
194: ok 16298
194: ok 16299
194: ok 16300
194: ok 16301
194: ok 16302
194: ok 16303
194: ok 16304
194: ok 16305
194: ok 16306
194: ok 16307
194: ok 16308
194: ok 16309
194: ok 16310
194: ok 16311
194: ok 16312
194: ok 16313
194: ok 16314
194: ok 16315
194: ok 16316
194: ok 16317
194: ok 16318
194: ok 16319
194: ok 16320
194: ok 16321
194: ok 16322
194: ok 16323
194: ok 16324
194: ok 16325
194: ok 16326
194: ok 16327
194: ok 16328
194: ok 16329
194: ok 16330
194: ok 16331
194: ok 16332
194: ok 16333
194: ok 16334
194: ok 16335
194: ok 16336
194: ok 16337
194: ok 16338
194: ok 16339
194: ok 16340
194: ok 16341
194: ok 16342
194: ok 16343
194: ok 16344
194: ok 16345
194: ok 16346
194: ok 16347
194: ok 16348
194: ok 16349
194: ok 16350
194: ok 16351
194: ok 16352
194: ok 16353
194: ok 16354
194: ok 16355
194: ok 16356
194: ok 16357
194: ok 16358
194: ok 16359
194: ok 16360
194: ok 16361
194: ok 16362
194: ok 16363
194: ok 16364
194: ok 16365
194: ok 16366
194: ok 16367
194: ok 16368
194: ok 16369
194: ok 16370
194: ok 16371
194: ok 16372
194: ok 16373
194: ok 16374
194: ok 16375
194: ok 16376
194: ok 16377
194: ok 16378
194: ok 16379
194: ok 16380
194: ok 16381
194: ok 16382
194: ok 16383
194: ok 16384
194: ok 16385
194: ok 16386
194: ok 16387
194: ok 16388
194: ok 16389
194: ok 16390
194: ok 16391
194: ok 16392
194: ok 16393
194: ok 16394
194: ok 16395
194: ok 16396
194: ok 16397
194: ok 16398
194: ok 16399
194: ok 16400
194: ok 16401
194: ok 16402
194: ok 16403
194: ok 16404
194: ok 16405
194: ok 16406
194: ok 16407
194: ok 16408
194: ok 16409
194: ok 16410
194: ok 16411
194: ok 16412
194: ok 16413
194: ok 16414
194: ok 16415
194: ok 16416
194: ok 16417
194: ok 16418
194: ok 16419
194: ok 16420
194: ok 16421
194: ok 16422
194: ok 16423
194: ok 16424
194: ok 16425
194: ok 16426
194: ok 16427
194: ok 16428
194: ok 16429
194: ok 16430
194: ok 16431
194: ok 16432
194: ok 16433
194: ok 16434
194: ok 16435
194: ok 16436
194: ok 16437
194: ok 16438
194: ok 16439
194: ok 16440
194: ok 16441
194: ok 16442
194: ok 16443
194: ok 16444
194: ok 16445
194: ok 16446
194: ok 16447
194: ok 16448
194: ok 16449
194: ok 16450
194: ok 16451
194: ok 16452
194: ok 16453
194: ok 16454
194: ok 16455
194: ok 16456
194: ok 16457
194: ok 16458
194: ok 16459
194: ok 16460
194: ok 16461
194: ok 16462
194: ok 16463
194: ok 16464
194: ok 16465
194: ok 16466
194: ok 16467
194: ok 16468
194: ok 16469
194: ok 16470
194: ok 16471
194: ok 16472
194: ok 16473
194: ok 16474
194: ok 16475
194: ok 16476
194: ok 16477
194: ok 16478
194: ok 16479
194: ok 16480
194: ok 16481
194: ok 16482
194: ok 16483
194: ok 16484
194: ok 16485
194: ok 16486
194: ok 16487
194: ok 16488
194: ok 16489
194: ok 16490
194: ok 16491
194: ok 16492
194: ok 16493
194: ok 16494
194: ok 16495
194: ok 16496
194: ok 16497
194: ok 16498
194: ok 16499
194: ok 16500
194: ok 16501
194: ok 16502
194: ok 16503
194: ok 16504
194: ok 16505
194: ok 16506
194: ok 16507
194: ok 16508
194: ok 16509
194: ok 16510
194: ok 16511
194: ok 16512
194: ok 16513
194: ok 16514
194: ok 16515
194: ok 16516
194: ok 16517
194: ok 16518
194: ok 16519
194: ok 16520
194: ok 16521
194: ok 16522
194: ok 16523
194: ok 16524
194: ok 16525
194: ok 16526
194: ok 16527
194: ok 16528
194: ok 16529
194: ok 16530
194: ok 16531
194: ok 16532
194: ok 16533
194: ok 16534
194: ok 16535
194: ok 16536
194: ok 16537
194: ok 16538
194: ok 16539
194: ok 16540
194: ok 16541
194: ok 16542
194: ok 16543
194: ok 16544
194: ok 16545
194: ok 16546
194: ok 16547
194: ok 16548
194: ok 16549
194: ok 16550
194: ok 16551
194: ok 16552
194: ok 16553
194: ok 16554
194: ok 16555
194: ok 16556
194: ok 16557
194: ok 16558
194: ok 16559
194: ok 16560
194: ok 16561
194: ok 16562
194: ok 16563
194: ok 16564
194: ok 16565
194: ok 16566
194: ok 16567
194: ok 16568
194: ok 16569
194: ok 16570
194: ok 16571
194: ok 16572
194: ok 16573
194: ok 16574
194: ok 16575
194: ok 16576
194: ok 16577
194: ok 16578
194: ok 16579
194: ok 16580
194: ok 16581
194: ok 16582
194: ok 16583
194: ok 16584
194: ok 16585
194: ok 16586
194: ok 16587
194: ok 16588
194: ok 16589
194: ok 16590
194: ok 16591
194: ok 16592
194: ok 16593
194: ok 16594
194: ok 16595
194: ok 16596
194: ok 16597
194: ok 16598
194: ok 16599
194: ok 16600
194: ok 16601
194: ok 16602
194: ok 16603
194: ok 16604
194: ok 16605
194: ok 16606
194: ok 16607
194: ok 16608
194: ok 16609
194: ok 16610
194: ok 16611
194: ok 16612
194: ok 16613
194: ok 16614
194: ok 16615
194: ok 16616
194: ok 16617
194: ok 16618
194: ok 16619
194: ok 16620
194: ok 16621
194: ok 16622
194: ok 16623
194: ok 16624
194: ok 16625
194: ok 16626
194: ok 16627
194: ok 16628
194: ok 16629
194: ok 16630
194: ok 16631
194: ok 16632
194: ok 16633
194: ok 16634
194: ok 16635
194: ok 16636
194: ok 16637
194: ok 16638
194: ok 16639
194: ok 16640
194: ok 16641
194: ok 16642
194: ok 16643
194: ok 16644
194: ok 16645
194: ok 16646
194: ok 16647
194: ok 16648
194: ok 16649
194: ok 16650
194: ok 16651
194: ok 16652
194: ok 16653
194: ok 16654
194: ok 16655
194: ok 16656
194: ok 16657
194: ok 16658
194: ok 16659
194: ok 16660
194: ok 16661
194: ok 16662
194: ok 16663
194: ok 16664
194: ok 16665
194: ok 16666
194: ok 16667
194: ok 16668
194: ok 16669
194: ok 16670
194: ok 16671
194: ok 16672
194: ok 16673
194: ok 16674
194: ok 16675
194: ok 16676
194: ok 16677
194: ok 16678
194: ok 16679
194: ok 16680
194: ok 16681
194: ok 16682
194: ok 16683
194: ok 16684
194: ok 16685
194: ok 16686
194: ok 16687
194: ok 16688
194: ok 16689
194: ok 16690
194: ok 16691
194: ok 16692
194: ok 16693
194: ok 16694
194: ok 16695
194: ok 16696
194: ok 16697
194: ok 16698
194: ok 16699
194: ok 16700
194: ok 16701
194: ok 16702
194: ok 16703
194: ok 16704
194: ok 16705
194: ok 16706
194: ok 16707
194: ok 16708
194: ok 16709
194: ok 16710
194: ok 16711
194: ok 16712
194: ok 16713
194: ok 16714
194: ok 16715
194: ok 16716
194: ok 16717
194: ok 16718
194: ok 16719
194: ok 16720
194: ok 16721
194: ok 16722
194: ok 16723
194: ok 16724
194: ok 16725
194: ok 16726
194: ok 16727
194: ok 16728
194: ok 16729
194: ok 16730
194: ok 16731
194: ok 16732
194: ok 16733
194: ok 16734
194: ok 16735
194: ok 16736
194: ok 16737
194: ok 16738
194: ok 16739
194: ok 16740
194: ok 16741
194: ok 16742
194: ok 16743
194: ok 16744
194: ok 16745
194: ok 16746
194: ok 16747
194: ok 16748
194: ok 16749
194: ok 16750
194: ok 16751
194: ok 16752
194: ok 16753
194: ok 16754
194: ok 16755
194: ok 16756
194: ok 16757
194: ok 16758
194: ok 16759
194: ok 16760
194: ok 16761
194: ok 16762
194: ok 16763
194: ok 16764
194: ok 16765
194: ok 16766
194: ok 16767
194: ok 16768
194: ok 16769
194: ok 16770
194: ok 16771
194: ok 16772
194: ok 16773
194: ok 16774
194: ok 16775
194: ok 16776
194: ok 16777
194: ok 16778
194: ok 16779
194: ok 16780
194: ok 16781
194: ok 16782
194: ok 16783
194: ok 16784
194: ok 16785
194: ok 16786
194: ok 16787
194: ok 16788
194: ok 16789
194: ok 16790
194: ok 16791
194: ok 16792
194: ok 16793
194: ok 16794
194: ok 16795
194: ok 16796
194: ok 16797
194: ok 16798
194: ok 16799
194: ok 16800
194: ok 16801
194: ok 16802
194: ok 16803
194: ok 16804
194: ok 16805
194: ok 16806
194: ok 16807
194: ok 16808
194: ok 16809
194: ok 16810
194: ok 16811
194: ok 16812
194: ok 16813
194: ok 16814
194: ok 16815
194: ok 16816
194: ok 16817
194: ok 16818
194: ok 16819
194: ok 16820
194: ok 16821
194: ok 16822
194: ok 16823
194: ok 16824
194: ok 16825
194: ok 16826
194: ok 16827
194: ok 16828
194: ok 16829
194: ok 16830
194: ok 16831
194: ok 16832
194: ok 16833
194: ok 16834
194: ok 16835
194: ok 16836
194: ok 16837
194: ok 16838
194: ok 16839
194: ok 16840
194: ok 16841
194: ok 16842
194: ok 16843
194: ok 16844
194: ok 16845
194: ok 16846
194: ok 16847
194: ok 16848
194: ok 16849
194: ok 16850
194: ok 16851
194: ok 16852
194: ok 16853
194: ok 16854
194: ok 16855
194: ok 16856
194: ok 16857
194: ok 16858
194: ok 16859
194: ok 16860
194: ok 16861
194: ok 16862
194: ok 16863
194: ok 16864
194: ok 16865
194: ok 16866
194: ok 16867
194: ok 16868
194: ok 16869
194: ok 16870
194: ok 16871
194: ok 16872
194: ok 16873
194: ok 16874
194: ok 16875
194: ok 16876
194: ok 16877
194: ok 16878
194: ok 16879
194: ok 16880
194: ok 16881
194: ok 16882
194: ok 16883
194: ok 16884
194: ok 16885
194: ok 16886
194: ok 16887
194: ok 16888
194: ok 16889
194: ok 16890
194: ok 16891
194: ok 16892
194: ok 16893
194: ok 16894
194: ok 16895
194: ok 16896
194: ok 16897
194: ok 16898
194: ok 16899
194: ok 16900
194: ok 16901
194: ok 16902
194: ok 16903
194: ok 16904
194: ok 16905
194: ok 16906
194: ok 16907
194: ok 16908
194: ok 16909
194: ok 16910
194: ok 16911
194: ok 16912
194: ok 16913
194: ok 16914
194: ok 16915
194: ok 16916
194: ok 16917
194: ok 16918
194: ok 16919
194: ok 16920
194: ok 16921
194: ok 16922
194: ok 16923
194: ok 16924
194: ok 16925
194: ok 16926
194: ok 16927
194: ok 16928
194: ok 16929
194: ok 16930
194: ok 16931
194: ok 16932
194: ok 16933
194: ok 16934
194: ok 16935
194: ok 16936
194: ok 16937
194: ok 16938
194: ok 16939
194: ok 16940
194: ok 16941
194: ok 16942
194: ok 16943
194: ok 16944
194: ok 16945
194: ok 16946
194: ok 16947
194: ok 16948
194: ok 16949
194: ok 16950
194: ok 16951
194: ok 16952
194: ok 16953
194: ok 16954
194: ok 16955
194: ok 16956
194: ok 16957
194: ok 16958
194: ok 16959
194: ok 16960
194: ok 16961
194: ok 16962
194: ok 16963
194: ok 16964
194: ok 16965
194: ok 16966
194: ok 16967
194: ok 16968
194: ok 16969
194: ok 16970
194: ok 16971
194: ok 16972
194: ok 16973
194: ok 16974
194: ok 16975
194: ok 16976
194: ok 16977
194: ok 16978
194: ok 16979
194: ok 16980
194: ok 16981
194: ok 16982
194: ok 16983
194: ok 16984
194: ok 16985
194: ok 16986
194: ok 16987
194: ok 16988
194: ok 16989
194: ok 16990
194: ok 16991
194: ok 16992
194: ok 16993
194: ok 16994
194: ok 16995
194: ok 16996
194: ok 16997
194: ok 16998
194: ok 16999
194: ok 17000
194: ok 17001
194: ok 17002
194: ok 17003
194: ok 17004
194: ok 17005
194: ok 17006
194: ok 17007
194: ok 17008
194: ok 17009
194: ok 17010
194: ok 17011
194: ok 17012
194: ok 17013
194: ok 17014
194: ok 17015
194: ok 17016
194: ok 17017
194: ok 17018
194: ok 17019
194: ok 17020
194: ok 17021
194: ok 17022
194: ok 17023
194: ok 17024
194: ok 17025
194: ok 17026
194: ok 17027
194: ok 17028
194: ok 17029
194: ok 17030
194: ok 17031
194: ok 17032
194: ok 17033
194: ok 17034
194: ok 17035
194: ok 17036
194: ok 17037
194: ok 17038
194: ok 17039
194: ok 17040
194: ok 17041
194: ok 17042
194: ok 17043
194: ok 17044
194: ok 17045
194: ok 17046
194: ok 17047
194: ok 17048
194: ok 17049
194: ok 17050
194: ok 17051
194: ok 17052
194: ok 17053
194: ok 17054
194: ok 17055
194: ok 17056
194: ok 17057
194: ok 17058
194: ok 17059
194: ok 17060
194: ok 17061
194: ok 17062
194: ok 17063
194: ok 17064
194: ok 17065
194: ok 17066
194: ok 17067
194: ok 17068
194: ok 17069
194: ok 17070
194: ok 17071
194: ok 17072
194: ok 17073
194: ok 17074
194: ok 17075
194: ok 17076
194: ok 17077
194: ok 17078
194: ok 17079
194: ok 17080
194: ok 17081
194: ok 17082
194: ok 17083
194: ok 17084
194: ok 17085
194: ok 17086
194: ok 17087
194: ok 17088
194: ok 17089
194: ok 17090
194: ok 17091
194: ok 17092
194: ok 17093
194: ok 17094
194: ok 17095
194: ok 17096
194: ok 17097
194: ok 17098
194: ok 17099
194: ok 17100
194: ok 17101
194: ok 17102
194: ok 17103
194: ok 17104
194: ok 17105
194: ok 17106
194: ok 17107
194: ok 17108
194: ok 17109
194: ok 17110
194: ok 17111
194: ok 17112
194: ok 17113
194: ok 17114
194: ok 17115
194: ok 17116
194: ok 17117
194: ok 17118
194: ok 17119
194: ok 17120
194: ok 17121
194: ok 17122
194: ok 17123
194: ok 17124
194: ok 17125
194: ok 17126
194: ok 17127
194: ok 17128
194: ok 17129
194: ok 17130
194: ok 17131
194: ok 17132
194: ok 17133
194: ok 17134
194: ok 17135
194: ok 17136
194: ok 17137
194: ok 17138
194: ok 17139
194: ok 17140
194: ok 17141
194: ok 17142
194: ok 17143
194: ok 17144
194: ok 17145
194: ok 17146
194: ok 17147
194: ok 17148
194: ok 17149
194: ok 17150
194: ok 17151
194: ok 17152
194: ok 17153
194: ok 17154
194: ok 17155
194: ok 17156
194: ok 17157
194: ok 17158
194: ok 17159
194: ok 17160
194: ok 17161
194: ok 17162
194: ok 17163
194: ok 17164
194: ok 17165
194: ok 17166
194: ok 17167
194: ok 17168
194: ok 17169
194: ok 17170
194: ok 17171
194: ok 17172
194: ok 17173
194: ok 17174
194: ok 17175
194: ok 17176
194: ok 17177
194: ok 17178
194: ok 17179
194: ok 17180
194: ok 17181
194: ok 17182
194: ok 17183
194: ok 17184
194: ok 17185
194: ok 17186
194: ok 17187
194: ok 17188
194: ok 17189
194: ok 17190
194: ok 17191
194: ok 17192
194: ok 17193
194: ok 17194
194: ok 17195
194: ok 17196
194: ok 17197
194: ok 17198
194: ok 17199
194: ok 17200
194: ok 17201
194: ok 17202
194: ok 17203
194: ok 17204
194: ok 17205
194: ok 17206
194: ok 17207
194: ok 17208
194: ok 17209
194: ok 17210
194: ok 17211
194: ok 17212
194: ok 17213
194: ok 17214
194: ok 17215
194: ok 17216
194: ok 17217
194: ok 17218
194: ok 17219
194: ok 17220
194: ok 17221
194: ok 17222
194: ok 17223
194: ok 17224
194: ok 17225
194: ok 17226
194: ok 17227
194: ok 17228
194: ok 17229
194: ok 17230
194: ok 17231
194: ok 17232
194: ok 17233
194: ok 17234
194: ok 17235
194: ok 17236
194: ok 17237
194: ok 17238
194: ok 17239
194: ok 17240
194: ok 17241
194: ok 17242
194: ok 17243
194: ok 17244
194: ok 17245
194: ok 17246
194: ok 17247
194: ok 17248
194: ok 17249
194: ok 17250
194: ok 17251
194: ok 17252
194: ok 17253
194: ok 17254
194: ok 17255
194: ok 17256
194: ok 17257
194: ok 17258
194: ok 17259
194: ok 17260
194: ok 17261
194: ok 17262
194: ok 17263
194: ok 17264
194: ok 17265
194: ok 17266
194: ok 17267
194: ok 17268
194: ok 17269
194: ok 17270
194: ok 17271
194: ok 17272
194: ok 17273
194: ok 17274
194: ok 17275
194: ok 17276
194: ok 17277
194: ok 17278
194: ok 17279
194: ok 17280
194: ok 17281
194: ok 17282
194: ok 17283
194: ok 17284
194: ok 17285
194: ok 17286
194: ok 17287
194: ok 17288
194: ok 17289
194: ok 17290
194: ok 17291
194: ok 17292
194: ok 17293
194: ok 17294
194: ok 17295
194: ok 17296
194: ok 17297
194: ok 17298
194: ok 17299
194: ok 17300
194: ok 17301
194: ok 17302
194: ok 17303
194: ok 17304
194: ok 17305
194: ok 17306
194: ok 17307
194: ok 17308
194: ok 17309
194: ok 17310
194: ok 17311
194: ok 17312
194: ok 17313
194: ok 17314
194: ok 17315
194: ok 17316
194: ok 17317
194: ok 17318
194: ok 17319
194: ok 17320
194: ok 17321
194: ok 17322
194: ok 17323
194: ok 17324
194: ok 17325
194: ok 17326
194: ok 17327
194: ok 17328
194: ok 17329
194: ok 17330
194: ok 17331
194: ok 17332
194: ok 17333
194: ok 17334
194: ok 17335
194: ok 17336
194: ok 17337
194: ok 17338
194: ok 17339
194: ok 17340
194: ok 17341
194: ok 17342
194: ok 17343
194: ok 17344
194: ok 17345
194: ok 17346
194: ok 17347
194: ok 17348
194: ok 17349
194: ok 17350
194: ok 17351
194: ok 17352
194: ok 17353
194: ok 17354
194: ok 17355
194: ok 17356
194: ok 17357
194: ok 17358
194: ok 17359
194: ok 17360
194: ok 17361
194: ok 17362
194: ok 17363
194: ok 17364
194: ok 17365
194: ok 17366
194: ok 17367
194: ok 17368
194: ok 17369
194: ok 17370
194: ok 17371
194: ok 17372
194: ok 17373
194: ok 17374
194: ok 17375
194: ok 17376
194: ok 17377
194: ok 17378
194: ok 17379
194: ok 17380
194: ok 17381
194: ok 17382
194: ok 17383
194: ok 17384
194: ok 17385
194: ok 17386
194: ok 17387
194: ok 17388
194: ok 17389
194: ok 17390
194: ok 17391
194: ok 17392
194: ok 17393
194: ok 17394
194: ok 17395
194: ok 17396
194: ok 17397
194: ok 17398
194: ok 17399
194: ok 17400
194: ok 17401
194: ok 17402
194: ok 17403
194: ok 17404
194: ok 17405
194: ok 17406
194: ok 17407
194: ok 17408
194: ok 17409
194: ok 17410
194: ok 17411
194: ok 17412
194: ok 17413
194: ok 17414
194: ok 17415
194: ok 17416
194: ok 17417
194: ok 17418
194: ok 17419
194: ok 17420
194: ok 17421
194: ok 17422
194: ok 17423
194: ok 17424
194: ok 17425
194: ok 17426
194: ok 17427
194: ok 17428
194: ok 17429
194: ok 17430
194: ok 17431
194: ok 17432
194: ok 17433
194: ok 17434
194: ok 17435
194: ok 17436
194: ok 17437
194: ok 17438
194: ok 17439
194: ok 17440
194: ok 17441
194: ok 17442
194: ok 17443
194: ok 17444
194: ok 17445
194: ok 17446
194: ok 17447
194: ok 17448
194: ok 17449
194: ok 17450
194: ok 17451
194: ok 17452
194: ok 17453
194: ok 17454
194: ok 17455
194: ok 17456
194: ok 17457
194: ok 17458
194: ok 17459
194: ok 17460
194: ok 17461
194: ok 17462
194: ok 17463
194: ok 17464
194: ok 17465
194: ok 17466
194: ok 17467
194: ok 17468
194: ok 17469
194: ok 17470
194: ok 17471
194: ok 17472
194: ok 17473
194: ok 17474
194: ok 17475
194: ok 17476
194: ok 17477
194: ok 17478
194: ok 17479
194: ok 17480
194: ok 17481
194: ok 17482
194: ok 17483
194: ok 17484
194: ok 17485
194: ok 17486
194: ok 17487
194: ok 17488
194: ok 17489
194: ok 17490
194: ok 17491
194: ok 17492
194: ok 17493
194: ok 17494
194: ok 17495
194: ok 17496
194: ok 17497
194: ok 17498
194: ok 17499
194: ok 17500
194: ok 17501
194: ok 17502
194: ok 17503
194: ok 17504
194: ok 17505
194: ok 17506
194: ok 17507
194: ok 17508
194: ok 17509
194: ok 17510
194: ok 17511
194: ok 17512
194: ok 17513
194: ok 17514
194: ok 17515
194: ok 17516
194: ok 17517
194: ok 17518
194: ok 17519
194: ok 17520
194: ok 17521
194: ok 17522
194: ok 17523
194: ok 17524
194: ok 17525
194: ok 17526
194: ok 17527
194: ok 17528
194: ok 17529
194: ok 17530
194: ok 17531
194: ok 17532
194: ok 17533
194: ok 17534
194: ok 17535
194: ok 17536
194: ok 17537
194: ok 17538
194: ok 17539
194: ok 17540
194: ok 17541
194: ok 17542
194: ok 17543
194: ok 17544
194: ok 17545
194: ok 17546
194: ok 17547
194: ok 17548
194: ok 17549
194: ok 17550
194: ok 17551
194: ok 17552
194: ok 17553
194: ok 17554
194: ok 17555
194: ok 17556
194: ok 17557
194: ok 17558
194: ok 17559
194: ok 17560
194: ok 17561
194: ok 17562
194: ok 17563
194: ok 17564
194: ok 17565
194: ok 17566
194: ok 17567
194: ok 17568
194: ok 17569
194: ok 17570
194: ok 17571
194: ok 17572
194: ok 17573
194: ok 17574
194: ok 17575
194: ok 17576
194: ok 17577
194: ok 17578
194: ok 17579
194: ok 17580
194: ok 17581
194: ok 17582
194: ok 17583
194: ok 17584
194: ok 17585
194: ok 17586
194: ok 17587
194: ok 17588
194: ok 17589
194: ok 17590
194: ok 17591
194: ok 17592
194: ok 17593
194: ok 17594
194: ok 17595
194: ok 17596
194: ok 17597
194: ok 17598
194: ok 17599
194: ok 17600
194: ok 17601
194: ok 17602
194: ok 17603
194: ok 17604
194: ok 17605
194: ok 17606
194: ok 17607
194: ok 17608
194: ok 17609
194: ok 17610
194: ok 17611
194: ok 17612
194: ok 17613
194: ok 17614
194: ok 17615
194: ok 17616
194: ok 17617
194: ok 17618
194: ok 17619
194: ok 17620
194: ok 17621
194: ok 17622
194: ok 17623
194: ok 17624
194: ok 17625
194: ok 17626
194: ok 17627
194: ok 17628
194: ok 17629
194: ok 17630
194: ok 17631
194: ok 17632
194: ok 17633
194: ok 17634
194: ok 17635
194: ok 17636
194: ok 17637
194: ok 17638
194: ok 17639
194: ok 17640
194: ok 17641
194: ok 17642
194: ok 17643
194: ok 17644
194: ok 17645
194: ok 17646
194: ok 17647
194: ok 17648
194: ok 17649
194: ok 17650
194: ok 17651
194: ok 17652
194: ok 17653
194: ok 17654
194: ok 17655
194: ok 17656
194: ok 17657
194: ok 17658
194: ok 17659
194: ok 17660
194: ok 17661
194: ok 17662
194: ok 17663
194: ok 17664
194: ok 17665
194: ok 17666
194: ok 17667
194: ok 17668
194: ok 17669
194: ok 17670
194: ok 17671
194: ok 17672
194: ok 17673
194: ok 17674
194: ok 17675
194: ok 17676
194: ok 17677
194: ok 17678
194: ok 17679
194: ok 17680
194: ok 17681
194: ok 17682
194: ok 17683
194: ok 17684
194: ok 17685
194: ok 17686
194: ok 17687
194: ok 17688
194: ok 17689
194: ok 17690
194: ok 17691
194: ok 17692
194: ok 17693
194: ok 17694
194: ok 17695
194: ok 17696
194: ok 17697
194: ok 17698
194: ok 17699
194: ok 17700
194: ok 17701
194: ok 17702
194: ok 17703
194: ok 17704
194: ok 17705
194: ok 17706
194: ok 17707
194: ok 17708
194: ok 17709
194: ok 17710
194: ok 17711
194: ok 17712
194: ok 17713
194: ok 17714
194: ok 17715
194: ok 17716
194: ok 17717
194: ok 17718
194: ok 17719
194: ok 17720
194: ok 17721
194: ok 17722
194: ok 17723
194: ok 17724
194: ok 17725
194: ok 17726
194: ok 17727
194: ok 17728
194: ok 17729
194: ok 17730
194: ok 17731
194: ok 17732
194: ok 17733
194: ok 17734
194: ok 17735
194: ok 17736
194: ok 17737
194: ok 17738
194: ok 17739
194: ok 17740
194: ok 17741
194: ok 17742
194: ok 17743
194: ok 17744
194: ok 17745
194: ok 17746
194: ok 17747
194: ok 17748
194: ok 17749
194: ok 17750
194: ok 17751
194: ok 17752
194: ok 17753
194: ok 17754
194: ok 17755
194: ok 17756
194: ok 17757
194: ok 17758
194: ok 17759
194: ok 17760
194: ok 17761
194: ok 17762
194: ok 17763
194: ok 17764
194: ok 17765
194: ok 17766
194: ok 17767
194: ok 17768
194: ok 17769
194: ok 17770
194: ok 17771
194: ok 17772
194: ok 17773
194: ok 17774
194: ok 17775
194: ok 17776
194: ok 17777
194: ok 17778
194: ok 17779
194: ok 17780
194: ok 17781
194: ok 17782
194: ok 17783
194: ok 17784
194: ok 17785
194: ok 17786
194: ok 17787
194: ok 17788
194: ok 17789
194: ok 17790
194: ok 17791
194: ok 17792
194: ok 17793
194: ok 17794
194: ok 17795
194: ok 17796
194: ok 17797
194: ok 17798
194: ok 17799
194: ok 17800
194: ok 17801
194: ok 17802
194: ok 17803
194: ok 17804
194: ok 17805
194: ok 17806
194: ok 17807
194: ok 17808
194: ok 17809
194: ok 17810
194: ok 17811
194: ok 17812
194: ok 17813
194: ok 17814
194: ok 17815
194: ok 17816
194: ok 17817
194: ok 17818
194: ok 17819
194: ok 17820
194: ok 17821
194: ok 17822
194: ok 17823
194: ok 17824
194: ok 17825
194: ok 17826
194: ok 17827
194: ok 17828
194: ok 17829
194: ok 17830
194: ok 17831
194: ok 17832
194: ok 17833
194: ok 17834
194: ok 17835
194: ok 17836
194: ok 17837
194: ok 17838
194: ok 17839
194: ok 17840
194: ok 17841
194: ok 17842
194: ok 17843
194: ok 17844
194: ok 17845
194: ok 17846
194: ok 17847
194: ok 17848
194: ok 17849
194: ok 17850
194: ok 17851
194: ok 17852
194: ok 17853
194: ok 17854
194: ok 17855
194: ok 17856
194: ok 17857
194: ok 17858
194: ok 17859
194: ok 17860
194: ok 17861
194: ok 17862
194: ok 17863
194: ok 17864
194: ok 17865
194: ok 17866
194: ok 17867
194: ok 17868
194: ok 17869
194: ok 17870
194: ok 17871
194: ok 17872
194: ok 17873
194: ok 17874
194: ok 17875
194: ok 17876
194: ok 17877
194: ok 17878
194: ok 17879
194: ok 17880
194: ok 17881
194: ok 17882
194: ok 17883
194: ok 17884
194: ok 17885
194: ok 17886
194: ok 17887
194: ok 17888
194: ok 17889
194: ok 17890
194: ok 17891
194: ok 17892
194: ok 17893
194: ok 17894
194: ok 17895
194: ok 17896
194: ok 17897
194: ok 17898
194: ok 17899
194: ok 17900
194: ok 17901
194: ok 17902
194: ok 17903
194: ok 17904
194: ok 17905
194: ok 17906
194: ok 17907
194: ok 17908
194: ok 17909
194: ok 17910
194: ok 17911
194: ok 17912
194: ok 17913
194: ok 17914
194: ok 17915
194: ok 17916
194: ok 17917
194: ok 17918
194: ok 17919
194: ok 17920
194: ok 17921
194: ok 17922
194: ok 17923
194: ok 17924
194: ok 17925
194: ok 17926
194: ok 17927
194: ok 17928
194: ok 17929
194: ok 17930
194: ok 17931
194: ok 17932
194: ok 17933
194: ok 17934
194: ok 17935
194: ok 17936
194: ok 17937
194: ok 17938
194: ok 17939
194: ok 17940
194: ok 17941
194: ok 17942
194: ok 17943
194: ok 17944
194: ok 17945
194: ok 17946
194: ok 17947
194: ok 17948
194: ok 17949
194: ok 17950
194: ok 17951
194: ok 17952
194: ok 17953
194: ok 17954
194: ok 17955
194: ok 17956
194: ok 17957
194: ok 17958
194: ok 17959
194: ok 17960
194: ok 17961
194: ok 17962
194: ok 17963
194: ok 17964
194: ok 17965
194: ok 17966
194: ok 17967
194: ok 17968
194: ok 17969
194: ok 17970
194: ok 17971
194: ok 17972
194: ok 17973
194: ok 17974
194: ok 17975
194: ok 17976
194: ok 17977
194: ok 17978
194: ok 17979
194: ok 17980
194: ok 17981
194: ok 17982
194: ok 17983
194: ok 17984
194: ok 17985
194: ok 17986
194: ok 17987
194: ok 17988
194: ok 17989
194: ok 17990
194: ok 17991
194: ok 17992
194: ok 17993
194: ok 17994
194: ok 17995
194: ok 17996
194: ok 17997
194: ok 17998
194: ok 17999
194: ok 18000
194: ok 18001
194: ok 18002
194: ok 18003
194: ok 18004
194: ok 18005
194: ok 18006
194: ok 18007
194: ok 18008
194: ok 18009
194: ok 18010
194: ok 18011
194: ok 18012
194: ok 18013
194: ok 18014
194: ok 18015
194: ok 18016
194: ok 18017
194: ok 18018
194: ok 18019
194: ok 18020
194: ok 18021
194: ok 18022
194: ok 18023
194: ok 18024
194: ok 18025
194: ok 18026
194: ok 18027
194: ok 18028
194: ok 18029
194: ok 18030
194: ok 18031
194: ok 18032
194: ok 18033
194: ok 18034
194: ok 18035
194: ok 18036
194: ok 18037
194: ok 18038
194: ok 18039
194: ok 18040
194: ok 18041
194: ok 18042
194: ok 18043
194: ok 18044
194: ok 18045
194: ok 18046
194: ok 18047
194: ok 18048
194: ok 18049
194: ok 18050
194: ok 18051
194: ok 18052
194: ok 18053
194: ok 18054
194: ok 18055
194: ok 18056
194: ok 18057
194: ok 18058
194: ok 18059
194: ok 18060
194: ok 18061
194: ok 18062
194: ok 18063
194: ok 18064
194: ok 18065
194: ok 18066
194: ok 18067
194: ok 18068
194: ok 18069
194: ok 18070
194: ok 18071
194: ok 18072
194: ok 18073
194: ok 18074
194: ok 18075
194: ok 18076
194: ok 18077
194: ok 18078
194: ok 18079
194: ok 18080
194: ok 18081
194: ok 18082
194: ok 18083
194: ok 18084
194: ok 18085
194: ok 18086
194: ok 18087
194: ok 18088
194: ok 18089
194: ok 18090
194: ok 18091
194: ok 18092
194: ok 18093
194: ok 18094
194: ok 18095
194: ok 18096
194: ok 18097
194: ok 18098
194: ok 18099
194: ok 18100
194: ok 18101
194: ok 18102
194: ok 18103
194: ok 18104
194: ok 18105
194: ok 18106
194: ok 18107
194: ok 18108
194: ok 18109
194: ok 18110
194: ok 18111
194: ok 18112
194: ok 18113
194: ok 18114
194: ok 18115
194: ok 18116
194: ok 18117
194: ok 18118
194: ok 18119
194: ok 18120
194: ok 18121
194: ok 18122
194: ok 18123
194: ok 18124
194: ok 18125
194: ok 18126
194: ok 18127
194: ok 18128
194: ok 18129
194: ok 18130
194: ok 18131
194: ok 18132
194: ok 18133
194: ok 18134
194: ok 18135
194: ok 18136
194: ok 18137
194: ok 18138
194: ok 18139
194: ok 18140
194: ok 18141
194: ok 18142
194: ok 18143
194: ok 18144
194: ok 18145
194: ok 18146
194: ok 18147
194: ok 18148
194: ok 18149
194: ok 18150
194: ok 18151
194: ok 18152
194: ok 18153
194: ok 18154
194: ok 18155
194: ok 18156
194: ok 18157
194: ok 18158
194: ok 18159
194: ok 18160
194: ok 18161
194: ok 18162
194: ok 18163
194: ok 18164
194: ok 18165
194: ok 18166
194: ok 18167
194: ok 18168
194: ok 18169
194: ok 18170
194: ok 18171
194: ok 18172
194: ok 18173
194: ok 18174
194: ok 18175
194: ok 18176
194: ok 18177
194: ok 18178
194: ok 18179
194: ok 18180
194: ok 18181
194: ok 18182
194: ok 18183
194: ok 18184
194: ok 18185
194: ok 18186
194: ok 18187
194: ok 18188
194: ok 18189
194: ok 18190
194: ok 18191
194: ok 18192
194: ok 18193
194: ok 18194
194: ok 18195
194: ok 18196
194: ok 18197
194: ok 18198
194: ok 18199
194: ok 18200
194: ok 18201
194: ok 18202
194: ok 18203
194: ok 18204
194: ok 18205
194: ok 18206
194: ok 18207
194: ok 18208
194: ok 18209
194: ok 18210
194: ok 18211
194: ok 18212
194: ok 18213
194: ok 18214
194: ok 18215
194: ok 18216
194: ok 18217
194: ok 18218
194: ok 18219
194: ok 18220
194: ok 18221
194: ok 18222
194: ok 18223
194: ok 18224
194: ok 18225
194: ok 18226
194: ok 18227
194: ok 18228
194: ok 18229
194: ok 18230
194: ok 18231
194: ok 18232
194: ok 18233
194: ok 18234
194: ok 18235
194: ok 18236
194: ok 18237
194: ok 18238
194: ok 18239
194: ok 18240
194: ok 18241
194: ok 18242
194: ok 18243
194: ok 18244
194: ok 18245
194: ok 18246
194: ok 18247
194: ok 18248
194: ok 18249
194: ok 18250
194: ok 18251
194: ok 18252
194: ok 18253
194: ok 18254
194: ok 18255
194: ok 18256
194: ok 18257
194: ok 18258
194: ok 18259
194: ok 18260
194: ok 18261
194: ok 18262
194: ok 18263
194: ok 18264
194: ok 18265
194: ok 18266
194: ok 18267
194: ok 18268
194: ok 18269
194: ok 18270
194: ok 18271
194: ok 18272
194: ok 18273
194: ok 18274
194: ok 18275
194: ok 18276
194: ok 18277
194: ok 18278
194: ok 18279
194: ok 18280
194: ok 18281
194: ok 18282
194: ok 18283
194: ok 18284
194: ok 18285
194: ok 18286
194: ok 18287
194: ok 18288
194: ok 18289
194: ok 18290
194: ok 18291
194: ok 18292
194: ok 18293
194: ok 18294
194: ok 18295
194: ok 18296
194: ok 18297
194: ok 18298
194: ok 18299
194: ok 18300
194: ok 18301
194: ok 18302
194: ok 18303
194: ok 18304
194: ok 18305
194: ok 18306
194: ok 18307
194: ok 18308
194: ok 18309
194: ok 18310
194: ok 18311
194: ok 18312
194: ok 18313
194: ok 18314
194: ok 18315
194: ok 18316
194: ok 18317
194: ok 18318
194: ok 18319
194: ok 18320
194: ok 18321
194: ok 18322
194: ok 18323
194: ok 18324
194: ok 18325
194: ok 18326
194: ok 18327
194: ok 18328
194: ok 18329
194: ok 18330
194: ok 18331
194: ok 18332
194: ok 18333
194: ok 18334
194: ok 18335
194: ok 18336
194: ok 18337
194: ok 18338
194: ok 18339
194: ok 18340
194: ok 18341
194: ok 18342
194: ok 18343
194: ok 18344
194: ok 18345
194: ok 18346
194: ok 18347
194: ok 18348
194: ok 18349
194: ok 18350
194: ok 18351
194: ok 18352
194: ok 18353
194: ok 18354
194: ok 18355
194: ok 18356
194: ok 18357
194: ok 18358
194: ok 18359
194: ok 18360
194: ok 18361
194: ok 18362
194: ok 18363
194: ok 18364
194: ok 18365
194: ok 18366
194: ok 18367
194: ok 18368
194: ok 18369
194: ok 18370
194: ok 18371
194: ok 18372
194: ok 18373
194: ok 18374
194: ok 18375
194: ok 18376
194: ok 18377
194: ok 18378
194: ok 18379
194: ok 18380
194: ok 18381
194: ok 18382
194: ok 18383
194: ok 18384
194: ok 18385
194: ok 18386
194: ok 18387
194: ok 18388
194: ok 18389
194: ok 18390
194: ok 18391
194: ok 18392
194: ok 18393
194: ok 18394
194: ok 18395
194: ok 18396
194: ok 18397
194: ok 18398
194: ok 18399
194: ok 18400
194: ok 18401
194: ok 18402
194: ok 18403
194: ok 18404
194: ok 18405
194: ok 18406
194: ok 18407
194: ok 18408
194: ok 18409
194: ok 18410
194: ok 18411
194: ok 18412
194: ok 18413
194: ok 18414
194: ok 18415
194: ok 18416
194: ok 18417
194: ok 18418
194: ok 18419
194: ok 18420
194: ok 18421
194: ok 18422
194: ok 18423
194: ok 18424
194: ok 18425
194: ok 18426
194: ok 18427
194: ok 18428
194: ok 18429
194: ok 18430
194: ok 18431
194: ok 18432
194: ok 18433
194: ok 18434
194: ok 18435
194: ok 18436
194: ok 18437
194: ok 18438
194: ok 18439
194: ok 18440
194: ok 18441
194: ok 18442
194: ok 18443
194: ok 18444
194: ok 18445
194: ok 18446
194: ok 18447
194: ok 18448
194: ok 18449
194: ok 18450
194: ok 18451
194: ok 18452
194: ok 18453
194: ok 18454
194: ok 18455
194: ok 18456
194: ok 18457
194: ok 18458
194: ok 18459
194: ok 18460
194: ok 18461
194: ok 18462
194: ok 18463
194: ok 18464
194: ok 18465
194: ok 18466
194: ok 18467
194: ok 18468
194: ok 18469
194: ok 18470
194: ok 18471
194: ok 18472
194: ok 18473
194: ok 18474
194: ok 18475
194: ok 18476
194: ok 18477
194: ok 18478
194: ok 18479
194: ok 18480
194: ok 18481
194: ok 18482
194: ok 18483
194: ok 18484
194: ok 18485
194: ok 18486
194: ok 18487
194: ok 18488
194: ok 18489
194: ok 18490
194: ok 18491
194: ok 18492
194: ok 18493
194: ok 18494
194: ok 18495
194: ok 18496
194: ok 18497
194: ok 18498
194: ok 18499
194: ok 18500
194: ok 18501
194: ok 18502
194: ok 18503
194: ok 18504
194: ok 18505
194: ok 18506
194: ok 18507
194: ok 18508
194: ok 18509
194: ok 18510
194: ok 18511
194: ok 18512
194: ok 18513
194: ok 18514
194: ok 18515
194: ok 18516
194: ok 18517
194: ok 18518
194: ok 18519
194: ok 18520
194: ok 18521
194: ok 18522
194: ok 18523
194: ok 18524
194: ok 18525
194: ok 18526
194: ok 18527
194: ok 18528
194: ok 18529
194: ok 18530
194: ok 18531
194: ok 18532
194: ok 18533
194: ok 18534
194: ok 18535
194: ok 18536
194: ok 18537
194: ok 18538
194: ok 18539
194: ok 18540
194: ok 18541
194: ok 18542
194: ok 18543
194: ok 18544
194: ok 18545
194: ok 18546
194: ok 18547
194: ok 18548
194: ok 18549
194: ok 18550
194: ok 18551
194: ok 18552
194: ok 18553
194: ok 18554
194: ok 18555
194: ok 18556
194: ok 18557
194: ok 18558
194: ok 18559
194: ok 18560
194: ok 18561
194: ok 18562
194: ok 18563
194: ok 18564
194: ok 18565
194: ok 18566
194: ok 18567
194: ok 18568
194: ok 18569
194: ok 18570
194: ok 18571
194: ok 18572
194: ok 18573
194: ok 18574
194: ok 18575
194: ok 18576
194: ok 18577
194: ok 18578
194: ok 18579
194: ok 18580
194: ok 18581
194: ok 18582
194: ok 18583
194: ok 18584
194: ok 18585
194: ok 18586
194: ok 18587
194: ok 18588
194: ok 18589
194: ok 18590
194: ok 18591
194: ok 18592
194: ok 18593
194: ok 18594
194: ok 18595
194: ok 18596
194: ok 18597
194: ok 18598
194: ok 18599
194: ok 18600
194: ok 18601
194: ok 18602
194: ok 18603
194: ok 18604
194: ok 18605
194: ok 18606
194: ok 18607
194: ok 18608
194: ok 18609
194: ok 18610
194: ok 18611
194: ok 18612
194: ok 18613
194: ok 18614
194: ok 18615
194: ok 18616
194: ok 18617
194: ok 18618
194: ok 18619
194: ok 18620
194: ok 18621
194: ok 18622
194: ok 18623
194: ok 18624
194: ok 18625
194: ok 18626
194: ok 18627
194: ok 18628
194: ok 18629
194: ok 18630
194: ok 18631
194: ok 18632
194: ok 18633
194: ok 18634
194: ok 18635
194: ok 18636
194: ok 18637
194: ok 18638
194: ok 18639
194: ok 18640
180: bond ( 10.583, -1.441, -7.782) ( 10.587, -1.441, -7.780) ( 0.04, 0.01, 0.03)
180: angle ( 6.221, -3.313, 9.078) ( 6.221, -3.312, 9.079) ( 0.01, 0.00, 0.01)
180: strbnd ( 0.003, -0.237, 0.497) ( 0.003, -0.237, 0.497) ( 0.00, 0.00, 0.00)
180: torsion ( -0.228, -0.717, -0.178) ( -0.228, -0.717, -0.178) ( 0.00, 0.00, 0.00)
180: oop ( 1.512, 5.503, 1.038) ( 1.228, 4.419, 0.853) (18.78, 19.70, 17.87)
180: vdw ( -3.491, 1.297, -0.137) ( -3.491, 1.297, -0.137) ( 0.00, 0.00, 0.00)
180: electro (-14.610, -1.093, -2.508) (-14.609, -1.093, -2.508) ( 0.00, 0.00, 0.00)
180: 13 ( -0.004, 0.006, -0.028) ( -0.292, -1.034, -0.161) ( 0.12, 0.58, 0.38)
180: bond ( -0.347, -2.236, 17.411) ( -0.347, -2.236, 17.418) ( 0.00, 0.01, 0.04)
180: angle ( 8.341, -2.202, -0.117) ( 8.342, -2.202, -0.117) ( 0.01, 0.01, 0.00)
180: strbnd ( 0.537, -0.164, -1.098) ( 0.537, -0.164, -1.098) ( 0.00, 0.00, 0.00)
180: torsion ( 0.007, 0.019, 0.003) ( 0.007, 0.019, 0.003) ( 0.00, 0.00, 0.00)
180: oop ( 1.643, 5.440, 0.731) ( 1.355, 4.400, 0.592) (17.57, 19.11, 10.18)
180: vdw ( -4.303, 6.079, -2.483) ( -4.303, 6.079, -2.483) ( 0.00, 0.00, 0.00)
180: electro ( -5.883, -6.929, -14.476) ( -5.883, -6.929, -14.476) ( 0.00, 0.00, 0.00)
180: 14 ( -0.006, 0.009, -0.025) ( -0.009, 0.010, -0.021) ( 0.00, 0.00, 0.01)
180: bond ( -0.262, 0.572, -1.210) ( -0.262, 0.573, -1.207) ( 0.00, 0.04, 0.25)
180: angle ( 0.025, 0.262, 0.119) ( 0.025, 0.263, 0.119) ( 0.00, 0.02, 0.00)
180: strbnd ( -0.068, -0.555, -0.311) ( -0.068, -0.555, -0.311) ( 0.00, 0.00, 0.00)
180: torsion ( -0.529, -0.000, 0.115) ( -0.529, -0.000, 0.115) ( 0.01, 0.00, 0.00)
180: oop ( 0.026, 0.000, -0.006) ( 0.022, 0.000, -0.005) ( 0.01, 0.00, 0.00)
180: vdw ( 0.090, -0.573, 0.418) ( 0.090, -0.573, 0.418) ( 0.00, 0.00, 0.00)
180: electro ( 0.711, 0.304, 0.851) ( 0.711, 0.304, 0.851) ( 0.00, 0.00, 0.00)
180: 15 ( 0.011, 0.025, 0.020) ( 0.026, 0.027, 0.019) ( 0.02, 0.00, 0.00)
180: bond ( -0.317, -1.110, -1.455) ( -0.317, -1.109, -1.453) ( 0.00, 0.12, 0.16)
180: angle ( 0.046, -0.282, 0.205) ( 0.046, -0.282, 0.205) ( 0.00, 0.01, 0.00)
180: strbnd ( -0.095, 0.271, -0.498) ( -0.095, 0.271, -0.498) ( 0.00, 0.00, 0.00)
180: torsion ( -1.381, 0.015, 0.290) ( -1.380, 0.015, 0.290) ( 0.02, 0.00, 0.00)
180: oop ( -0.079, 0.000, 0.017) ( -0.065, 0.000, 0.014) ( 0.11, 0.00, 0.01)
180: vdw ( -0.910, -2.950, 3.814) ( -0.910, -2.950, 3.814) ( 0.00, 0.00, 0.00)
180: electro ( 2.748, 4.081, -2.353) ( 2.748, 4.081, -2.353) ( 0.00, 0.00, 0.00)
180: 16 ( -0.000, -0.001, 0.020) ( 0.015, 0.001, 0.020) ( 0.00, 0.00, 0.00)
180: bond ( 0.218, 1.033, 1.174) ( 0.219, 1.034, 1.176) ( 0.00, 0.16, 0.18)
180: angle ( -0.076, 0.463, -0.393) ( -0.076, 0.463, -0.393) ( 0.00, 0.02, 0.01)
180: strbnd ( 0.016, -0.834, 0.057) ( 0.016, -0.834, 0.057) ( 0.00, 0.00, 0.00)
180: torsion ( -0.089, -0.002, 0.018) ( -0.089, -0.002, 0.018) ( 0.00, 0.00, 0.00)
180: oop ( -0.109, 0.000, 0.020) ( -0.094, 0.000, 0.017) ( 0.17, 0.00, 0.01)
180: vdw ( 0.013, -2.157, 0.235) ( 0.013, -2.157, 0.235) ( 0.00, 0.00, 0.00)
180: electro ( 0.026, 1.497, -1.090) ( 0.026, 1.496, -1.090) ( 0.00, 0.00, 0.00)
180: 17 ( -0.000, 0.006, -0.002) ( -0.000, 0.011, -0.001) ( 0.00, 0.00, 0.00)
180: bond ( -1.080, -6.670, 0.744) ( -1.080, -6.665, 0.744) ( 0.02, 0.08, 0.01)
180: angle ( 2.207, 0.691, 9.393) ( 2.207, 0.691, 9.393) ( 0.00, 0.00, 0.00)
180: strbnd ( -0.344, -1.784, -0.047) ( -0.344, -1.784, -0.047) ( 0.00, 0.00, 0.00)
180: torsion ( -2.062, 0.385, 0.456) ( -2.062, 0.385, 0.456) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 0.933, -2.094, -5.972) ( 0.933, -2.094, -5.971) ( 0.00, 0.00, 0.00)
180: electro ( 0.346, 9.478, -4.577) ( 0.346, 9.478, -4.577) ( 0.00, 0.00, 0.00)
180: ok 2 # gradients
180: ok 3 # energy
180: ----------------------------------------------------------------------------------------
180:
180: VALIDATE GRADIENTS : fadvub.xyz
180:
180:
180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
180: ----------------------------------------------------------------------------------------
194: ok 18641
194: ok 18642
194: ok 18643
194: ok 18644
194: ok 18645
194: ok 18646
194: ok 18647
194: ok 18648
194: ok 18649
194: ok 18650
194: ok 18651
194: ok 18652
194: ok 18653
194: ok 18654
194: ok 18655
194: ok 18656
194: ok 18657
194: ok 18658
194: ok 18659
194: ok 18660
194: ok 18661
194: ok 18662
194: ok 18663
194: ok 18664
194: ok 18665
194: ok 18666
194: ok 18667
194: ok 18668
194: ok 18669
194: ok 18670
194: ok 18671
194: ok 18672
194: ok 18673
194: ok 18674
194: ok 18675
194: ok 18676
194: ok 18677
194: ok 18678
194: ok 18679
194: ok 18680
194: ok 18681
194: ok 18682
194: ok 18683
194: ok 18684
194: ok 18685
194: ok 18686
194: ok 18687
194: ok 18688
194: ok 18689
194: ok 18690
194: ok 18691
194: ok 18692
194: ok 18693
194: ok 18694
194: ok 18695
194: ok 18696
194: ok 18697
194: ok 18698
194: ok 18699
194: ok 18700
194: ok 18701
194: ok 18702
194: ok 18703
194: ok 18704
194: ok 18705
194: ok 18706
194: ok 18707
194: ok 18708
194: ok 18709
194: ok 18710
194: ok 18711
194: ok 18712
194: ok 18713
194: ok 18714
194: ok 18715
194: ok 18716
194: ok 18717
194: ok 18718
194: ok 18719
194: ok 18720
194: ok 18721
194: ok 18722
194: ok 18723
194: ok 18724
194: ok 18725
194: ok 18726
194: ok 18727
194: ok 18728
194: ok 18729
194: ok 18730
194: ok 18731
194: ok 18732
194: ok 18733
194: ok 18734
194: ok 18735
194: ok 18736
194: ok 18737
194: ok 18738
194: ok 18739
194: ok 18740
194: ok 18741
194: ok 18742
194: ok 18743
194: ok 18744
194: ok 18745
194: ok 18746
194: ok 18747
194: ok 18748
194: ok 18749
194: ok 18750
194: ok 18751
194: ok 18752
194: ok 18753
194: ok 18754
194: ok 18755
194: ok 18756
194: ok 18757
194: ok 18758
194: ok 18759
194: ok 18760
194: ok 18761
194: ok 18762
194: ok 18763
194: ok 18764
194: ok 18765
194: ok 18766
194: ok 18767
194: ok 18768
194: ok 18769
194: ok 18770
194: ok 18771
194: ok 18772
194: ok 18773
194: ok 18774
194: ok 18775
194: ok 18776
194: ok 18777
194: ok 18778
194: ok 18779
194: ok 18780
194: ok 18781
194: ok 18782
194: ok 18783
194: ok 18784
194: ok 18785
194: ok 18786
194: ok 18787
194: ok 18788
194: ok 18789
194: ok 18790
194: ok 18791
194: ok 18792
194: ok 18793
194: ok 18794
194: ok 18795
194: ok 18796
194: ok 18797
194: ok 18798
194: ok 18799
194: ok 18800
194: ok 18801
194: ok 18802
194: ok 18803
194: ok 18804
194: ok 18805
194: ok 18806
194: ok 18807
194: ok 18808
194: ok 18809
194: ok 18810
194: ok 18811
194: ok 18812
194: ok 18813
194: ok 18814
194: ok 18815
194: ok 18816
194: ok 18817
194: ok 18818
194: ok 18819
194: ok 18820
194: ok 18821
194: ok 18822
194: ok 18823
194: ok 18824
194: ok 18825
194: ok 18826
194: ok 18827
194: ok 18828
194: ok 18829
194: ok 18830
194: ok 18831
194: ok 18832
194: ok 18833
194: ok 18834
194: ok 18835
194: ok 18836
194: ok 18837
194: ok 18838
194: ok 18839
194: ok 18840
194: ok 18841
194: ok 18842
194: ok 18843
194: ok 18844
194: ok 18845
194: ok 18846
194: ok 18847
194: ok 18848
194: ok 18849
194: ok 18850
194: ok 18851
194: ok 18852
194: ok 18853
194: ok 18854
194: ok 18855
194: ok 18856
194: ok 18857
194: ok 18858
194: ok 18859
194: ok 18860
194: ok 18861
194: ok 18862
194: ok 18863
194: ok 18864
194: ok 18865
194: ok 18866
194: ok 18867
194: ok 18868
194: ok 18869
194: ok 18870
194: ok 18871
194: ok 18872
194: ok 18873
194: ok 18874
194: ok 18875
194: ok 18876
194: ok 18877
194: ok 18878
194: ok 18879
194: ok 18880
194: ok 18881
194: ok 18882
194: ok 18883
194: ok 18884
194: ok 18885
194: ok 18886
194: ok 18887
194: ok 18888
194: ok 18889
194: ok 18890
194: ok 18891
194: ok 18892
194: ok 18893
194: ok 18894
194: ok 18895
194: ok 18896
194: ok 18897
194: ok 18898
194: ok 18899
194: ok 18900
194: ok 18901
194: ok 18902
194: ok 18903
194: ok 18904
194: ok 18905
194: ok 18906
194: ok 18907
194: ok 18908
194: ok 18909
194: ok 18910
194: ok 18911
194: ok 18912
194: ok 18913
194: ok 18914
194: ok 18915
194: ok 18916
194: ok 18917
194: ok 18918
194: ok 18919
194: ok 18920
194: ok 18921
194: ok 18922
194: ok 18923
194: ok 18924
194: ok 18925
194: ok 18926
194: ok 18927
194: ok 18928
194: ok 18929
194: ok 18930
194: ok 18931
194: ok 18932
194: ok 18933
194: ok 18934
194: ok 18935
194: ok 18936
194: ok 18937
194: ok 18938
194: ok 18939
194: ok 18940
194: ok 18941
194: ok 18942
194: ok 18943
194: ok 18944
194: ok 18945
194: ok 18946
194: ok 18947
194: ok 18948
194: ok 18949
194: ok 18950
194: ok 18951
194: ok 18952
194: ok 18953
194: ok 18954
194: ok 18955
194: ok 18956
194: ok 18957
194: ok 18958
194: ok 18959
194: ok 18960
194: ok 18961
194: ok 18962
194: ok 18963
194: ok 18964
194: ok 18965
194: ok 18966
194: ok 18967
194: ok 18968
194: ok 18969
194: ok 18970
194: ok 18971
194: ok 18972
194: ok 18973
194: ok 18974
194: ok 18975
194: ok 18976
194: ok 18977
194: ok 18978
194: ok 18979
194: ok 18980
194: ok 18981
194: ok 18982
194: ok 18983
194: ok 18984
194: ok 18985
194: ok 18986
194: ok 18987
194: ok 18988
194: ok 18989
194: ok 18990
194: ok 18991
194: ok 18992
194: ok 18993
194: ok 18994
194: ok 18995
194: ok 18996
194: ok 18997
194: ok 18998
194: ok 18999
194: ok 19000
194: ok 19001
194: ok 19002
194: ok 19003
194: ok 19004
194: ok 19005
194: ok 19006
194: ok 19007
194: ok 19008
194: ok 19009
194: ok 19010
194: ok 19011
194: ok 19012
194: ok 19013
194: ok 19014
194: ok 19015
194: ok 19016
194: ok 19017
194: ok 19018
194: ok 19019
194: ok 19020
194: ok 19021
194: ok 19022
194: ok 19023
194: ok 19024
194: ok 19025
194: ok 19026
194: ok 19027
194: ok 19028
194: ok 19029
194: ok 19030
194: ok 19031
194: ok 19032
194: ok 19033
194: ok 19034
194: ok 19035
194: ok 19036
194: ok 19037
194: ok 19038
194: ok 19039
194: ok 19040
194: ok 19041
194: ok 19042
194: ok 19043
194: ok 19044
194: ok 19045
194: ok 19046
194: ok 19047
194: ok 19048
194: ok 19049
194: ok 19050
194: ok 19051
194: ok 19052
194: ok 19053
194: ok 19054
194: ok 19055
194: ok 19056
194: ok 19057
194: ok 19058
194: ok 19059
194: ok 19060
194: ok 19061
194: ok 19062
194: ok 19063
194: ok 19064
194: ok 19065
194: ok 19066
194: ok 19067
194: ok 19068
194: ok 19069
194: ok 19070
194: ok 19071
194: ok 19072
194: ok 19073
194: ok 19074
194: ok 19075
194: ok 19076
194: ok 19077
194: ok 19078
194: ok 19079
194: ok 19080
194: ok 19081
194: ok 19082
194: ok 19083
194: ok 19084
194: ok 19085
194: ok 19086
194: ok 19087
194: ok 19088
194: ok 19089
194: ok 19090
194: ok 19091
194: ok 19092
194: ok 19093
194: ok 19094
194: ok 19095
194: ok 19096
194: ok 19097
194: ok 19098
194: ok 19099
194: ok 19100
194: ok 19101
194: ok 19102
194: ok 19103
194: ok 19104
194: ok 19105
194: ok 19106
194: ok 19107
194: ok 19108
194: ok 19109
194: ok 19110
194: ok 19111
194: ok 19112
194: ok 19113
194: ok 19114
194: ok 19115
194: ok 19116
194: ok 19117
194: ok 19118
194: ok 19119
194: ok 19120
194: ok 19121
194: ok 19122
194: ok 19123
194: ok 19124
194: ok 19125
194: ok 19126
194: ok 19127
194: ok 19128
194: ok 19129
194: ok 19130
194: ok 19131
194: ok 19132
194: ok 19133
194: ok 19134
194: ok 19135
194: ok 19136
194: ok 19137
194: ok 19138
194: ok 19139
194: ok 19140
194: ok 19141
194: ok 19142
194: ok 19143
194: ok 19144
194: ok 19145
194: ok 19146
194: ok 19147
194: ok 19148
194: ok 19149
194: ok 19150
194: ok 19151
194: ok 19152
194: ok 19153
194: ok 19154
194: ok 19155
194: ok 19156
194: ok 19157
194: ok 19158
194: ok 19159
194: ok 19160
194: ok 19161
194: ok 19162
194: ok 19163
194: ok 19164
194: ok 19165
194: ok 19166
194: ok 19167
194: ok 19168
194: ok 19169
194: ok 19170
194: ok 19171
194: ok 19172
194: ok 19173
194: ok 19174
194: ok 19175
194: ok 19176
194: ok 19177
194: ok 19178
194: ok 19179
194: ok 19180
194: ok 19181
194: ok 19182
194: ok 19183
194: ok 19184
194: ok 19185
194: ok 19186
194: ok 19187
194: ok 19188
194: ok 19189
194: ok 19190
194: ok 19191
194: ok 19192
194: ok 19193
194: ok 19194
194: ok 19195
194: ok 19196
194: ok 19197
194: ok 19198
194: ok 19199
194: ok 19200
194: ok 19201
194: ok 19202
194: ok 19203
194: ok 19204
194: ok 19205
194: ok 19206
194: ok 19207
194: ok 19208
194: ok 19209
194: ok 19210
194: ok 19211
194: ok 19212
194: ok 19213
194: ok 19214
194: ok 19215
194: ok 19216
194: ok 19217
194: ok 19218
194: ok 19219
194: ok 19220
194: ok 19221
194: ok 19222
194: ok 19223
194: ok 19224
194: ok 19225
194: ok 19226
194: ok 19227
194: ok 19228
194: ok 19229
194: ok 19230
194: ok 19231
194: ok 19232
194: ok 19233
194: ok 19234
194: ok 19235
194: ok 19236
194: ok 19237
194: ok 19238
194: ok 19239
194: ok 19240
194: ok 19241
194: ok 19242
194: ok 19243
194: ok 19244
194: ok 19245
194: ok 19246
194: ok 19247
194: ok 19248
194: ok 19249
194: ok 19250
194: ok 19251
194: ok 19252
194: ok 19253
194: ok 19254
194: ok 19255
194: ok 19256
194: ok 19257
194: ok 19258
194: ok 19259
194: ok 19260
194: ok 19261
194: ok 19262
194: ok 19263
194: ok 19264
194: ok 19265
194: ok 19266
194: ok 19267
194: ok 19268
194: ok 19269
194: ok 19270
194: ok 19271
194: ok 19272
194: ok 19273
194: ok 19274
194: ok 19275
194: ok 19276
194: ok 19277
194: ok 19278
194: ok 19279
194: ok 19280
194: ok 19281
194: ok 19282
194: ok 19283
194: ok 19284
194: ok 19285
194: ok 19286
194: ok 19287
194: ok 19288
194: ok 19289
194: ok 19290
194: ok 19291
194: ok 19292
194: ok 19293
194: ok 19294
194: ok 19295
194: ok 19296
194: ok 19297
194: ok 19298
194: ok 19299
194: ok 19300
194: ok 19301
194: ok 19302
194: ok 19303
194: ok 19304
194: ok 19305
194: ok 19306
194: ok 19307
194: ok 19308
194: ok 19309
194: ok 19310
194: ok 19311
194: ok 19312
194: ok 19313
194: ok 19314
194: ok 19315
194: ok 19316
194: ok 19317
194: ok 19318
194: ok 19319
194: ok 19320
194: ok 19321
194: ok 19322
194: ok 19323
194: ok 19324
194: ok 19325
194: ok 19326
194: ok 19327
194: ok 19328
194: ok 19329
194: ok 19330
194: ok 19331
194: ok 19332
194: ok 19333
194: ok 19334
194: ok 19335
194: ok 19336
194: ok 19337
194: ok 19338
194: ok 19339
194: ok 19340
194: ok 19341
194: ok 19342
194: ok 19343
194: ok 19344
194: ok 19345
194: ok 19346
194: ok 19347
194: ok 19348
194: ok 19349
194: ok 19350
194: ok 19351
194: ok 19352
194: ok 19353
194: ok 19354
194: ok 19355
194: ok 19356
194: ok 19357
194: ok 19358
194: ok 19359
194: ok 19360
194: ok 19361
194: ok 19362
194: ok 19363
194: ok 19364
194: ok 19365
194: ok 19366
194: ok 19367
194: ok 19368
194: ok 19369
194: ok 19370
194: ok 19371
194: ok 19372
194: ok 19373
194: ok 19374
194: ok 19375
194: ok 19376
194: ok 19377
194: ok 19378
194: ok 19379
194: ok 19380
194: ok 19381
194: ok 19382
194: ok 19383
194: ok 19384
194: ok 19385
194: ok 19386
194: ok 19387
194: ok 19388
194: ok 19389
194: ok 19390
194: ok 19391
194: ok 19392
194: ok 19393
194: ok 19394
194: ok 19395
194: ok 19396
194: ok 19397
194: ok 19398
194: ok 19399
194: ok 19400
194: ok 19401
194: ok 19402
194: ok 19403
194: ok 19404
194: ok 19405
194: ok 19406
194: ok 19407
194: ok 19408
194: ok 19409
194: ok 19410
194: ok 19411
194: ok 19412
194: ok 19413
194: ok 19414
194: ok 19415
194: ok 19416
194: ok 19417
194: ok 19418
194: ok 19419
194: ok 19420
194: ok 19421
194: ok 19422
194: ok 19423
194: ok 19424
194: ok 19425
194: ok 19426
194: ok 19427
194: ok 19428
194: ok 19429
194: ok 19430
194: ok 19431
194: ok 19432
194: ok 19433
194: ok 19434
194: ok 19435
194: ok 19436
194: ok 19437
194: ok 19438
194: ok 19439
194: ok 19440
194: ok 19441
194: ok 19442
194: ok 19443
194: ok 19444
194: ok 19445
194: ok 19446
194: ok 19447
194: ok 19448
194: ok 19449
194: ok 19450
194: ok 19451
194: ok 19452
194: ok 19453
194: ok 19454
194: ok 19455
194: ok 19456
194: ok 19457
194: ok 19458
194: ok 19459
194: ok 19460
194: ok 19461
194: ok 19462
194: ok 19463
194: ok 19464
194: ok 19465
194: ok 19466
194: ok 19467
194: ok 19468
194: ok 19469
194: ok 19470
194: ok 19471
194: ok 19472
194: ok 19473
194: ok 19474
194: ok 19475
194: ok 19476
194: ok 19477
194: ok 19478
194: ok 19479
194: ok 19480
194: ok 19481
194: ok 19482
194: ok 19483
194: ok 19484
194: ok 19485
194: ok 19486
194: ok 19487
194: ok 19488
194: ok 19489
194: ok 19490
194: ok 19491
194: ok 19492
194: ok 19493
194: ok 19494
194: ok 19495
194: ok 19496
194: ok 19497
194: ok 19498
194: ok 19499
194: ok 19500
194: ok 19501
194: ok 19502
194: ok 19503
194: ok 19504
194: ok 19505
194: ok 19506
194: ok 19507
194: ok 19508
194: ok 19509
194: ok 19510
194: ok 19511
194: ok 19512
194: ok 19513
194: ok 19514
194: ok 19515
194: ok 19516
194: ok 19517
194: ok 19518
194: ok 19519
194: ok 19520
194: ok 19521
194: ok 19522
194: ok 19523
194: ok 19524
194: ok 19525
194: ok 19526
194: ok 19527
194: ok 19528
194: ok 19529
194: ok 19530
194: ok 19531
194: ok 19532
194: ok 19533
194: ok 19534
194: ok 19535
194: ok 19536
194: ok 19537
194: ok 19538
194: ok 19539
194: ok 19540
194: ok 19541
194: ok 19542
194: ok 19543
194: ok 19544
194: ok 19545
194: ok 19546
194: ok 19547
194: ok 19548
194: ok 19549
194: ok 19550
194: ok 19551
194: ok 19552
194: ok 19553
194: ok 19554
194: ok 19555
194: ok 19556
194: ok 19557
194: ok 19558
194: ok 19559
194: ok 19560
194: ok 19561
194: ok 19562
194: ok 19563
194: ok 19564
194: ok 19565
194: ok 19566
194: ok 19567
194: ok 19568
194: ok 19569
194: ok 19570
194: ok 19571
194: ok 19572
194: ok 19573
194: ok 19574
194: ok 19575
194: ok 19576
194: ok 19577
194: ok 19578
194: ok 19579
194: ok 19580
194: ok 19581
194: ok 19582
194: ok 19583
194: ok 19584
194: ok 19585
194: ok 19586
194: ok 19587
194: ok 19588
194: ok 19589
194: ok 19590
194: ok 19591
194: ok 19592
194: ok 19593
194: ok 19594
194: ok 19595
194: ok 19596
194: ok 19597
194: ok 19598
194: ok 19599
194: ok 19600
194: ok 19601
194: ok 19602
194: ok 19603
194: ok 19604
194: ok 19605
194: ok 19606
194: ok 19607
194: ok 19608
194: ok 19609
194: ok 19610
194: ok 19611
194: ok 19612
194: ok 19613
194: ok 19614
194: ok 19615
194: ok 19616
194: ok 19617
194: ok 19618
194: ok 19619
194: ok 19620
194: ok 19621
194: ok 19622
194: ok 19623
194: ok 19624
194: ok 19625
194: ok 19626
194: ok 19627
194: ok 19628
194: ok 19629
194: ok 19630
194: ok 19631
194: ok 19632
194: ok 19633
194: ok 19634
194: ok 19635
194: ok 19636
194: ok 19637
194: ok 19638
194: ok 19639
194: ok 19640
194: ok 19641
194: ok 19642
194: ok 19643
194: ok 19644
194: ok 19645
194: ok 19646
194: ok 19647
194: ok 19648
194: ok 19649
194: ok 19650
194: ok 19651
194: ok 19652
194: ok 19653
194: ok 19654
194: ok 19655
194: ok 19656
194: ok 19657
194: ok 19658
194: ok 19659
194: ok 19660
194: ok 19661
194: ok 19662
194: ok 19663
194: ok 19664
194: ok 19665
194: ok 19666
194: ok 19667
194: ok 19668
194: ok 19669
194: ok 19670
194: ok 19671
194: ok 19672
194: ok 19673
194: ok 19674
194: ok 19675
194: ok 19676
194: ok 19677
194: ok 19678
194: ok 19679
194: ok 19680
194: ok 19681
194: ok 19682
194: ok 19683
194: ok 19684
194: ok 19685
194: ok 19686
194: ok 19687
194: ok 19688
194: ok 19689
194: ok 19690
194: ok 19691
194: ok 19692
194: ok 19693
194: ok 19694
194: ok 19695
194: ok 19696
194: ok 19697
194: ok 19698
194: ok 19699
194: ok 19700
194: ok 19701
194: ok 19702
194: ok 19703
194: ok 19704
194: ok 19705
194: ok 19706
194: ok 19707
194: ok 19708
194: ok 19709
194: ok 19710
194: ok 19711
194: ok 19712
194: ok 19713
194: ok 19714
194: ok 19715
194: ok 19716
194: ok 19717
194: ok 19718
194: ok 19719
194: ok 19720
194: ok 19721
194: ok 19722
194: ok 19723
194: ok 19724
194: ok 19725
194: ok 19726
194: ok 19727
194: ok 19728
194: ok 19729
194: ok 19730
194: ok 19731
194: ok 19732
194: ok 19733
194: ok 19734
194: ok 19735
194: ok 19736
194: ok 19737
194: ok 19738
194: ok 19739
194: ok 19740
194: ok 19741
194: ok 19742
194: ok 19743
194: ok 19744
194: ok 19745
194: ok 19746
194: ok 19747
194: ok 19748
194: ok 19749
194: ok 19750
194: ok 19751
194: ok 19752
194: ok 19753
194: ok 19754
194: ok 19755
194: ok 19756
194: ok 19757
194: ok 19758
194: ok 19759
194: ok 19760
194: ok 19761
194: ok 19762
194: ok 19763
194: ok 19764
194: ok 19765
194: ok 19766
194: ok 19767
194: ok 19768
194: ok 19769
194: ok 19770
194: ok 19771
194: ok 19772
194: ok 19773
194: ok 19774
194: ok 19775
194: ok 19776
194: ok 19777
194: ok 19778
194: ok 19779
194: ok 19780
194: ok 19781
194: ok 19782
194: ok 19783
194: ok 19784
194: ok 19785
194: ok 19786
194: ok 19787
194: ok 19788
194: ok 19789
194: ok 19790
194: ok 19791
194: ok 19792
194: ok 19793
194: ok 19794
194: ok 19795
194: ok 19796
194: ok 19797
194: ok 19798
194: ok 19799
194: ok 19800
194: ok 19801
194: ok 19802
194: ok 19803
194: ok 19804
194: ok 19805
194: ok 19806
194: ok 19807
194: ok 19808
194: ok 19809
194: ok 19810
194: ok 19811
194: ok 19812
194: ok 19813
194: ok 19814
194: ok 19815
194: ok 19816
194: ok 19817
194: ok 19818
194: ok 19819
194: ok 19820
194: ok 19821
194: ok 19822
194: ok 19823
194: ok 19824
194: ok 19825
194: ok 19826
194: ok 19827
194: ok 19828
194: ok 19829
194: ok 19830
194: ok 19831
194: ok 19832
194: ok 19833
194: ok 19834
194: ok 19835
194: ok 19836
194: ok 19837
194: ok 19838
194: ok 19839
194: ok 19840
194: ok 19841
194: ok 19842
194: ok 19843
194: ok 19844
194: ok 19845
194: ok 19846
194: ok 19847
194: ok 19848
194: ok 19849
194: ok 19850
194: ok 19851
194: ok 19852
194: ok 19853
194: ok 19854
194: ok 19855
194: ok 19856
194: ok 19857
194: ok 19858
194: ok 19859
194: ok 19860
194: ok 19861
194: ok 19862
194: ok 19863
194: ok 19864
194: ok 19865
194: ok 19866
194: ok 19867
194: ok 19868
194: ok 19869
194: ok 19870
194: ok 19871
194: ok 19872
194: ok 19873
194: ok 19874
194: ok 19875
194: ok 19876
194: ok 19877
194: ok 19878
194: ok 19879
194: ok 19880
194: ok 19881
194: ok 19882
194: ok 19883
194: ok 19884
194: ok 19885
194: ok 19886
194: ok 19887
194: ok 19888
194: ok 19889
194: ok 19890
194: ok 19891
194: ok 19892
194: ok 19893
194: ok 19894
194: ok 19895
194: ok 19896
194: ok 19897
194: ok 19898
194: ok 19899
194: ok 19900
194: ok 19901
194: ok 19902
194: ok 19903
194: ok 19904
194: ok 19905
194: ok 19906
194: ok 19907
194: ok 19908
194: ok 19909
194: ok 19910
194: ok 19911
194: ok 19912
194: ok 19913
194: ok 19914
194: ok 19915
194: ok 19916
194: ok 19917
194: ok 19918
194: ok 19919
194: ok 19920
194: ok 19921
194: ok 19922
194: ok 19923
194: ok 19924
194: ok 19925
194: ok 19926
194: ok 19927
194: ok 19928
194: ok 19929
194: ok 19930
194: ok 19931
194: ok 19932
194: ok 19933
194: ok 19934
194: ok 19935
194: ok 19936
194: ok 19937
194: ok 19938
194: ok 19939
194: ok 19940
194: ok 19941
194: ok 19942
194: ok 19943
194: ok 19944
194: ok 19945
194: ok 19946
194: ok 19947
194: ok 19948
194: ok 19949
194: ok 19950
194: ok 19951
194: ok 19952
194: ok 19953
194: ok 19954
194: ok 19955
194: ok 19956
194: ok 19957
194: ok 19958
194: ok 19959
194: ok 19960
194: ok 19961
194: ok 19962
194: ok 19963
194: ok 19964
194: ok 19965
194: ok 19966
194: ok 19967
194: ok 19968
194: ok 19969
194: ok 19970
194: ok 19971
194: ok 19972
194: ok 19973
194: ok 19974
194: ok 19975
194: ok 19976
194: ok 19977
194: ok 19978
194: ok 19979
194: ok 19980
194: ok 19981
194: ok 19982
194: ok 19983
194: ok 19984
194: ok 19985
194: ok 19986
194: ok 19987
194: ok 19988
194: ok 19989
194: ok 19990
194: ok 19991
194: ok 19992
194: ok 19993
194: ok 19994
194: ok 19995
194: ok 19996
194: ok 19997
194: ok 19998
194: ok 19999
194: ok 20000
194: ok 20001
194: ok 20002
194: ok 20003
194: ok 20004
194: ok 20005
194: ok 20006
194: ok 20007
194: ok 20008
194: ok 20009
194: ok 20010
194: ok 20011
194: ok 20012
194: ok 20013
194: ok 20014
194: ok 20015
194: ok 20016
194: ok 20017
194: ok 20018
194: ok 20019
194: ok 20020
194: ok 20021
194: ok 20022
194: ok 20023
194: ok 20024
194: ok 20025
194: ok 20026
194: ok 20027
194: ok 20028
194: ok 20029
194: ok 20030
194: ok 20031
194: ok 20032
194: ok 20033
194: ok 20034
194: ok 20035
194: ok 20036
194: ok 20037
194: ok 20038
194: ok 20039
194: ok 20040
194: ok 20041
194: ok 20042
194: ok 20043
194: ok 20044
194: ok 20045
194: ok 20046
194: ok 20047
194: ok 20048
194: ok 20049
194: ok 20050
194: ok 20051
194: ok 20052
194: ok 20053
194: ok 20054
194: ok 20055
194: ok 20056
194: ok 20057
194: ok 20058
194: ok 20059
194: ok 20060
194: ok 20061
194: ok 20062
194: ok 20063
194: ok 20064
194: ok 20065
194: ok 20066
194: ok 20067
194: ok 20068
194: ok 20069
194: ok 20070
194: ok 20071
194: ok 20072
194: ok 20073
194: ok 20074
194: ok 20075
194: ok 20076
194: ok 20077
194: ok 20078
194: ok 20079
194: ok 20080
194: ok 20081
194: ok 20082
194: ok 20083
194: ok 20084
194: ok 20085
194: ok 20086
194: ok 20087
194: ok 20088
194: ok 20089
194: ok 20090
194: ok 20091
194: ok 20092
194: ok 20093
194: ok 20094
194: ok 20095
194: ok 20096
194: ok 20097
194: ok 20098
194: ok 20099
194: ok 20100
194: ok 20101
194: ok 20102
194: ok 20103
194: ok 20104
194: ok 20105
194: ok 20106
194: ok 20107
194: ok 20108
194: ok 20109
194: ok 20110
194: ok 20111
194: ok 20112
194: ok 20113
194: ok 20114
194: ok 20115
194: ok 20116
194: ok 20117
194: ok 20118
194: ok 20119
194: ok 20120
194: ok 20121
194: ok 20122
194: ok 20123
194: ok 20124
194: ok 20125
194: ok 20126
194: ok 20127
194: ok 20128
194: ok 20129
194: ok 20130
194: ok 20131
194: ok 20132
194: ok 20133
194: ok 20134
194: ok 20135
194: ok 20136
194: ok 20137
194: ok 20138
194: ok 20139
194: ok 20140
194: ok 20141
194: ok 20142
194: ok 20143
194: ok 20144
194: ok 20145
194: ok 20146
194: ok 20147
194: ok 20148
194: ok 20149
194: ok 20150
194: ok 20151
194: ok 20152
194: ok 20153
194: ok 20154
194: ok 20155
194: ok 20156
194: ok 20157
194: ok 20158
194: ok 20159
194: ok 20160
194: ok 20161
194: ok 20162
194: ok 20163
194: ok 20164
194: ok 20165
194: ok 20166
194: ok 20167
194: ok 20168
194: ok 20169
194: ok 20170
194: ok 20171
194: ok 20172
194: ok 20173
194: ok 20174
194: ok 20175
194: ok 20176
194: ok 20177
194: ok 20178
194: ok 20179
194: ok 20180
194: ok 20181
194: ok 20182
194: ok 20183
194: ok 20184
194: ok 20185
194: ok 20186
194: ok 20187
194: ok 20188
194: ok 20189
194: ok 20190
194: ok 20191
194: ok 20192
194: ok 20193
194: ok 20194
194: ok 20195
194: ok 20196
194: ok 20197
194: ok 20198
194: ok 20199
194: ok 20200
194: ok 20201
194: ok 20202
194: ok 20203
194: ok 20204
194: ok 20205
194: ok 20206
194: ok 20207
194: ok 20208
194: ok 20209
194: ok 20210
194: ok 20211
194: ok 20212
194: ok 20213
194: ok 20214
194: ok 20215
194: ok 20216
194: ok 20217
194: ok 20218
194: ok 20219
194: ok 20220
194: ok 20221
194: ok 20222
194: ok 20223
194: ok 20224
194: ok 20225
194: ok 20226
194: ok 20227
194: ok 20228
194: ok 20229
194: ok 20230
194: ok 20231
194: ok 20232
194: ok 20233
194: ok 20234
194: ok 20235
194: ok 20236
194: ok 20237
194: ok 20238
194: ok 20239
194: ok 20240
194: ok 20241
194: ok 20242
194: ok 20243
194: ok 20244
194: ok 20245
194: ok 20246
194: ok 20247
194: ok 20248
194: ok 20249
194: ok 20250
194: ok 20251
194: ok 20252
194: ok 20253
194: ok 20254
194: ok 20255
194: ok 20256
194: ok 20257
194: ok 20258
194: ok 20259
194: ok 20260
194: ok 20261
194: ok 20262
194: ok 20263
194: ok 20264
194: ok 20265
194: ok 20266
194: ok 20267
194: ok 20268
194: ok 20269
194: ok 20270
194: ok 20271
194: ok 20272
194: ok 20273
194: ok 20274
194: ok 20275
194: ok 20276
194: ok 20277
194: ok 20278
194: ok 20279
194: ok 20280
194: ok 20281
194: ok 20282
194: ok 20283
194: ok 20284
194: ok 20285
194: ok 20286
194: ok 20287
194: ok 20288
194: ok 20289
194: ok 20290
194: ok 20291
194: ok 20292
194: ok 20293
194: ok 20294
194: ok 20295
194: ok 20296
194: ok 20297
194: ok 20298
194: ok 20299
194: ok 20300
194: ok 20301
194: ok 20302
194: ok 20303
194: ok 20304
194: ok 20305
194: ok 20306
194: ok 20307
194: ok 20308
194: ok 20309
194: ok 20310
194: ok 20311
194: ok 20312
194: ok 20313
194: ok 20314
194: ok 20315
194: ok 20316
194: ok 20317
194: ok 20318
194: ok 20319
194: ok 20320
194: ok 20321
194: ok 20322
194: ok 20323
194: ok 20324
194: ok 20325
194: ok 20326
194: ok 20327
194: ok 20328
194: ok 20329
194: ok 20330
194: ok 20331
194: ok 20332
194: ok 20333
194: ok 20334
194: ok 20335
194: ok 20336
194: ok 20337
194: ok 20338
194: ok 20339
194: ok 20340
194: ok 20341
194: ok 20342
194: ok 20343
194: ok 20344
194: ok 20345
194: ok 20346
194: ok 20347
194: ok 20348
194: ok 20349
194: ok 20350
194: ok 20351
194: ok 20352
194: ok 20353
194: ok 20354
194: ok 20355
194: ok 20356
194: ok 20357
194: ok 20358
194: ok 20359
194: ok 20360
194: ok 20361
194: ok 20362
194: ok 20363
194: ok 20364
194: ok 20365
194: ok 20366
194: ok 20367
194: ok 20368
194: ok 20369
194: ok 20370
194: ok 20371
194: ok 20372
194: ok 20373
194: ok 20374
194: ok 20375
194: ok 20376
194: ok 20377
194: ok 20378
194: ok 20379
194: ok 20380
194: ok 20381
194: ok 20382
194: ok 20383
194: ok 20384
194: ok 20385
194: ok 20386
194: ok 20387
194: ok 20388
194: ok 20389
194: ok 20390
194: ok 20391
194: ok 20392
194: ok 20393
194: ok 20394
194: ok 20395
194: ok 20396
194: ok 20397
194: ok 20398
194: ok 20399
194: ok 20400
194: ok 20401
194: ok 20402
194: ok 20403
194: ok 20404
194: ok 20405
194: ok 20406
194: ok 20407
194: ok 20408
194: ok 20409
194: ok 20410
194: ok 20411
194: ok 20412
194: ok 20413
194: ok 20414
194: ok 20415
194: ok 20416
194: ok 20417
194: ok 20418
194: ok 20419
194: ok 20420
194: ok 20421
194: ok 20422
194: ok 20423
194: ok 20424
194: ok 20425
194: ok 20426
194: ok 20427
194: ok 20428
194: ok 20429
194: ok 20430
194: ok 20431
194: ok 20432
194: ok 20433
194: ok 20434
194: ok 20435
194: ok 20436
194: ok 20437
194: ok 20438
194: ok 20439
194: ok 20440
194: ok 20441
194: ok 20442
194: ok 20443
194: ok 20444
194: ok 20445
194: ok 20446
194: ok 20447
194: ok 20448
194: ok 20449
194: ok 20450
194: ok 20451
194: ok 20452
194: ok 20453
194: ok 20454
194: ok 20455
194: ok 20456
194: ok 20457
194: ok 20458
194: ok 20459
194: ok 20460
194: ok 20461
194: ok 20462
194: ok 20463
194: ok 20464
194: ok 20465
194: ok 20466
194: ok 20467
194: ok 20468
194: ok 20469
194: ok 20470
194: ok 20471
194: ok 20472
194: ok 20473
194: ok 20474
194: ok 20475
194: ok 20476
194: ok 20477
194: ok 20478
194: ok 20479
194: ok 20480
194: ok 20481
194: ok 20482
194: ok 20483
194: ok 20484
194: ok 20485
194: ok 20486
194: ok 20487
194: ok 20488
194: ok 20489
194: ok 20490
194: ok 20491
194: ok 20492
194: ok 20493
194: ok 20494
194: ok 20495
194: ok 20496
194: ok 20497
194: ok 20498
194: ok 20499
194: ok 20500
194: ok 20501
194: ok 20502
194: ok 20503
194: ok 20504
194: ok 20505
194: ok 20506
194: ok 20507
194: ok 20508
194: ok 20509
194: ok 20510
194: ok 20511
194: ok 20512
194: ok 20513
194: ok 20514
194: ok 20515
194: ok 20516
194: ok 20517
194: ok 20518
194: ok 20519
194: ok 20520
194: ok 20521
194: ok 20522
194: ok 20523
194: ok 20524
194: ok 20525
194: ok 20526
194: ok 20527
194: ok 20528
194: ok 20529
194: ok 20530
194: ok 20531
194: ok 20532
194: ok 20533
194: ok 20534
194: ok 20535
194: ok 20536
194: ok 20537
194: ok 20538
194: ok 20539
194: ok 20540
194: ok 20541
194: ok 20542
194: ok 20543
194: ok 20544
194: ok 20545
194: ok 20546
194: ok 20547
194: ok 20548
194: ok 20549
194: ok 20550
194: ok 20551
194: ok 20552
194: ok 20553
194: ok 20554
194: ok 20555
194: ok 20556
194: ok 20557
194: ok 20558
194: ok 20559
194: ok 20560
194: ok 20561
194: ok 20562
194: ok 20563
194: ok 20564
194: ok 20565
194: ok 20566
194: ok 20567
194: ok 20568
194: ok 20569
194: ok 20570
194: ok 20571
194: ok 20572
194: ok 20573
194: ok 20574
194: ok 20575
194: ok 20576
194: ok 20577
194: ok 20578
194: ok 20579
194: ok 20580
194: ok 20581
194: ok 20582
194: ok 20583
194: ok 20584
194: ok 20585
194: ok 20586
194: ok 20587
194: ok 20588
194: ok 20589
194: ok 20590
194: ok 20591
194: ok 20592
194: ok 20593
194: ok 20594
194: ok 20595
194: ok 20596
194: ok 20597
194: ok 20598
194: ok 20599
194: ok 20600
194: ok 20601
194: ok 20602
194: ok 20603
194: ok 20604
194: ok 20605
194: ok 20606
194: ok 20607
194: ok 20608
194: ok 20609
194: ok 20610
194: ok 20611
194: ok 20612
194: ok 20613
194: ok 20614
194: ok 20615
194: ok 20616
194: ok 20617
194: ok 20618
194: ok 20619
194: ok 20620
194: ok 20621
194: ok 20622
194: ok 20623
194: ok 20624
194: ok 20625
194: ok 20626
194: ok 20627
194: ok 20628
194: ok 20629
194: ok 20630
194: ok 20631
194: ok 20632
194: ok 20633
194: ok 20634
194: ok 20635
194: ok 20636
194: ok 20637
194: ok 20638
194: ok 20639
194: ok 20640
194: ok 20641
194: ok 20642
194: ok 20643
194: ok 20644
194: ok 20645
194: ok 20646
194: ok 20647
194: ok 20648
194: ok 20649
194: ok 20650
194: ok 20651
194: ok 20652
194: ok 20653
194: ok 20654
194: ok 20655
194: ok 20656
194: ok 20657
194: ok 20658
194: ok 20659
194: ok 20660
194: ok 20661
194: ok 20662
194: ok 20663
194: ok 20664
194: ok 20665
194: ok 20666
194: ok 20667
194: ok 20668
194: ok 20669
194: ok 20670
194: ok 20671
194: ok 20672
194: ok 20673
194: ok 20674
194: ok 20675
194: ok 20676
194: ok 20677
194: ok 20678
194: ok 20679
194: ok 20680
194: ok 20681
194: ok 20682
194: ok 20683
194: ok 20684
194: ok 20685
194: ok 20686
194: ok 20687
194: ok 20688
194: ok 20689
194: ok 20690
194: ok 20691
194: ok 20692
194: ok 20693
194: ok 20694
194: ok 20695
194: ok 20696
194: ok 20697
194: ok 20698
194: ok 20699
194: ok 20700
194: ok 20701
194: ok 20702
194: ok 20703
194: ok 20704
194: ok 20705
194: ok 20706
194: ok 20707
194: ok 20708
194: ok 20709
194: ok 20710
194: ok 20711
194: ok 20712
194: ok 20713
194: ok 20714
194: ok 20715
194: ok 20716
194: ok 20717
194: ok 20718
194: ok 20719
194: ok 20720
194: ok 20721
194: ok 20722
194: ok 20723
194: ok 20724
194: ok 20725
194: ok 20726
194: ok 20727
194: ok 20728
194: ok 20729
194: ok 20730
194: ok 20731
194: ok 20732
194: ok 20733
194: ok 20734
194: ok 20735
194: ok 20736
194: ok 20737
194: ok 20738
194: ok 20739
194: ok 20740
194: ok 20741
194: ok 20742
194: ok 20743
194: ok 20744
194: ok 20745
194: ok 20746
194: ok 20747
194: ok 20748
194: ok 20749
194: ok 20750
194: ok 20751
194: ok 20752
194: ok 20753
194: ok 20754
194: ok 20755
194: ok 20756
194: ok 20757
194: ok 20758
194: ok 20759
194: ok 20760
194: ok 20761
194: ok 20762
194: ok 20763
194: ok 20764
194: ok 20765
194: ok 20766
194: ok 20767
194: ok 20768
194: ok 20769
194: ok 20770
194: ok 20771
194: ok 20772
194: ok 20773
194: ok 20774
194: ok 20775
194: ok 20776
194: ok 20777
194: ok 20778
194: ok 20779
194: ok 20780
194: ok 20781
194: ok 20782
194: ok 20783
194: ok 20784
194: ok 20785
194: ok 20786
194: ok 20787
194: ok 20788
194: ok 20789
194: ok 20790
194: ok 20791
194: ok 20792
194: ok 20793
194: ok 20794
194: ok 20795
194: ok 20796
194: ok 20797
194: ok 20798
194: ok 20799
194: ok 20800
194: ok 20801
194: ok 20802
194: ok 20803
194: ok 20804
194: ok 20805
194: ok 20806
194: ok 20807
194: ok 20808
194: ok 20809
194: ok 20810
194: ok 20811
194: ok 20812
194: ok 20813
194: ok 20814
194: ok 20815
194: ok 20816
194: ok 20817
194: ok 20818
194: ok 20819
194: ok 20820
194: ok 20821
194: ok 20822
194: ok 20823
194: ok 20824
194: ok 20825
194: ok 20826
194: ok 20827
194: ok 20828
194: ok 20829
194: ok 20830
194: ok 20831
194: ok 20832
194: ok 20833
194: ok 20834
194: ok 20835
194: ok 20836
194: ok 20837
194: ok 20838
194: ok 20839
194: ok 20840
194: ok 20841
194: ok 20842
194: ok 20843
194: ok 20844
194: ok 20845
194: ok 20846
194: ok 20847
194: ok 20848
194: ok 20849
194: ok 20850
194: ok 20851
194: ok 20852
194: ok 20853
194: ok 20854
194: ok 20855
194: ok 20856
194: ok 20857
194: ok 20858
194: ok 20859
194: ok 20860
194: ok 20861
194: ok 20862
194: ok 20863
194: ok 20864
194: ok 20865
194: ok 20866
194: ok 20867
194: ok 20868
194: ok 20869
194: ok 20870
194: ok 20871
194: ok 20872
194: ok 20873
194: ok 20874
194: ok 20875
194: ok 20876
194: ok 20877
194: ok 20878
194: ok 20879
194: ok 20880
194: ok 20881
194: ok 20882
194: ok 20883
194: ok 20884
194: ok 20885
194: ok 20886
194: ok 20887
194: ok 20888
194: ok 20889
194: ok 20890
194: ok 20891
194: ok 20892
194: ok 20893
194: ok 20894
194: ok 20895
194: ok 20896
194: ok 20897
194: ok 20898
194: ok 20899
194: ok 20900
194: ok 20901
194: ok 20902
194: ok 20903
194: ok 20904
194: ok 20905
194: ok 20906
194: ok 20907
194: ok 20908
194: ok 20909
194: ok 20910
194: ok 20911
194: ok 20912
194: ok 20913
194: ok 20914
194: ok 20915
194: ok 20916
194: ok 20917
194: ok 20918
194: ok 20919
194: ok 20920
194: ok 20921
194: ok 20922
194: ok 20923
194: ok 20924
194: ok 20925
194: ok 20926
194: ok 20927
194: ok 20928
194: ok 20929
194: ok 20930
194: ok 20931
194: ok 20932
194: ok 20933
194: ok 20934
194: ok 20935
194: ok 20936
194: ok 20937
194: ok 20938
194: ok 20939
194: ok 20940
194: ok 20941
194: ok 20942
194: ok 20943
194: ok 20944
194: ok 20945
194: ok 20946
194: ok 20947
194: ok 20948
194: ok 20949
194: ok 20950
194: ok 20951
194: ok 20952
194: ok 20953
194: ok 20954
194: ok 20955
194: ok 20956
194: ok 20957
194: ok 20958
194: ok 20959
194: ok 20960
194: ok 20961
194: ok 20962
194: ok 20963
194: ok 20964
194: ok 20965
194: ok 20966
194: ok 20967
194: ok 20968
194: ok 20969
194: ok 20970
194: ok 20971
194: ok 20972
194: ok 20973
194: ok 20974
194: ok 20975
194: ok 20976
194: ok 20977
194: ok 20978
194: ok 20979
194: ok 20980
194: ok 20981
194: ok 20982
194: ok 20983
194: ok 20984
194: ok 20985
194: ok 20986
194: ok 20987
194: ok 20988
194: ok 20989
194: ok 20990
194: ok 20991
194: ok 20992
194: ok 20993
194: ok 20994
194: ok 20995
194: ok 20996
194: ok 20997
194: ok 20998
194: ok 20999
194: ok 21000
194: ok 21001
194: ok 21002
194: ok 21003
194: ok 21004
194: ok 21005
194: ok 21006
194: ok 21007
194: ok 21008
194: ok 21009
194: ok 21010
194: ok 21011
194: ok 21012
194: ok 21013
194: ok 21014
194: ok 21015
194: ok 21016
194: ok 21017
194: ok 21018
194: ok 21019
194: ok 21020
194: ok 21021
194: ok 21022
194: ok 21023
194: ok 21024
194: ok 21025
194: ok 21026
194: ok 21027
194: ok 21028
194: ok 21029
194: ok 21030
194: ok 21031
194: ok 21032
194: ok 21033
194: ok 21034
194: ok 21035
194: ok 21036
194: ok 21037
194: ok 21038
194: ok 21039
194: ok 21040
194: ok 21041
194: ok 21042
194: ok 21043
194: ok 21044
194: ok 21045
194: ok 21046
194: ok 21047
194: ok 21048
194: ok 21049
194: ok 21050
194: ok 21051
194: ok 21052
194: ok 21053
194: ok 21054
194: ok 21055
194: ok 21056
194: ok 21057
194: ok 21058
194: ok 21059
194: ok 21060
194: ok 21061
194: ok 21062
194: ok 21063
194: ok 21064
194: ok 21065
194: ok 21066
194: ok 21067
194: ok 21068
194: ok 21069
194: ok 21070
194: ok 21071
194: ok 21072
194: ok 21073
194: ok 21074
194: ok 21075
194: ok 21076
194: ok 21077
194: ok 21078
194: ok 21079
194: ok 21080
194: ok 21081
194: ok 21082
194: ok 21083
194: ok 21084
194: ok 21085
194: ok 21086
194: ok 21087
194: ok 21088
194: ok 21089
194: ok 21090
194: ok 21091
194: ok 21092
194: ok 21093
194: ok 21094
194: ok 21095
194: ok 21096
194: ok 21097
194: ok 21098
194: ok 21099
194: ok 21100
194: ok 21101
194: ok 21102
194: ok 21103
194: ok 21104
194: ok 21105
194: ok 21106
194: ok 21107
194: ok 21108
194: ok 21109
194: ok 21110
194: ok 21111
194: ok 21112
194: ok 21113
194: ok 21114
194: ok 21115
194: ok 21116
194: ok 21117
194: ok 21118
194: ok 21119
194: ok 21120
194: ok 21121
194: ok 21122
194: ok 21123
194: ok 21124
194: ok 21125
194: ok 21126
194: ok 21127
194: ok 21128
194: ok 21129
194: ok 21130
194: ok 21131
194: ok 21132
194: ok 21133
194: ok 21134
194: ok 21135
194: ok 21136
194: ok 21137
194: ok 21138
194: ok 21139
194: ok 21140
194: ok 21141
194: ok 21142
194: ok 21143
194: ok 21144
194: ok 21145
194: ok 21146
194: ok 21147
194: ok 21148
194: ok 21149
194: ok 21150
194: ok 21151
194: ok 21152
194: ok 21153
194: ok 21154
194: ok 21155
194: ok 21156
194: ok 21157
194: ok 21158
194: ok 21159
194: ok 21160
194: ok 21161
194: ok 21162
194: ok 21163
194: ok 21164
194: ok 21165
194: ok 21166
194: ok 21167
194: ok 21168
194: ok 21169
194: ok 21170
194: ok 21171
194: ok 21172
194: ok 21173
194: ok 21174
194: ok 21175
194: ok 21176
194: ok 21177
194: ok 21178
194: ok 21179
194: ok 21180
194: ok 21181
194: ok 21182
194: ok 21183
194: ok 21184
194: ok 21185
194: ok 21186
194: ok 21187
194: ok 21188
194: ok 21189
194: ok 21190
194: ok 21191
194: ok 21192
194: ok 21193
194: ok 21194
194: ok 21195
194: ok 21196
194: ok 21197
194: ok 21198
194: ok 21199
194: ok 21200
194: ok 21201
194: ok 21202
194: ok 21203
194: ok 21204
194: ok 21205
194: ok 21206
194: ok 21207
194: ok 21208
194: ok 21209
194: ok 21210
194: ok 21211
194: ok 21212
194: ok 21213
194: ok 21214
194: ok 21215
194: ok 21216
194: ok 21217
194: ok 21218
194: ok 21219
194: ok 21220
194: ok 21221
194: ok 21222
194: ok 21223
194: ok 21224
194: ok 21225
194: ok 21226
194: ok 21227
194: ok 21228
194: ok 21229
194: ok 21230
194: ok 21231
194: ok 21232
194: ok 21233
194: ok 21234
194: ok 21235
194: ok 21236
194: ok 21237
194: ok 21238
194: ok 21239
194: ok 21240
194: ok 21241
194: ok 21242
194: ok 21243
194: ok 21244
194: ok 21245
194: ok 21246
194: ok 21247
194: ok 21248
194: ok 21249
194: ok 21250
194: ok 21251
194: ok 21252
194: ok 21253
194: ok 21254
194: ok 21255
194: ok 21256
194: ok 21257
194: ok 21258
194: ok 21259
194: ok 21260
194: ok 21261
194: ok 21262
194: ok 21263
194: ok 21264
194: ok 21265
194: ok 21266
194: ok 21267
194: ok 21268
194: ok 21269
194: ok 21270
194: ok 21271
194: ok 21272
194: ok 21273
194: ok 21274
194: ok 21275
194: ok 21276
194: ok 21277
194: ok 21278
194: ok 21279
194: ok 21280
194: ok 21281
194: ok 21282
194: ok 21283
194: ok 21284
194: ok 21285
194: ok 21286
194: ok 21287
194: ok 21288
194: ok 21289
194: ok 21290
194: ok 21291
194: ok 21292
194: ok 21293
194: ok 21294
194: ok 21295
194: ok 21296
194: ok 21297
194: ok 21298
194: ok 21299
194: ok 21300
194: ok 21301
194: ok 21302
194: ok 21303
194: ok 21304
194: ok 21305
194: ok 21306
194: ok 21307
194: ok 21308
194: ok 21309
194: ok 21310
194: ok 21311
194: ok 21312
194: ok 21313
194: ok 21314
194: ok 21315
194: ok 21316
194: ok 21317
194: ok 21318
194: ok 21319
194: ok 21320
194: ok 21321
194: ok 21322
194: ok 21323
194: ok 21324
194: ok 21325
194: ok 21326
194: ok 21327
194: ok 21328
194: ok 21329
194: ok 21330
194: ok 21331
194: ok 21332
194: ok 21333
194: ok 21334
194: ok 21335
194: ok 21336
194: ok 21337
194: ok 21338
194: ok 21339
194: ok 21340
194: ok 21341
194: ok 21342
194: ok 21343
194: ok 21344
194: ok 21345
194: ok 21346
194: ok 21347
194: ok 21348
194: ok 21349
194: ok 21350
194: ok 21351
194: ok 21352
194: ok 21353
194: ok 21354
194: ok 21355
194: ok 21356
194: ok 21357
194: ok 21358
194: ok 21359
194: ok 21360
194: ok 21361
194: ok 21362
194: ok 21363
194: ok 21364
194: ok 21365
194: ok 21366
194: ok 21367
194: ok 21368
194: ok 21369
194: ok 21370
194: ok 21371
194: ok 21372
194: ok 21373
194: ok 21374
194: ok 21375
194: ok 21376
194: ok 21377
194: ok 21378
194: ok 21379
194: ok 21380
194: ok 21381
194: ok 21382
194: ok 21383
194: ok 21384
194: ok 21385
194: ok 21386
194: ok 21387
194: ok 21388
194: ok 21389
194: ok 21390
194: ok 21391
194: ok 21392
194: ok 21393
194: ok 21394
194: ok 21395
194: ok 21396
194: ok 21397
194: ok 21398
194: ok 21399
194: ok 21400
194: ok 21401
194: ok 21402
194: ok 21403
194: ok 21404
194: ok 21405
194: ok 21406
194: ok 21407
194: ok 21408
194: ok 21409
194: ok 21410
194: ok 21411
194: ok 21412
194: ok 21413
194: ok 21414
194: ok 21415
194: ok 21416
194: ok 21417
194: ok 21418
194: ok 21419
194: ok 21420
194: ok 21421
194: ok 21422
194: ok 21423
194: ok 21424
194: ok 21425
194: ok 21426
194: ok 21427
194: ok 21428
194: ok 21429
194: ok 21430
194: ok 21431
194: ok 21432
194: ok 21433
194: ok 21434
194: ok 21435
194: ok 21436
194: ok 21437
194: ok 21438
194: ok 21439
194: ok 21440
194: ok 21441
194: ok 21442
194: ok 21443
194: ok 21444
194: ok 21445
194: ok 21446
194: ok 21447
194: ok 21448
194: ok 21449
194: ok 21450
194: ok 21451
194: ok 21452
194: ok 21453
194: ok 21454
194: ok 21455
194: ok 21456
194: ok 21457
194: ok 21458
194: ok 21459
194: ok 21460
194: ok 21461
194: ok 21462
194: ok 21463
194: ok 21464
194: ok 21465
194: ok 21466
194: ok 21467
194: ok 21468
194: ok 21469
194: ok 21470
194: ok 21471
194: ok 21472
194: ok 21473
194: ok 21474
194: ok 21475
194: ok 21476
194: ok 21477
194: ok 21478
194: ok 21479
194: ok 21480
194: ok 21481
194: ok 21482
194: ok 21483
194: ok 21484
194: ok 21485
194: ok 21486
194: ok 21487
194: ok 21488
194: ok 21489
194: ok 21490
194: ok 21491
194: ok 21492
194: ok 21493
194: ok 21494
194: ok 21495
194: ok 21496
194: ok 21497
194: ok 21498
194: ok 21499
194: ok 21500
194: ok 21501
194: ok 21502
194: ok 21503
194: ok 21504
194: ok 21505
194: ok 21506
194: ok 21507
194: ok 21508
194: ok 21509
194: ok 21510
194: ok 21511
194: ok 21512
194: ok 21513
194: ok 21514
194: ok 21515
194: ok 21516
194: ok 21517
194: ok 21518
194: ok 21519
194: ok 21520
194: ok 21521
194: ok 21522
194: ok 21523
194: ok 21524
194: ok 21525
194: ok 21526
194: ok 21527
194: ok 21528
194: ok 21529
194: ok 21530
194: ok 21531
194: ok 21532
194: ok 21533
194: ok 21534
194: ok 21535
194: ok 21536
194: ok 21537
194: ok 21538
194: ok 21539
194: ok 21540
194: ok 21541
194: ok 21542
194: ok 21543
194: ok 21544
194: ok 21545
194: ok 21546
194: ok 21547
194: ok 21548
194: ok 21549
194: ok 21550
194: ok 21551
194: ok 21552
194: ok 21553
194: ok 21554
194: ok 21555
194: ok 21556
194: ok 21557
194: ok 21558
194: ok 21559
194: ok 21560
194: ok 21561
194: ok 21562
194: ok 21563
194: ok 21564
194: ok 21565
194: ok 21566
194: ok 21567
194: ok 21568
194: ok 21569
194: ok 21570
194: ok 21571
194: ok 21572
194: ok 21573
194: ok 21574
194: ok 21575
194: ok 21576
194: ok 21577
194: ok 21578
194: ok 21579
194: ok 21580
194: ok 21581
194: ok 21582
194: ok 21583
194: ok 21584
194: ok 21585
194: ok 21586
194: ok 21587
194: ok 21588
194: ok 21589
194: ok 21590
194: ok 21591
194: ok 21592
194: ok 21593
194: ok 21594
194: ok 21595
194: ok 21596
194: ok 21597
194: ok 21598
194: ok 21599
194: ok 21600
194: ok 21601
194: ok 21602
194: ok 21603
194: ok 21604
194: ok 21605
194: ok 21606
194: ok 21607
194: ok 21608
194: ok 21609
194: ok 21610
194: ok 21611
194: ok 21612
194: ok 21613
194: ok 21614
194: ok 21615
194: ok 21616
194: ok 21617
194: ok 21618
194: ok 21619
194: ok 21620
194: ok 21621
194: ok 21622
194: ok 21623
194: ok 21624
194: ok 21625
194: ok 21626
194: ok 21627
194: ok 21628
194: ok 21629
194: ok 21630
194: ok 21631
194: ok 21632
194: ok 21633
194: ok 21634
194: ok 21635
194: ok 21636
194: ok 21637
194: ok 21638
194: ok 21639
194: ok 21640
194: ok 21641
194: ok 21642
194: ok 21643
194: ok 21644
194: ok 21645
194: ok 21646
194: ok 21647
194: ok 21648
194: ok 21649
194: ok 21650
194: ok 21651
194: ok 21652
194: ok 21653
194: ok 21654
194: ok 21655
194: ok 21656
194: ok 21657
194: ok 21658
194: ok 21659
194: ok 21660
194: ok 21661
194: ok 21662
194: ok 21663
194: ok 21664
194: ok 21665
194: ok 21666
194: ok 21667
194: ok 21668
194: ok 21669
194: ok 21670
194: ok 21671
194: ok 21672
194: ok 21673
194: ok 21674
194: ok 21675
194: ok 21676
194: ok 21677
194: ok 21678
194: ok 21679
194: ok 21680
194: ok 21681
194: ok 21682
194: ok 21683
194: ok 21684
194: ok 21685
194: ok 21686
194: ok 21687
194: ok 21688
194: ok 21689
194: ok 21690
194: ok 21691
194: ok 21692
194: ok 21693
194: ok 21694
194: ok 21695
194: ok 21696
194: ok 21697
194: ok 21698
194: ok 21699
194: ok 21700
194: ok 21701
194: ok 21702
194: ok 21703
194: ok 21704
194: ok 21705
194: ok 21706
194: ok 21707
194: ok 21708
194: ok 21709
194: ok 21710
194: ok 21711
194: ok 21712
194: ok 21713
194: ok 21714
194: ok 21715
194: ok 21716
194: ok 21717
194: ok 21718
194: ok 21719
194: ok 21720
194: ok 21721
194: ok 21722
194: ok 21723
194: ok 21724
194: ok 21725
194: ok 21726
194: ok 21727
194: ok 21728
194: ok 21729
194: ok 21730
194: ok 21731
194: ok 21732
194: ok 21733
194: ok 21734
194: ok 21735
194: ok 21736
194: ok 21737
194: ok 21738
194: ok 21739
194: ok 21740
194: ok 21741
194: ok 21742
194: ok 21743
194: ok 21744
194: ok 21745
194: ok 21746
194: ok 21747
194: ok 21748
194: ok 21749
194: ok 21750
194: ok 21751
194: ok 21752
194: ok 21753
194: ok 21754
194: ok 21755
194: ok 21756
194: ok 21757
194: ok 21758
194: ok 21759
194: ok 21760
194: ok 21761
194: ok 21762
194: ok 21763
194: ok 21764
194: ok 21765
194: ok 21766
194: ok 21767
194: ok 21768
194: ok 21769
194: ok 21770
194: ok 21771
194: ok 21772
194: ok 21773
194: ok 21774
194: ok 21775
194: ok 21776
194: ok 21777
194: ok 21778
194: ok 21779
194: ok 21780
194: ok 21781
194: ok 21782
194: ok 21783
194: ok 21784
194: ok 21785
194: ok 21786
194: ok 21787
194: ok 21788
194: ok 21789
194: ok 21790
194: ok 21791
194: ok 21792
194: ok 21793
194: ok 21794
194: ok 21795
194: ok 21796
194: ok 21797
194: ok 21798
194: ok 21799
194: ok 21800
194: ok 21801
194: ok 21802
194: ok 21803
194: ok 21804
194: ok 21805
194: ok 21806
194: ok 21807
194: ok 21808
194: ok 21809
194: ok 21810
194: ok 21811
194: ok 21812
194: ok 21813
194: ok 21814
194: ok 21815
194: ok 21816
194: ok 21817
194: ok 21818
194: ok 21819
194: ok 21820
194: ok 21821
194: ok 21822
194: ok 21823
194: ok 21824
194: ok 21825
194: ok 21826
194: ok 21827
194: ok 21828
194: ok 21829
194: ok 21830
194: ok 21831
194: ok 21832
194: ok 21833
194: ok 21834
194: ok 21835
194: ok 21836
194: ok 21837
194: ok 21838
194: ok 21839
194: ok 21840
194: ok 21841
194: ok 21842
194: ok 21843
194: ok 21844
194: ok 21845
194: ok 21846
194: ok 21847
194: ok 21848
194: ok 21849
194: ok 21850
194: ok 21851
194: ok 21852
194: ok 21853
194: ok 21854
194: ok 21855
194: ok 21856
194: ok 21857
194: ok 21858
194: ok 21859
194: ok 21860
194: ok 21861
194: ok 21862
194: ok 21863
194: ok 21864
194: ok 21865
194: ok 21866
194: ok 21867
194: ok 21868
194: ok 21869
194: ok 21870
194: ok 21871
194: ok 21872
194: ok 21873
194: ok 21874
194: ok 21875
194: ok 21876
194: ok 21877
194: ok 21878
194: ok 21879
194: ok 21880
194: ok 21881
194: ok 21882
194: ok 21883
194: ok 21884
194: ok 21885
194: ok 21886
194: ok 21887
194: ok 21888
194: ok 21889
194: ok 21890
194: ok 21891
194: ok 21892
194: ok 21893
194: ok 21894
194: ok 21895
194: ok 21896
194: ok 21897
194: ok 21898
194: ok 21899
194: ok 21900
194: ok 21901
194: ok 21902
194: ok 21903
194: ok 21904
194: ok 21905
194: ok 21906
194: ok 21907
194: ok 21908
194: ok 21909
194: ok 21910
194: ok 21911
194: ok 21912
194: ok 21913
194: ok 21914
194: ok 21915
194: ok 21916
194: ok 21917
194: ok 21918
194: ok 21919
194: ok 21920
194: ok 21921
194: ok 21922
194: ok 21923
194: ok 21924
194: ok 21925
194: ok 21926
194: ok 21927
194: ok 21928
194: ok 21929
194: ok 21930
194: ok 21931
194: ok 21932
194: ok 21933
194: ok 21934
194: ok 21935
194: ok 21936
194: ok 21937
194: ok 21938
194: ok 21939
194: ok 21940
194: ok 21941
194: ok 21942
194: ok 21943
194: ok 21944
194: ok 21945
194: ok 21946
194: ok 21947
194: ok 21948
194: ok 21949
194: ok 21950
194: ok 21951
194: ok 21952
194: ok 21953
194: ok 21954
194: ok 21955
194: ok 21956
194: ok 21957
194: ok 21958
194: ok 21959
194: ok 21960
194: ok 21961
194: ok 21962
194: ok 21963
194: ok 21964
194: ok 21965
194: ok 21966
194: ok 21967
194: ok 21968
194: ok 21969
194: ok 21970
194: ok 21971
194: ok 21972
194: ok 21973
194: ok 21974
194: ok 21975
194: ok 21976
194: ok 21977
194: ok 21978
194: ok 21979
194: ok 21980
194: ok 21981
194: ok 21982
194: ok 21983
194: ok 21984
194: ok 21985
194: ok 21986
194: ok 21987
194: ok 21988
194: ok 21989
194: ok 21990
194: ok 21991
194: ok 21992
194: ok 21993
194: ok 21994
194: ok 21995
194: ok 21996
194: ok 21997
194: ok 21998
194: ok 21999
194: ok 22000
194: ok 22001
194: ok 22002
194: ok 22003
194: ok 22004
194: ok 22005
194: ok 22006
194: ok 22007
194: ok 22008
194: ok 22009
194: ok 22010
194: ok 22011
194: ok 22012
194: ok 22013
194: ok 22014
194: ok 22015
194: ok 22016
194: ok 22017
194: ok 22018
194: ok 22019
194: ok 22020
194: ok 22021
194: ok 22022
194: ok 22023
194: ok 22024
194: ok 22025
194: ok 22026
194: ok 22027
194: ok 22028
194: ok 22029
194: ok 22030
194: ok 22031
194: ok 22032
194: ok 22033
194: ok 22034
194: ok 22035
194: ok 22036
194: ok 22037
194: ok 22038
194: ok 22039
194: ok 22040
194: ok 22041
194: ok 22042
194: ok 22043
194: ok 22044
194: ok 22045
194: ok 22046
194: ok 22047
194: ok 22048
194: ok 22049
194: ok 22050
194: ok 22051
194: ok 22052
194: ok 22053
194: ok 22054
194: ok 22055
194: ok 22056
194: ok 22057
194: ok 22058
194: ok 22059
194: ok 22060
194: ok 22061
194: ok 22062
194: ok 22063
194: ok 22064
194: ok 22065
194: ok 22066
194: ok 22067
194: ok 22068
194: ok 22069
194: ok 22070
194: ok 22071
194: ok 22072
194: ok 22073
194: ok 22074
194: ok 22075
194: ok 22076
194: ok 22077
194: ok 22078
194: ok 22079
194: ok 22080
194: ok 22081
194: ok 22082
194: ok 22083
194: ok 22084
194: ok 22085
194: ok 22086
194: ok 22087
194: ok 22088
194: ok 22089
194: ok 22090
194: ok 22091
194: ok 22092
194: ok 22093
194: ok 22094
194: ok 22095
194: ok 22096
194: ok 22097
194: ok 22098
194: ok 22099
194: ok 22100
194: ok 22101
194: ok 22102
194: ok 22103
194: ok 22104
194: ok 22105
194: ok 22106
194: ok 22107
194: ok 22108
194: ok 22109
194: ok 22110
194: ok 22111
194: ok 22112
194: ok 22113
194: ok 22114
194: ok 22115
194: ok 22116
194: ok 22117
194: ok 22118
194: ok 22119
194: ok 22120
194: ok 22121
194: ok 22122
194: ok 22123
194: ok 22124
194: ok 22125
194: ok 22126
194: ok 22127
194: ok 22128
194: ok 22129
194: ok 22130
194: ok 22131
194: ok 22132
194: ok 22133
194: ok 22134
194: ok 22135
194: ok 22136
194: ok 22137
194: ok 22138
194: ok 22139
194: ok 22140
194: ok 22141
194: ok 22142
194: ok 22143
194: ok 22144
194: ok 22145
194: ok 22146
194: ok 22147
194: ok 22148
194: ok 22149
194: ok 22150
194: ok 22151
194: ok 22152
194: ok 22153
194: ok 22154
194: ok 22155
194: ok 22156
194: ok 22157
194: ok 22158
194: ok 22159
194: ok 22160
194: ok 22161
194: ok 22162
194: ok 22163
194: ok 22164
194: ok 22165
194: ok 22166
194: ok 22167
194: ok 22168
194: ok 22169
194: ok 22170
194: ok 22171
194: ok 22172
194: ok 22173
194: ok 22174
194: ok 22175
194: ok 22176
194: ok 22177
194: ok 22178
194: ok 22179
194: ok 22180
194: ok 22181
194: ok 22182
194: ok 22183
194: ok 22184
194: ok 22185
194: ok 22186
194: ok 22187
194: ok 22188
194: ok 22189
194: ok 22190
194: ok 22191
194: ok 22192
194: ok 22193
194: ok 22194
194: ok 22195
194: ok 22196
194: ok 22197
194: ok 22198
194: ok 22199
194: ok 22200
194: ok 22201
194: ok 22202
194: ok 22203
194: ok 22204
194: ok 22205
194: ok 22206
194: ok 22207
194: ok 22208
194: ok 22209
194: ok 22210
194: ok 22211
194: ok 22212
194: ok 22213
194: ok 22214
194: ok 22215
194: ok 22216
194: ok 22217
194: ok 22218
194: ok 22219
194: ok 22220
194: ok 22221
194: ok 22222
194: ok 22223
194: ok 22224
194: ok 22225
194: ok 22226
194: ok 22227
194: ok 22228
194: ok 22229
194: ok 22230
194: ok 22231
194: ok 22232
194: ok 22233
194: ok 22234
194: ok 22235
194: ok 22236
194: ok 22237
194: ok 22238
194: ok 22239
194: ok 22240
194: ok 22241
194: ok 22242
194: ok 22243
194: ok 22244
194: ok 22245
194: ok 22246
194: ok 22247
194: ok 22248
194: ok 22249
194: ok 22250
194: ok 22251
194: ok 22252
194: ok 22253
194: ok 22254
194: ok 22255
194: ok 22256
194: ok 22257
194: ok 22258
194: ok 22259
194: ok 22260
194: ok 22261
194: ok 22262
194: ok 22263
194: ok 22264
194: ok 22265
194: ok 22266
194: ok 22267
194: ok 22268
194: ok 22269
194: ok 22270
194: ok 22271
194: ok 22272
194: ok 22273
194: ok 22274
194: ok 22275
194: ok 22276
194: ok 22277
194: ok 22278
194: ok 22279
194: ok 22280
194: ok 22281
194: ok 22282
194: ok 22283
194: ok 22284
194: ok 22285
194: ok 22286
194: ok 22287
194: ok 22288
194: ok 22289
194: ok 22290
194: ok 22291
194: ok 22292
194: ok 22293
194: ok 22294
194: ok 22295
194: ok 22296
194: ok 22297
194: ok 22298
194: ok 22299
194: ok 22300
194: ok 22301
194: ok 22302
194: ok 22303
194: ok 22304
194: ok 22305
194: ok 22306
194: ok 22307
194: ok 22308
194: ok 22309
194: ok 22310
194: ok 22311
194: ok 22312
194: ok 22313
194: ok 22314
194: ok 22315
194: ok 22316
194: ok 22317
194: ok 22318
194: ok 22319
194: ok 22320
194: ok 22321
194: ok 22322
194: ok 22323
194: ok 22324
194: ok 22325
194: ok 22326
194: ok 22327
194: ok 22328
194: ok 22329
194: ok 22330
194: ok 22331
194: ok 22332
194: ok 22333
194: ok 22334
194: ok 22335
194: ok 22336
194: ok 22337
194: ok 22338
194: ok 22339
194: ok 22340
194: ok 22341
194: ok 22342
194: ok 22343
194: ok 22344
194: ok 22345
194: ok 22346
194: ok 22347
194: ok 22348
194: ok 22349
194: ok 22350
194: ok 22351
194: ok 22352
194: ok 22353
194: ok 22354
194: ok 22355
194: ok 22356
194: ok 22357
194: ok 22358
194: ok 22359
194: ok 22360
194: ok 22361
194: ok 22362
194: ok 22363
194: ok 22364
194: ok 22365
194: ok 22366
194: ok 22367
194: ok 22368
194: ok 22369
194: ok 22370
194: ok 22371
194: ok 22372
194: ok 22373
194: ok 22374
194: ok 22375
194: ok 22376
194: ok 22377
194: ok 22378
194: ok 22379
194: ok 22380
194: ok 22381
194: ok 22382
194: ok 22383
194: ok 22384
194: ok 22385
194: ok 22386
194: ok 22387
194: ok 22388
194: ok 22389
194: ok 22390
194: ok 22391
194: ok 22392
194: ok 22393
194: ok 22394
194: ok 22395
194: ok 22396
194: ok 22397
194: ok 22398
194: ok 22399
194: ok 22400
194: ok 22401
194: ok 22402
194: ok 22403
194: ok 22404
194: ok 22405
194: ok 22406
194: ok 22407
194: ok 22408
194: ok 22409
194: ok 22410
194: ok 22411
194: ok 22412
194: ok 22413
194: ok 22414
194: ok 22415
194: ok 22416
194: ok 22417
194: ok 22418
194: ok 22419
194: ok 22420
194: ok 22421
194: ok 22422
194: ok 22423
194: ok 22424
194: ok 22425
194: ok 22426
194: ok 22427
194: ok 22428
194: ok 22429
194: ok 22430
194: ok 22431
194: ok 22432
194: ok 22433
194: ok 22434
194: ok 22435
194: ok 22436
194: ok 22437
194: ok 22438
194: ok 22439
194: ok 22440
194: ok 22441
194: ok 22442
194: ok 22443
194: ok 22444
194: ok 22445
194: ok 22446
194: ok 22447
194: ok 22448
194: ok 22449
194: ok 22450
194: ok 22451
194: ok 22452
194: ok 22453
194: ok 22454
194: ok 22455
194: ok 22456
194: ok 22457
194: ok 22458
194: ok 22459
194: ok 22460
194: ok 22461
194: ok 22462
194: ok 22463
194: ok 22464
194: ok 22465
194: ok 22466
194: ok 22467
194: ok 22468
194: ok 22469
194: ok 22470
194: ok 22471
194: ok 22472
194: ok 22473
194: ok 22474
194: ok 22475
194: ok 22476
194: ok 22477
194: ok 22478
194: ok 22479
194: ok 22480
194: ok 22481
194: ok 22482
194: ok 22483
194: ok 22484
194: ok 22485
194: ok 22486
194: ok 22487
194: ok 22488
194: ok 22489
194: ok 22490
194: ok 22491
194: ok 22492
194: ok 22493
194: ok 22494
194: ok 22495
194: ok 22496
194: ok 22497
194: ok 22498
194: ok 22499
194: ok 22500
194: ok 22501
194: ok 22502
194: ok 22503
194: ok 22504
194: ok 22505
194: ok 22506
194: ok 22507
194: ok 22508
194: ok 22509
194: ok 22510
194: ok 22511
194: ok 22512
194: ok 22513
194: ok 22514
194: ok 22515
194: ok 22516
194: ok 22517
194: ok 22518
194: ok 22519
194: ok 22520
194: ok 22521
194: ok 22522
194: ok 22523
194: ok 22524
194: ok 22525
194: ok 22526
194: ok 22527
194: ok 22528
194: ok 22529
194: ok 22530
194: ok 22531
194: ok 22532
194: ok 22533
194: ok 22534
194: ok 22535
194: ok 22536
194: ok 22537
194: ok 22538
194: ok 22539
194: ok 22540
194: ok 22541
194: ok 22542
194: ok 22543
194: ok 22544
194: ok 22545
194: ok 22546
194: ok 22547
194: ok 22548
194: ok 22549
194: ok 22550
194: ok 22551
194: ok 22552
194: ok 22553
194: ok 22554
194: ok 22555
194: ok 22556
194: ok 22557
194: ok 22558
194: ok 22559
194: ok 22560
194: ok 22561
194: ok 22562
194: ok 22563
194: ok 22564
194: ok 22565
194: ok 22566
194: ok 22567
194: ok 22568
194: ok 22569
194: ok 22570
194: ok 22571
194: ok 22572
194: ok 22573
194: ok 22574
194: ok 22575
194: ok 22576
194: ok 22577
194: ok 22578
194: ok 22579
194: ok 22580
194: ok 22581
194: ok 22582
194: ok 22583
194: ok 22584
194: ok 22585
194: ok 22586
194: ok 22587
194: ok 22588
194: ok 22589
194: ok 22590
194: ok 22591
194: ok 22592
194: ok 22593
194: ok 22594
194: ok 22595
194: ok 22596
194: ok 22597
194: ok 22598
194: ok 22599
194: ok 22600
194: ok 22601
194: ok 22602
194: ok 22603
194: ok 22604
194: ok 22605
194: ok 22606
194: ok 22607
194: ok 22608
194: ok 22609
194: ok 22610
194: ok 22611
194: ok 22612
194: ok 22613
194: ok 22614
194: ok 22615
194: ok 22616
194: ok 22617
194: ok 22618
194: ok 22619
194: ok 22620
194: ok 22621
194: ok 22622
194: ok 22623
194: ok 22624
194: ok 22625
194: ok 22626
194: ok 22627
194: ok 22628
194: ok 22629
194: ok 22630
194: ok 22631
194: ok 22632
194: ok 22633
194: ok 22634
194: ok 22635
194: ok 22636
194: ok 22637
194: ok 22638
194: ok 22639
194: ok 22640
194: ok 22641
194: ok 22642
194: ok 22643
194: ok 22644
194: ok 22645
194: ok 22646
194: ok 22647
194: ok 22648
194: ok 22649
194: ok 22650
194: ok 22651
194: ok 22652
194: ok 22653
194: ok 22654
194: ok 22655
194: ok 22656
194: ok 22657
194: ok 22658
194: ok 22659
194: ok 22660
194: ok 22661
194: ok 22662
194: ok 22663
194: ok 22664
194: ok 22665
194: ok 22666
194: ok 22667
194: ok 22668
194: ok 22669
194: ok 22670
194: ok 22671
194: ok 22672
194: ok 22673
194: ok 22674
194: ok 22675
194: ok 22676
194: ok 22677
194: ok 22678
194: ok 22679
194: ok 22680
194: ok 22681
194: ok 22682
194: ok 22683
194: ok 22684
194: ok 22685
194: ok 22686
194: ok 22687
194: ok 22688
194: ok 22689
194: ok 22690
194: ok 22691
194: ok 22692
194: ok 22693
194: ok 22694
194: ok 22695
194: ok 22696
194: ok 22697
194: ok 22698
194: ok 22699
194: ok 22700
194: ok 22701
194: ok 22702
194: ok 22703
194: ok 22704
194: ok 22705
194: ok 22706
194: ok 22707
194: ok 22708
194: ok 22709
194: ok 22710
194: ok 22711
194: ok 22712
194: ok 22713
194: ok 22714
194: ok 22715
194: ok 22716
194: ok 22717
194: ok 22718
194: ok 22719
194: ok 22720
194: ok 22721
194: ok 22722
194: ok 22723
194: ok 22724
194: ok 22725
194: ok 22726
194: ok 22727
194: ok 22728
194: ok 22729
194: ok 22730
194: ok 22731
194: ok 22732
194: ok 22733
194: ok 22734
194: ok 22735
194: ok 22736
194: ok 22737
194: ok 22738
194: ok 22739
194: ok 22740
194: ok 22741
194: ok 22742
194: ok 22743
194: ok 22744
194: ok 22745
194: ok 22746
194: ok 22747
194: ok 22748
194: ok 22749
194: ok 22750
194: ok 22751
194: ok 22752
194: ok 22753
194: ok 22754
194: ok 22755
194: ok 22756
194: ok 22757
194: ok 22758
194: ok 22759
194: ok 22760
194: ok 22761
194: ok 22762
194: ok 22763
194: ok 22764
194: ok 22765
194: ok 22766
194: ok 22767
194: ok 22768
194: ok 22769
194: ok 22770
194: ok 22771
194: ok 22772
194: ok 22773
194: ok 22774
194: ok 22775
194: ok 22776
194: ok 22777
194: ok 22778
194: ok 22779
194: ok 22780
194: ok 22781
194: ok 22782
194: ok 22783
194: ok 22784
194: ok 22785
194: ok 22786
194: ok 22787
194: ok 22788
194: ok 22789
194: ok 22790
194: ok 22791
194: ok 22792
194: ok 22793
194: ok 22794
194: ok 22795
194: ok 22796
194: ok 22797
194: ok 22798
194: ok 22799
194: ok 22800
194: ok 22801
194: ok 22802
194: ok 22803
194: ok 22804
194: ok 22805
194: ok 22806
194: ok 22807
194: ok 22808
194: ok 22809
194: ok 22810
194: ok 22811
194: ok 22812
194: ok 22813
194: ok 22814
194: ok 22815
194: ok 22816
194: ok 22817
194: ok 22818
194: ok 22819
194: ok 22820
194: ok 22821
194: ok 22822
194: ok 22823
194: ok 22824
194: ok 22825
194: ok 22826
194: ok 22827
194: ok 22828
194: ok 22829
194: ok 22830
194: ok 22831
194: ok 22832
194: ok 22833
194: ok 22834
194: ok 22835
194: ok 22836
194: ok 22837
194: ok 22838
194: ok 22839
194: ok 22840
194: ok 22841
194: ok 22842
194: ok 22843
194: ok 22844
194: ok 22845
194: ok 22846
194: ok 22847
194: ok 22848
194: ok 22849
194: ok 22850
194: ok 22851
194: ok 22852
194: ok 22853
194: ok 22854
194: ok 22855
194: ok 22856
194: ok 22857
194: ok 22858
194: ok 22859
194: ok 22860
194: ok 22861
194: ok 22862
194: ok 22863
194: ok 22864
194: ok 22865
194: ok 22866
194: ok 22867
194: ok 22868
194: ok 22869
194: ok 22870
194: ok 22871
194: ok 22872
194: ok 22873
194: ok 22874
194: ok 22875
194: ok 22876
194: ok 22877
194: ok 22878
194: ok 22879
194: ok 22880
194: ok 22881
194: ok 22882
194: ok 22883
194: ok 22884
194: ok 22885
194: ok 22886
194: ok 22887
194: ok 22888
194: ok 22889
194: ok 22890
194: ok 22891
194: ok 22892
194: ok 22893
194: ok 22894
194: ok 22895
194: ok 22896
194: ok 22897
194: ok 22898
194: ok 22899
194: ok 22900
194: ok 22901
194: ok 22902
194: ok 22903
194: ok 22904
194: ok 22905
194: ok 22906
194: ok 22907
194: ok 22908
194: ok 22909
194: ok 22910
194: ok 22911
194: ok 22912
194: ok 22913
194: ok 22914
194: ok 22915
194: ok 22916
194: ok 22917
194: ok 22918
194: ok 22919
194: ok 22920
194: ok 22921
194: ok 22922
194: ok 22923
194: ok 22924
194: ok 22925
194: ok 22926
194: ok 22927
194: ok 22928
194: ok 22929
194: ok 22930
194: ok 22931
194: ok 22932
194: ok 22933
194: ok 22934
194: ok 22935
194: ok 22936
194: ok 22937
194: ok 22938
194: ok 22939
194: ok 22940
194: ok 22941
194: ok 22942
194: ok 22943
194: ok 22944
194: ok 22945
194: ok 22946
194: ok 22947
194: ok 22948
194: ok 22949
194: ok 22950
194: ok 22951
194: ok 22952
194: ok 22953
194: ok 22954
194: ok 22955
194: ok 22956
194: ok 22957
194: ok 22958
194: ok 22959
194: ok 22960
194: ok 22961
194: ok 22962
194: ok 22963
194: ok 22964
194: ok 22965
194: ok 22966
194: ok 22967
194: ok 22968
194: ok 22969
194: ok 22970
194: ok 22971
194: ok 22972
194: ok 22973
194: ok 22974
194: ok 22975
194: ok 22976
194: ok 22977
194: ok 22978
194: ok 22979
194: ok 22980
194: ok 22981
194: ok 22982
194: ok 22983
194: ok 22984
194: ok 22985
194: ok 22986
194: ok 22987
194: ok 22988
194: ok 22989
194: ok 22990
194: ok 22991
194: ok 22992
194: ok 22993
194: ok 22994
194: ok 22995
194: ok 22996
194: ok 22997
194: ok 22998
194: ok 22999
194: ok 23000
194: ok 23001
194: ok 23002
194: ok 23003
194: ok 23004
194: ok 23005
194: ok 23006
194: ok 23007
194: ok 23008
194: ok 23009
194: ok 23010
194: ok 23011
194: ok 23012
194: ok 23013
194: ok 23014
194: ok 23015
194: ok 23016
194: ok 23017
194: ok 23018
194: ok 23019
194: ok 23020
194: ok 23021
194: ok 23022
194: ok 23023
194: ok 23024
194: ok 23025
194: ok 23026
194: ok 23027
194: ok 23028
194: ok 23029
194: ok 23030
194: ok 23031
194: ok 23032
194: ok 23033
194: ok 23034
194: ok 23035
194: ok 23036
194: ok 23037
194: ok 23038
194: ok 23039
194: ok 23040
194: ok 23041
194: ok 23042
194: ok 23043
194: ok 23044
194: ok 23045
194: ok 23046
194: ok 23047
194: ok 23048
194: ok 23049
194: ok 23050
194: ok 23051
194: ok 23052
194: ok 23053
194: ok 23054
194: ok 23055
194: ok 23056
194: ok 23057
194: ok 23058
194: ok 23059
194: ok 23060
194: ok 23061
194: ok 23062
194: ok 23063
194: ok 23064
194: ok 23065
194: ok 23066
194: ok 23067
194: ok 23068
194: ok 23069
194: ok 23070
194: ok 23071
194: ok 23072
194: ok 23073
194: ok 23074
194: ok 23075
194: ok 23076
194: ok 23077
194: ok 23078
194: ok 23079
194: ok 23080
194: ok 23081
194: ok 23082
194: ok 23083
194: ok 23084
194: ok 23085
194: ok 23086
194: ok 23087
194: ok 23088
194: ok 23089
194: ok 23090
194: ok 23091
194: ok 23092
194: ok 23093
194: ok 23094
194: ok 23095
194: ok 23096
194: ok 23097
194: ok 23098
194: ok 23099
194: ok 23100
194: ok 23101
194: ok 23102
194: ok 23103
194: ok 23104
194: ok 23105
194: ok 23106
194: ok 23107
194: ok 23108
194: ok 23109
194: ok 23110
194: ok 23111
194: ok 23112
194: ok 23113
194: ok 23114
194: ok 23115
194: ok 23116
194: ok 23117
194: ok 23118
194: ok 23119
194: ok 23120
194: ok 23121
194: ok 23122
194: ok 23123
194: ok 23124
194: ok 23125
194: ok 23126
194: ok 23127
194: ok 23128
194: ok 23129
194: ok 23130
194: ok 23131
194: ok 23132
194: ok 23133
194: ok 23134
194: ok 23135
194: ok 23136
194: ok 23137
194: ok 23138
194: ok 23139
194: ok 23140
194: ok 23141
194: ok 23142
194: ok 23143
194: ok 23144
194: ok 23145
194: ok 23146
194: ok 23147
194: ok 23148
194: ok 23149
194: ok 23150
194: ok 23151
194: ok 23152
194: ok 23153
194: ok 23154
194: ok 23155
194: ok 23156
194: ok 23157
194: ok 23158
194: ok 23159
194: ok 23160
194: ok 23161
194: ok 23162
194: ok 23163
194: ok 23164
194: ok 23165
194: ok 23166
194: ok 23167
194: ok 23168
194: ok 23169
194: ok 23170
194: ok 23171
194: ok 23172
194: ok 23173
194: ok 23174
194: ok 23175
194: ok 23176
194: ok 23177
194: ok 23178
194: ok 23179
194: ok 23180
194: ok 23181
194: ok 23182
194: ok 23183
194: ok 23184
194: ok 23185
194: ok 23186
194: ok 23187
194: ok 23188
194: ok 23189
194: ok 23190
194: ok 23191
194: ok 23192
194: ok 23193
194: ok 23194
194: ok 23195
194: ok 23196
194: ok 23197
194: ok 23198
194: ok 23199
194: ok 23200
194: ok 23201
194: ok 23202
194: ok 23203
194: ok 23204
194: ok 23205
194: ok 23206
194: ok 23207
194: ok 23208
194: ok 23209
194: ok 23210
194: ok 23211
194: ok 23212
194: ok 23213
194: ok 23214
194: ok 23215
194: ok 23216
194: ok 23217
194: ok 23218
194: ok 23219
194: ok 23220
194: ok 23221
194: ok 23222
194: ok 23223
194: ok 23224
194: ok 23225
194: ok 23226
194: ok 23227
194: ok 23228
194: ok 23229
194: ok 23230
194: ok 23231
194: ok 23232
194: ok 23233
194: ok 23234
194: ok 23235
194: ok 23236
194: ok 23237
194: ok 23238
194: ok 23239
194: ok 23240
194: ok 23241
194: ok 23242
194: ok 23243
194: ok 23244
194: ok 23245
194: ok 23246
194: ok 23247
194: ok 23248
194: ok 23249
194: ok 23250
194: ok 23251
194: ok 23252
194: ok 23253
194: ok 23254
194: ok 23255
194: ok 23256
194: ok 23257
194: ok 23258
194: ok 23259
194: ok 23260
194: ok 23261
194: ok 23262
194: ok 23263
194: ok 23264
194: ok 23265
194: ok 23266
194: ok 23267
194: ok 23268
194: ok 23269
194: ok 23270
194: ok 23271
194: ok 23272
194: ok 23273
194: ok 23274
194: ok 23275
194: ok 23276
194: ok 23277
194: ok 23278
194: ok 23279
194: ok 23280
194: ok 23281
194: ok 23282
194: ok 23283
194: ok 23284
194: ok 23285
194: ok 23286
194: ok 23287
194: ok 23288
194: ok 23289
194: ok 23290
194: ok 23291
194: ok 23292
194: ok 23293
194: ok 23294
194: ok 23295
194: ok 23296
194: ok 23297
194: ok 23298
194: ok 23299
194: ok 23300
194: ok 23301
194: ok 23302
194: ok 23303
194: ok 23304
194: ok 23305
194: ok 23306
194: ok 23307
194: ok 23308
194: ok 23309
194: ok 23310
194: ok 23311
194: ok 23312
194: ok 23313
194: ok 23314
194: ok 23315
194: ok 23316
194: ok 23317
194: ok 23318
194: ok 23319
194: ok 23320
194: ok 23321
194: ok 23322
194: ok 23323
194: ok 23324
194: ok 23325
194: ok 23326
194: ok 23327
194: ok 23328
194: ok 23329
194: ok 23330
194: ok 23331
194: ok 23332
194: ok 23333
194: ok 23334
194: ok 23335
194: ok 23336
194: ok 23337
194: ok 23338
194: ok 23339
194: ok 23340
194: ok 23341
194: ok 23342
194: ok 23343
194: ok 23344
194: ok 23345
194: ok 23346
194: ok 23347
194: ok 23348
194: ok 23349
194: ok 23350
194: ok 23351
194: ok 23352
194: ok 23353
194: ok 23354
194: ok 23355
194: ok 23356
194: ok 23357
194: ok 23358
194: ok 23359
194: ok 23360
194: ok 23361
194: ok 23362
194: ok 23363
194: ok 23364
194: ok 23365
194: ok 23366
194: ok 23367
194: ok 23368
194: ok 23369
194: ok 23370
194: ok 23371
194: ok 23372
194: ok 23373
194: ok 23374
194: ok 23375
194: ok 23376
194: ok 23377
194: ok 23378
194: ok 23379
194: ok 23380
194: ok 23381
194: ok 23382
194: ok 23383
194: ok 23384
194: ok 23385
194: ok 23386
194: ok 23387
194: ok 23388
194: ok 23389
194: ok 23390
194: ok 23391
194: ok 23392
194: ok 23393
194: ok 23394
194: ok 23395
194: ok 23396
194: ok 23397
194: ok 23398
194: ok 23399
194: ok 23400
194: ok 23401
194: ok 23402
194: ok 23403
194: ok 23404
194: ok 23405
194: ok 23406
194: ok 23407
194: ok 23408
194: ok 23409
194: ok 23410
194: ok 23411
194: ok 23412
194: ok 23413
194: ok 23414
194: ok 23415
194: ok 23416
194: ok 23417
194: ok 23418
194: ok 23419
194: ok 23420
194: ok 23421
194: ok 23422
194: ok 23423
194: ok 23424
194: ok 23425
194: ok 23426
194: ok 23427
194: ok 23428
194: ok 23429
194: ok 23430
194: ok 23431
194: ok 23432
194: ok 23433
194: ok 23434
194: ok 23435
194: ok 23436
194: ok 23437
194: ok 23438
194: ok 23439
194: ok 23440
194: ok 23441
194: ok 23442
194: ok 23443
194: ok 23444
194: ok 23445
194: ok 23446
194: ok 23447
194: ok 23448
194: ok 23449
194: ok 23450
194: ok 23451
194: ok 23452
194: ok 23453
194: ok 23454
194: ok 23455
194: ok 23456
194: ok 23457
194: ok 23458
194: ok 23459
194: ok 23460
194: ok 23461
194: ok 23462
194: ok 23463
194: ok 23464
194: ok 23465
194: ok 23466
194: ok 23467
194: ok 23468
194: ok 23469
194: ok 23470
194: ok 23471
194: ok 23472
194: ok 23473
194: ok 23474
194: ok 23475
194: ok 23476
194: ok 23477
194: ok 23478
194: ok 23479
194: ok 23480
194: ok 23481
194: ok 23482
194: ok 23483
194: ok 23484
194: ok 23485
194: ok 23486
194: ok 23487
194: ok 23488
194: ok 23489
194: ok 23490
194: ok 23491
194: ok 23492
194: ok 23493
194: ok 23494
194: ok 23495
194: ok 23496
194: ok 23497
194: ok 23498
194: ok 23499
194: ok 23500
194: ok 23501
194: ok 23502
194: ok 23503
194: ok 23504
194: ok 23505
194: ok 23506
194: ok 23507
194: ok 23508
194: ok 23509
194: ok 23510
194: ok 23511
194: ok 23512
194: ok 23513
194: ok 23514
194: ok 23515
194: ok 23516
194: ok 23517
194: ok 23518
194: ok 23519
194: ok 23520
194: ok 23521
194: ok 23522
194: ok 23523
194: ok 23524
194: ok 23525
194: ok 23526
194: ok 23527
194: ok 23528
194: ok 23529
194: ok 23530
194: ok 23531
194: ok 23532
194: ok 23533
194: ok 23534
194: ok 23535
194: ok 23536
194: ok 23537
194: ok 23538
194: ok 23539
194: ok 23540
194: ok 23541
194: ok 23542
194: ok 23543
194: ok 23544
194: ok 23545
194: ok 23546
194: ok 23547
194: ok 23548
194: ok 23549
194: ok 23550
194: ok 23551
194: ok 23552
194: ok 23553
194: ok 23554
194: ok 23555
194: ok 23556
194: ok 23557
194: ok 23558
194: ok 23559
194: ok 23560
194: ok 23561
194: ok 23562
194: ok 23563
194: ok 23564
194: ok 23565
194: ok 23566
194: ok 23567
194: ok 23568
194: ok 23569
194: ok 23570
194: ok 23571
194: ok 23572
194: ok 23573
194: ok 23574
194: ok 23575
194: ok 23576
194: ok 23577
194: ok 23578
194: ok 23579
194: ok 23580
194: ok 23581
194: ok 23582
194: ok 23583
194: ok 23584
194: ok 23585
194: ok 23586
194: ok 23587
194: ok 23588
194: ok 23589
194: ok 23590
194: ok 23591
194: ok 23592
194: ok 23593
194: ok 23594
194: ok 23595
194: ok 23596
194: ok 23597
194: ok 23598
194: ok 23599
194: ok 23600
194: ok 23601
194: ok 23602
194: ok 23603
194: ok 23604
194: ok 23605
194: ok 23606
194: ok 23607
194: ok 23608
194: ok 23609
194: ok 23610
194: ok 23611
194: ok 23612
194: ok 23613
194: ok 23614
194: ok 23615
194: ok 23616
194: ok 23617
194: ok 23618
194: ok 23619
194: ok 23620
194: ok 23621
194: ok 23622
194: ok 23623
194: ok 23624
194: ok 23625
194: ok 23626
194: ok 23627
194: ok 23628
194: ok 23629
194: ok 23630
194: ok 23631
194: ok 23632
194: ok 23633
194: ok 23634
194: ok 23635
194: ok 23636
194: ok 23637
194: ok 23638
194: ok 23639
194: ok 23640
194: ok 23641
194: ok 23642
194: ok 23643
194: ok 23644
194: ok 23645
194: ok 23646
194: ok 23647
194: ok 23648
194: ok 23649
194: ok 23650
194: ok 23651
194: ok 23652
194: ok 23653
194: ok 23654
194: ok 23655
194: ok 23656
194: ok 23657
194: ok 23658
194: ok 23659
194: ok 23660
194: ok 23661
194: ok 23662
194: ok 23663
194: ok 23664
194: ok 23665
194: ok 23666
194: ok 23667
194: ok 23668
194: ok 23669
194: ok 23670
194: ok 23671
194: ok 23672
194: ok 23673
194: ok 23674
194: ok 23675
194: ok 23676
194: ok 23677
194: ok 23678
194: ok 23679
194: ok 23680
194: ok 23681
194: ok 23682
194: ok 23683
194: ok 23684
194: ok 23685
194: ok 23686
194: ok 23687
194: ok 23688
194: ok 23689
194: ok 23690
194: ok 23691
194: ok 23692
194: ok 23693
194: ok 23694
194: ok 23695
194: ok 23696
194: ok 23697
194: ok 23698
194: ok 23699
194: ok 23700
194: ok 23701
194: ok 23702
194: ok 23703
194: ok 23704
194: ok 23705
194: ok 23706
194: ok 23707
194: ok 23708
194: ok 23709
194: ok 23710
194: ok 23711
194: ok 23712
194: ok 23713
194: ok 23714
194: ok 23715
194: ok 23716
194: ok 23717
194: ok 23718
194: ok 23719
194: ok 23720
194: ok 23721
194: ok 23722
194: ok 23723
194: ok 23724
194: ok 23725
194: ok 23726
194: ok 23727
194: ok 23728
194: ok 23729
194: ok 23730
194: ok 23731
194: ok 23732
194: ok 23733
194: ok 23734
194: ok 23735
194: ok 23736
194: ok 23737
194: ok 23738
194: ok 23739
194: ok 23740
194: ok 23741
194: ok 23742
194: ok 23743
194: ok 23744
194: ok 23745
194: ok 23746
194: ok 23747
194: ok 23748
194: ok 23749
194: ok 23750
194: ok 23751
194: ok 23752
194: ok 23753
194: ok 23754
194: ok 23755
194: ok 23756
194: ok 23757
194: ok 23758
194: ok 23759
194: ok 23760
194: ok 23761
194: ok 23762
194: ok 23763
194: ok 23764
194: ok 23765
194: ok 23766
194: ok 23767
194: ok 23768
194: ok 23769
194: ok 23770
194: ok 23771
194: ok 23772
194: ok 23773
194: ok 23774
194: ok 23775
194: ok 23776
194: ok 23777
194: ok 23778
194: ok 23779
194: ok 23780
194: ok 23781
194: ok 23782
194: ok 23783
194: ok 23784
194: ok 23785
194: ok 23786
194: ok 23787
194: ok 23788
194: ok 23789
194: ok 23790
194: ok 23791
194: ok 23792
194: ok 23793
194: ok 23794
194: ok 23795
194: ok 23796
194: ok 23797
194: ok 23798
194: ok 23799
194: ok 23800
194: ok 23801
194: ok 23802
194: ok 23803
194: ok 23804
194: ok 23805
194: ok 23806
194: ok 23807
194: ok 23808
194: ok 23809
194: ok 23810
194: ok 23811
194: ok 23812
194: ok 23813
194: ok 23814
194: ok 23815
194: ok 23816
194: ok 23817
194: ok 23818
194: ok 23819
194: ok 23820
194: ok 23821
194: ok 23822
194: ok 23823
194: ok 23824
194: ok 23825
194: ok 23826
194: ok 23827
194: ok 23828
194: ok 23829
194: ok 23830
194: ok 23831
194: ok 23832
194: ok 23833
194: ok 23834
194: ok 23835
194: ok 23836
194: ok 23837
194: ok 23838
194: ok 23839
194: ok 23840
194: ok 23841
194: ok 23842
194: ok 23843
194: ok 23844
194: ok 23845
194: ok 23846
194: ok 23847
194: ok 23848
194: ok 23849
194: ok 23850
194: ok 23851
194: ok 23852
194: ok 23853
194: ok 23854
194: ok 23855
194: ok 23856
194: ok 23857
194: ok 23858
194: ok 23859
194: ok 23860
194: ok 23861
194: ok 23862
194: ok 23863
194: ok 23864
194: ok 23865
194: ok 23866
194: ok 23867
194: ok 23868
194: ok 23869
194: ok 23870
194: ok 23871
194: ok 23872
194: ok 23873
194: ok 23874
194: ok 23875
194: ok 23876
194: ok 23877
194: ok 23878
194: ok 23879
194: ok 23880
194: ok 23881
194: ok 23882
194: ok 23883
194: ok 23884
194: ok 23885
194: ok 23886
194: ok 23887
194: ok 23888
194: ok 23889
194: ok 23890
194: ok 23891
194: ok 23892
194: ok 23893
194: ok 23894
194: ok 23895
194: ok 23896
194: ok 23897
194: ok 23898
194: ok 23899
194: ok 23900
194: ok 23901
194: ok 23902
194: ok 23903
194: ok 23904
194: ok 23905
194: ok 23906
194: ok 23907
194: ok 23908
194: ok 23909
194: ok 23910
194: ok 23911
194: ok 23912
194: ok 23913
194: ok 23914
194: ok 23915
194: ok 23916
194: ok 23917
194: ok 23918
194: ok 23919
194: ok 23920
194: ok 23921
194: ok 23922
194: ok 23923
194: ok 23924
194: ok 23925
194: ok 23926
194: ok 23927
194: ok 23928
194: ok 23929
194: ok 23930
194: ok 23931
194: ok 23932
194: ok 23933
194: ok 23934
194: ok 23935
194: ok 23936
194: ok 23937
194: ok 23938
194: ok 23939
194: ok 23940
194: ok 23941
194: ok 23942
194: ok 23943
194: ok 23944
194: ok 23945
194: ok 23946
194: ok 23947
194: ok 23948
194: ok 23949
194: ok 23950
194: ok 23951
194: ok 23952
194: ok 23953
194: ok 23954
194: ok 23955
194: ok 23956
194: ok 23957
194: ok 23958
194: ok 23959
194: ok 23960
194: ok 23961
194: ok 23962
194: ok 23963
194: ok 23964
194: ok 23965
194: ok 23966
194: ok 23967
194: ok 23968
194: ok 23969
194: ok 23970
194: ok 23971
194: ok 23972
194: ok 23973
194: ok 23974
194: ok 23975
194: ok 23976
194: ok 23977
194: ok 23978
194: ok 23979
194: ok 23980
194: ok 23981
194: ok 23982
194: ok 23983
194: ok 23984
194: ok 23985
194: ok 23986
194: ok 23987
194: ok 23988
194: ok 23989
194: ok 23990
194: ok 23991
194: ok 23992
194: ok 23993
194: ok 23994
194: ok 23995
194: ok 23996
194: ok 23997
194: ok 23998
194: ok 23999
194: ok 24000
194: ok 24001
194: ok 24002
194: ok 24003
194: ok 24004
194: ok 24005
194: ok 24006
194: ok 24007
194: ok 24008
194: ok 24009
194: ok 24010
194: ok 24011
194: ok 24012
194: ok 24013
194: ok 24014
194: ok 24015
194: ok 24016
194: ok 24017
194: ok 24018
194: ok 24019
194: ok 24020
194: ok 24021
194: ok 24022
194: ok 24023
194: ok 24024
194: ok 24025
194: ok 24026
194: ok 24027
194: ok 24028
194: ok 24029
194: ok 24030
194: ok 24031
194: ok 24032
194: ok 24033
194: ok 24034
194: ok 24035
194: ok 24036
194: ok 24037
194: ok 24038
194: ok 24039
194: ok 24040
194: ok 24041
194: ok 24042
194: ok 24043
194: ok 24044
194: ok 24045
194: ok 24046
194: ok 24047
194: ok 24048
194: ok 24049
194: ok 24050
194: ok 24051
194: ok 24052
194: ok 24053
194: ok 24054
194: ok 24055
194: ok 24056
194: ok 24057
194: ok 24058
194: ok 24059
194: ok 24060
194: ok 24061
194: ok 24062
194: ok 24063
194: ok 24064
194: ok 24065
194: ok 24066
194: ok 24067
194: ok 24068
194: ok 24069
194: ok 24070
194: ok 24071
194: ok 24072
194: ok 24073
194: ok 24074
194: ok 24075
194: ok 24076
194: ok 24077
194: ok 24078
194: ok 24079
194: ok 24080
194: ok 24081
194: ok 24082
194: ok 24083
194: ok 24084
194: ok 24085
194: ok 24086
194: ok 24087
194: ok 24088
194: ok 24089
194: ok 24090
194: ok 24091
194: ok 24092
194: ok 24093
194: ok 24094
194: ok 24095
194: ok 24096
194: ok 24097
194: ok 24098
194: ok 24099
194: ok 24100
194: ok 24101
194: ok 24102
194: ok 24103
194: ok 24104
194: ok 24105
194: ok 24106
194: ok 24107
194: ok 24108
194: ok 24109
194: ok 24110
194: ok 24111
194: ok 24112
194: ok 24113
194: ok 24114
194: ok 24115
194: ok 24116
194: ok 24117
194: ok 24118
194: ok 24119
194: ok 24120
194: ok 24121
194: ok 24122
194: ok 24123
194: ok 24124
194: ok 24125
194: ok 24126
194: ok 24127
194: ok 24128
194: ok 24129
194: ok 24130
194: ok 24131
194: ok 24132
194: ok 24133
194: ok 24134
194: ok 24135
194: ok 24136
194: ok 24137
194: ok 24138
194: ok 24139
194: ok 24140
194: ok 24141
194: ok 24142
194: ok 24143
194: ok 24144
194: ok 24145
194: ok 24146
194: ok 24147
194: ok 24148
194: ok 24149
194: ok 24150
194: ok 24151
194: ok 24152
194: ok 24153
194: ok 24154
194: ok 24155
194: ok 24156
194: ok 24157
194: ok 24158
194: ok 24159
194: ok 24160
194: ok 24161
194: ok 24162
194: ok 24163
194: ok 24164
194: ok 24165
194: ok 24166
194: ok 24167
194: ok 24168
194: ok 24169
194: ok 24170
194: ok 24171
194: ok 24172
194: ok 24173
194: ok 24174
194: ok 24175
194: ok 24176
194: ok 24177
194: ok 24178
194: ok 24179
194: ok 24180
194: ok 24181
194: ok 24182
194: ok 24183
194: ok 24184
194: ok 24185
194: ok 24186
194: ok 24187
194: ok 24188
194: ok 24189
194: ok 24190
194: ok 24191
194: ok 24192
194: ok 24193
194: ok 24194
194: ok 24195
194: ok 24196
194: ok 24197
194: ok 24198
194: ok 24199
194: ok 24200
194: ok 24201
194: ok 24202
194: ok 24203
194: ok 24204
194: ok 24205
194: ok 24206
194: ok 24207
194: ok 24208
194: ok 24209
194: ok 24210
194: ok 24211
194: ok 24212
194: ok 24213
194: ok 24214
194: ok 24215
194: ok 24216
194: ok 24217
194: ok 24218
194: ok 24219
194: ok 24220
194: ok 24221
194: ok 24222
194: ok 24223
194: ok 24224
194: ok 24225
194: ok 24226
194: ok 24227
194: ok 24228
194: ok 24229
194: ok 24230
194: ok 24231
194: ok 24232
194: ok 24233
194: ok 24234
194: ok 24235
194: ok 24236
194: ok 24237
194: ok 24238
194: ok 24239
194: ok 24240
194: ok 24241
194: ok 24242
194: ok 24243
194: ok 24244
194: ok 24245
194: ok 24246
194: ok 24247
194: ok 24248
194: ok 24249
194: ok 24250
194: ok 24251
194: ok 24252
194: ok 24253
194: ok 24254
194: ok 24255
194: ok 24256
194: ok 24257
194: ok 24258
194: ok 24259
194: ok 24260
194: ok 24261
194: ok 24262
194: ok 24263
194: ok 24264
194: ok 24265
194: ok 24266
194: ok 24267
194: ok 24268
194: ok 24269
194: ok 24270
194: ok 24271
194: ok 24272
194: ok 24273
194: ok 24274
194: ok 24275
194: ok 24276
194: ok 24277
194: ok 24278
194: ok 24279
194: ok 24280
194: ok 24281
194: ok 24282
194: ok 24283
194: ok 24284
194: ok 24285
194: ok 24286
194: ok 24287
194: ok 24288
194: ok 24289
194: ok 24290
194: ok 24291
194: ok 24292
194: ok 24293
194: ok 24294
194: ok 24295
194: ok 24296
194: ok 24297
194: ok 24298
194: ok 24299
194: ok 24300
194: ok 24301
194: ok 24302
194: ok 24303
194: ok 24304
194: ok 24305
194: ok 24306
194: ok 24307
194: ok 24308
194: ok 24309
194: ok 24310
194: ok 24311
194: ok 24312
194: ok 24313
194: ok 24314
194: ok 24315
194: ok 24316
194: ok 24317
194: ok 24318
194: ok 24319
194: ok 24320
194: ok 24321
194: ok 24322
194: ok 24323
194: ok 24324
194: ok 24325
194: ok 24326
194: ok 24327
194: ok 24328
194: ok 24329
194: ok 24330
194: ok 24331
194: ok 24332
194: ok 24333
194: ok 24334
194: ok 24335
194: ok 24336
194: ok 24337
194: ok 24338
194: ok 24339
194: ok 24340
194: ok 24341
194: ok 24342
194: ok 24343
194: ok 24344
194: ok 24345
194: ok 24346
194: ok 24347
194: ok 24348
194: ok 24349
194: ok 24350
194: ok 24351
194: ok 24352
194: ok 24353
194: ok 24354
194: ok 24355
194: ok 24356
194: ok 24357
194: ok 24358
194: ok 24359
194: ok 24360
194: ok 24361
194: ok 24362
194: ok 24363
194: ok 24364
194: ok 24365
194: ok 24366
194: ok 24367
194: ok 24368
194: ok 24369
194: ok 24370
194: ok 24371
194: ok 24372
194: ok 24373
194: ok 24374
194: ok 24375
194: ok 24376
194: ok 24377
194: ok 24378
194: ok 24379
194: ok 24380
194: ok 24381
194: ok 24382
194: ok 24383
194: ok 24384
194: ok 24385
194: ok 24386
194: ok 24387
194: ok 24388
194: ok 24389
194: ok 24390
194: ok 24391
194: ok 24392
194: ok 24393
194: ok 24394
194: ok 24395
194: ok 24396
194: ok 24397
194: ok 24398
194: ok 24399
194: ok 24400
194: ok 24401
194: ok 24402
194: ok 24403
194: ok 24404
194: ok 24405
194: ok 24406
194: ok 24407
194: ok 24408
194: ok 24409
194: ok 24410
194: ok 24411
194: ok 24412
194: ok 24413
194: ok 24414
194: ok 24415
194: ok 24416
194: ok 24417
194: ok 24418
194: ok 24419
194: ok 24420
194: ok 24421
194: ok 24422
194: ok 24423
194: ok 24424
194: ok 24425
194: ok 24426
194: ok 24427
194: ok 24428
194: ok 24429
194: ok 24430
194: ok 24431
194: ok 24432
194: ok 24433
194: ok 24434
194: ok 24435
194: ok 24436
194: ok 24437
194: ok 24438
194: ok 24439
194: ok 24440
194: ok 24441
194: ok 24442
194: ok 24443
194: ok 24444
194: ok 24445
194: ok 24446
194: ok 24447
194: ok 24448
194: ok 24449
194: ok 24450
194: ok 24451
194: ok 24452
194: ok 24453
194: ok 24454
194: ok 24455
194: ok 24456
194: ok 24457
194: ok 24458
194: ok 24459
194: ok 24460
194: ok 24461
194: ok 24462
194: ok 24463
194: ok 24464
194: ok 24465
194: ok 24466
194: ok 24467
194: ok 24468
194: ok 24469
194: ok 24470
194: ok 24471
194: ok 24472
194: ok 24473
194: ok 24474
194: ok 24475
194: ok 24476
194: ok 24477
194: ok 24478
194: ok 24479
194: ok 24480
194: ok 24481
194: ok 24482
194: ok 24483
194: ok 24484
194: ok 24485
194: ok 24486
194: ok 24487
194: ok 24488
194: ok 24489
194: ok 24490
194: ok 24491
194: ok 24492
194: ok 24493
194: ok 24494
194: ok 24495
194: ok 24496
194: ok 24497
194: ok 24498
194: ok 24499
194: ok 24500
194: ok 24501
194: ok 24502
194: ok 24503
194: ok 24504
194: ok 24505
194: ok 24506
194: ok 24507
194: ok 24508
194: ok 24509
194: ok 24510
194: ok 24511
194: ok 24512
194: ok 24513
194: ok 24514
194: ok 24515
194: ok 24516
194: ok 24517
194: ok 24518
194: ok 24519
194: ok 24520
194: ok 24521
194: ok 24522
194: ok 24523
194: ok 24524
194: ok 24525
194: ok 24526
194: ok 24527
194: ok 24528
194: ok 24529
194: ok 24530
194: ok 24531
194: ok 24532
194: ok 24533
194: ok 24534
194: ok 24535
194: ok 24536
194: ok 24537
194: ok 24538
194: ok 24539
194: ok 24540
194: ok 24541
194: ok 24542
194: ok 24543
194: ok 24544
194: ok 24545
194: ok 24546
194: ok 24547
194: ok 24548
194: ok 24549
194: ok 24550
194: ok 24551
194: ok 24552
194: ok 24553
194: ok 24554
194: ok 24555
194: ok 24556
194: ok 24557
194: ok 24558
194: ok 24559
194: ok 24560
194: ok 24561
194: ok 24562
194: ok 24563
194: ok 24564
194: ok 24565
194: ok 24566
194: ok 24567
194: ok 24568
194: ok 24569
194: ok 24570
194: ok 24571
194: ok 24572
194: ok 24573
194: ok 24574
194: ok 24575
194: ok 24576
194: ok 24577
194: ok 24578
194: ok 24579
194: ok 24580
194: ok 24581
194: ok 24582
194: ok 24583
194: ok 24584
194: ok 24585
194: ok 24586
194: ok 24587
194: ok 24588
194: ok 24589
194: ok 24590
194: ok 24591
194: ok 24592
194: ok 24593
194: ok 24594
194: ok 24595
194: ok 24596
194: ok 24597
194: ok 24598
194: ok 24599
194: ok 24600
194: ok 24601
194: ok 24602
194: ok 24603
194: ok 24604
194: ok 24605
194: ok 24606
194: ok 24607
194: ok 24608
194: ok 24609
194: ok 24610
194: ok 24611
194: ok 24612
194: ok 24613
194: ok 24614
194: ok 24615
194: ok 24616
194: ok 24617
194: ok 24618
194: ok 24619
194: ok 24620
194: ok 24621
194: ok 24622
194: ok 24623
194: ok 24624
194: ok 24625
194: ok 24626
194: ok 24627
194: ok 24628
194: ok 24629
194: ok 24630
194: ok 24631
194: ok 24632
194: ok 24633
194: ok 24634
194: ok 24635
194: ok 24636
194: ok 24637
194: ok 24638
194: ok 24639
194: ok 24640
194: ok 24641
194: ok 24642
194: ok 24643
194: ok 24644
194: ok 24645
194: ok 24646
194: ok 24647
194: ok 24648
194: ok 24649
194: ok 24650
194: ok 24651
194: ok 24652
194: ok 24653
194: ok 24654
194: ok 24655
194: ok 24656
194: ok 24657
194: ok 24658
194: ok 24659
194: ok 24660
194: ok 24661
194: ok 24662
194: ok 24663
194: ok 24664
194: ok 24665
194: ok 24666
194: ok 24667
194: ok 24668
194: ok 24669
194: ok 24670
194: ok 24671
194: ok 24672
194: ok 24673
194: ok 24674
194: ok 24675
194: ok 24676
194: ok 24677
194: ok 24678
194: ok 24679
194: ok 24680
194: ok 24681
194: ok 24682
194: ok 24683
194: ok 24684
194: ok 24685
194: ok 24686
194: ok 24687
194: ok 24688
194: ok 24689
194: ok 24690
194: ok 24691
194: ok 24692
194: ok 24693
194: ok 24694
194: ok 24695
194: ok 24696
194: ok 24697
194: ok 24698
194: ok 24699
194: ok 24700
194: ok 24701
194: ok 24702
194: ok 24703
194: ok 24704
194: ok 24705
194: ok 24706
194: ok 24707
194: ok 24708
194: ok 24709
194: ok 24710
194: ok 24711
194: ok 24712
194: ok 24713
194: ok 24714
194: ok 24715
194: ok 24716
194: ok 24717
194: ok 24718
194: ok 24719
194: ok 24720
194: ok 24721
194: ok 24722
194: ok 24723
194: ok 24724
194: ok 24725
194: ok 24726
194: ok 24727
194: ok 24728
194: ok 24729
194: ok 24730
194: ok 24731
194: ok 24732
194: ok 24733
194: ok 24734
194: ok 24735
194: ok 24736
194: ok 24737
194: ok 24738
194: ok 24739
194: ok 24740
194: ok 24741
194: ok 24742
194: ok 24743
194: ok 24744
194: ok 24745
194: ok 24746
194: ok 24747
194: ok 24748
194: ok 24749
194: ok 24750
194: ok 24751
194: ok 24752
194: ok 24753
194: ok 24754
194: ok 24755
194: ok 24756
194: ok 24757
194: ok 24758
194: ok 24759
194: ok 24760
194: ok 24761
194: ok 24762
194: ok 24763
194: ok 24764
194: ok 24765
194: ok 24766
194: ok 24767
194: ok 24768
194: ok 24769
194: ok 24770
194: ok 24771
194: ok 24772
194: ok 24773
194: ok 24774
194: ok 24775
194: ok 24776
194: ok 24777
194: ok 24778
194: ok 24779
194: ok 24780
194: ok 24781
194: ok 24782
194: ok 24783
194: ok 24784
194: ok 24785
194: ok 24786
194: ok 24787
194: ok 24788
194: ok 24789
194: ok 24790
194: ok 24791
194: ok 24792
194: ok 24793
194: ok 24794
194: ok 24795
194: ok 24796
194: ok 24797
194: ok 24798
194: ok 24799
194: ok 24800
194: ok 24801
194: ok 24802
194: ok 24803
194: ok 24804
194: ok 24805
194: ok 24806
194: ok 24807
194: ok 24808
194: ok 24809
194: ok 24810
194: ok 24811
194: ok 24812
194: ok 24813
194: ok 24814
194: ok 24815
194: ok 24816
194: ok 24817
194: ok 24818
194: ok 24819
194: ok 24820
194: ok 24821
194: ok 24822
194: ok 24823
194: ok 24824
194: ok 24825
194: ok 24826
194: ok 24827
194: ok 24828
194: ok 24829
194: ok 24830
194: ok 24831
194: ok 24832
194: ok 24833
194: ok 24834
194: ok 24835
194: ok 24836
194: ok 24837
194: ok 24838
194: ok 24839
194: ok 24840
194: ok 24841
194: ok 24842
194: ok 24843
194: ok 24844
194: ok 24845
194: ok 24846
194: ok 24847
194: ok 24848
194: ok 24849
194: ok 24850
194: ok 24851
194: ok 24852
194: ok 24853
194: ok 24854
194: ok 24855
194: ok 24856
194: ok 24857
194: ok 24858
194: ok 24859
194: ok 24860
194: ok 24861
194: ok 24862
194: ok 24863
194: ok 24864
194: ok 24865
194: ok 24866
194: ok 24867
194: ok 24868
194: ok 24869
194: ok 24870
194: ok 24871
194: ok 24872
194: ok 24873
194: ok 24874
194: ok 24875
194: ok 24876
194: ok 24877
194: ok 24878
194: ok 24879
194: ok 24880
194: ok 24881
194: ok 24882
194: ok 24883
194: ok 24884
194: ok 24885
194: ok 24886
194: ok 24887
194: ok 24888
194: ok 24889
194: ok 24890
194: ok 24891
194: ok 24892
194: ok 24893
194: ok 24894
194: ok 24895
194: ok 24896
194: ok 24897
194: ok 24898
194: ok 24899
194: ok 24900
194: ok 24901
194: ok 24902
194: ok 24903
194: ok 24904
194: ok 24905
194: ok 24906
194: ok 24907
194: ok 24908
194: ok 24909
194: ok 24910
194: ok 24911
194: ok 24912
194: ok 24913
194: ok 24914
194: ok 24915
194: ok 24916
194: ok 24917
194: ok 24918
194: ok 24919
194: ok 24920
194: ok 24921
194: ok 24922
194: ok 24923
194: ok 24924
194: ok 24925
194: ok 24926
194: ok 24927
194: ok 24928
194: ok 24929
194: ok 24930
194: ok 24931
194: ok 24932
194: ok 24933
194: ok 24934
194: ok 24935
194: ok 24936
194: ok 24937
194: ok 24938
194: ok 24939
194: ok 24940
194: ok 24941
194: ok 24942
194: ok 24943
194: ok 24944
194: ok 24945
194: ok 24946
194: ok 24947
194: ok 24948
194: ok 24949
194: ok 24950
194: ok 24951
194: ok 24952
194: ok 24953
194: ok 24954
194: ok 24955
194: ok 24956
194: ok 24957
194: ok 24958
194: ok 24959
194: ok 24960
194: ok 24961
194: ok 24962
194: ok 24963
194: ok 24964
194: ok 24965
194: ok 24966
194: ok 24967
194: ok 24968
194: ok 24969
194: ok 24970
194: ok 24971
194: ok 24972
194: ok 24973
194: ok 24974
194: ok 24975
194: ok 24976
194: ok 24977
194: ok 24978
194: ok 24979
194: ok 24980
194: ok 24981
194: ok 24982
194: ok 24983
194: ok 24984
194: ok 24985
194: ok 24986
194: ok 24987
194: ok 24988
194: ok 24989
194: ok 24990
194: ok 24991
194: ok 24992
194: ok 24993
194: ok 24994
194: ok 24995
194: ok 24996
194: ok 24997
194: ok 24998
194: ok 24999
194: ok 25000
194: ok 25001
194: ok 25002
194: ok 25003
194: ok 25004
194: ok 25005
194: ok 25006
194: ok 25007
194: ok 25008
194: ok 25009
194: ok 25010
194: ok 25011
194: ok 25012
194: ok 25013
194: ok 25014
194: ok 25015
194: ok 25016
194: ok 25017
194: ok 25018
194: ok 25019
194: ok 25020
194: ok 25021
194: ok 25022
194: ok 25023
194: ok 25024
194: ok 25025
194: ok 25026
194: ok 25027
194: ok 25028
194: ok 25029
194: ok 25030
194: ok 25031
194: ok 25032
194: ok 25033
194: ok 25034
194: ok 25035
194: ok 25036
194: ok 25037
194: ok 25038
194: ok 25039
194: ok 25040
194: ok 25041
194: ok 25042
194: ok 25043
194: ok 25044
194: ok 25045
194: ok 25046
194: ok 25047
194: ok 25048
194: ok 25049
194: ok 25050
194: ok 25051
194: ok 25052
194: ok 25053
194: ok 25054
194: ok 25055
194: ok 25056
194: ok 25057
194: ok 25058
194: ok 25059
194: ok 25060
194: ok 25061
194: ok 25062
194: ok 25063
194: ok 25064
194: ok 25065
194: ok 25066
194: ok 25067
194: ok 25068
194: ok 25069
194: ok 25070
194: ok 25071
194: ok 25072
194: ok 25073
194: ok 25074
194: ok 25075
194: ok 25076
194: ok 25077
194: ok 25078
194: ok 25079
194: ok 25080
194: ok 25081
194: ok 25082
194: ok 25083
194: ok 25084
194: ok 25085
194: ok 25086
194: ok 25087
194: ok 25088
194: ok 25089
194: ok 25090
194: ok 25091
194: ok 25092
194: ok 25093
194: ok 25094
194: ok 25095
194: ok 25096
194: ok 25097
194: ok 25098
194: ok 25099
194: ok 25100
194: ok 25101
194: ok 25102
194: ok 25103
194: ok 25104
194: ok 25105
194: ok 25106
194: ok 25107
194: ok 25108
194: ok 25109
194: ok 25110
194: ok 25111
194: ok 25112
194: ok 25113
194: ok 25114
194: ok 25115
194: ok 25116
194: ok 25117
194: ok 25118
194: ok 25119
194: ok 25120
194: ok 25121
194: ok 25122
194: ok 25123
194: ok 25124
194: ok 25125
194: ok 25126
194: ok 25127
194: ok 25128
194: ok 25129
194: ok 25130
194: ok 25131
194: ok 25132
194: ok 25133
194: ok 25134
194: ok 25135
194: ok 25136
194: ok 25137
194: ok 25138
194: ok 25139
194: ok 25140
194: ok 25141
194: ok 25142
194: ok 25143
194: ok 25144
194: ok 25145
194: ok 25146
194: ok 25147
194: ok 25148
194: ok 25149
194: ok 25150
194: ok 25151
194: ok 25152
194: ok 25153
194: ok 25154
194: ok 25155
194: ok 25156
194: ok 25157
194: ok 25158
194: ok 25159
194: ok 25160
194: ok 25161
194: ok 25162
194: ok 25163
194: ok 25164
194: ok 25165
194: ok 25166
194: ok 25167
194: ok 25168
194: ok 25169
194: ok 25170
194: ok 25171
194: ok 25172
194: ok 25173
194: ok 25174
194: ok 25175
194: ok 25176
194: ok 25177
194: ok 25178
194: ok 25179
194: ok 25180
194: ok 25181
194: ok 25182
194: ok 25183
194: ok 25184
194: ok 25185
194: ok 25186
194: ok 25187
194: ok 25188
194: ok 25189
194: ok 25190
194: ok 25191
194: ok 25192
194: ok 25193
194: ok 25194
194: ok 25195
194: ok 25196
194: ok 25197
194: ok 25198
194: ok 25199
194: ok 25200
194: ok 25201
194: ok 25202
194: ok 25203
194: ok 25204
194: ok 25205
194: ok 25206
194: ok 25207
194: ok 25208
194: ok 25209
194: ok 25210
194: ok 25211
194: ok 25212
194: ok 25213
194: ok 25214
194: ok 25215
194: ok 25216
194: ok 25217
194: ok 25218
194: ok 25219
194: ok 25220
194: ok 25221
194: ok 25222
194: ok 25223
194: ok 25224
194: ok 25225
194: ok 25226
194: ok 25227
194: ok 25228
194: ok 25229
194: ok 25230
194: ok 25231
194: ok 25232
194: ok 25233
194: ok 25234
194: ok 25235
194: ok 25236
194: ok 25237
194: ok 25238
194: ok 25239
194: ok 25240
194: ok 25241
194: ok 25242
194: ok 25243
194: ok 25244
194: ok 25245
194: ok 25246
194: ok 25247
194: ok 25248
194: ok 25249
194: ok 25250
194: ok 25251
194: ok 25252
194: ok 25253
194: ok 25254
194: ok 25255
194: ok 25256
194: ok 25257
194: ok 25258
194: ok 25259
194: ok 25260
194: ok 25261
194: ok 25262
194: ok 25263
194: ok 25264
194: ok 25265
194: ok 25266
194: ok 25267
194: ok 25268
194: ok 25269
194: ok 25270
194: ok 25271
194: ok 25272
194: ok 25273
194: ok 25274
194: ok 25275
194: ok 25276
194: ok 25277
194: ok 25278
194: ok 25279
194: ok 25280
194: ok 25281
194: ok 25282
194: ok 25283
194: ok 25284
194: ok 25285
194: ok 25286
194: ok 25287
194: ok 25288
194: ok 25289
194: ok 25290
194: ok 25291
194: ok 25292
194: ok 25293
194: ok 25294
194: ok 25295
194: ok 25296
194: ok 25297
194: ok 25298
194: ok 25299
194: ok 25300
194: ok 25301
194: ok 25302
194: ok 25303
194: ok 25304
194: ok 25305
194: ok 25306
194: ok 25307
194: ok 25308
194: ok 25309
194: ok 25310
194: ok 25311
194: ok 25312
194: ok 25313
194: ok 25314
194: ok 25315
194: ok 25316
194: ok 25317
194: ok 25318
194: ok 25319
194: ok 25320
194: ok 25321
194: ok 25322
194: ok 25323
194: ok 25324
194: ok 25325
194: ok 25326
194: ok 25327
194: ok 25328
194: ok 25329
194: ok 25330
194: ok 25331
194: ok 25332
194: ok 25333
194: ok 25334
194: ok 25335
194: ok 25336
194: ok 25337
194: ok 25338
194: ok 25339
194: ok 25340
194: ok 25341
194: ok 25342
194: ok 25343
194: ok 25344
194: ok 25345
194: ok 25346
194: ok 25347
194: ok 25348
194: ok 25349
194: ok 25350
194: ok 25351
194: ok 25352
194: ok 25353
194: ok 25354
194: ok 25355
194: ok 25356
194: ok 25357
194: ok 25358
194: ok 25359
194: ok 25360
194: ok 25361
194: ok 25362
194: ok 25363
194: ok 25364
194: ok 25365
194: ok 25366
194: ok 25367
194: ok 25368
194: ok 25369
194: ok 25370
194: ok 25371
194: ok 25372
194: ok 25373
194: ok 25374
194: ok 25375
194: ok 25376
194: ok 25377
194: ok 25378
194: ok 25379
194: ok 25380
194: ok 25381
194: ok 25382
194: ok 25383
194: ok 25384
194: ok 25385
194: ok 25386
194: ok 25387
194: ok 25388
194: ok 25389
194: ok 25390
194: ok 25391
194: ok 25392
194: ok 25393
194: ok 25394
194: ok 25395
194: ok 25396
194: ok 25397
194: ok 25398
194: ok 25399
194: ok 25400
194: ok 25401
194: ok 25402
194: ok 25403
194: ok 25404
194: ok 25405
194: ok 25406
194: ok 25407
194: ok 25408
194: ok 25409
194: ok 25410
194: ok 25411
194: ok 25412
194: ok 25413
194: ok 25414
194: ok 25415
194: ok 25416
194: ok 25417
194: ok 25418
194: ok 25419
194: ok 25420
194: ok 25421
194: ok 25422
194: ok 25423
194: ok 25424
194: ok 25425
194: ok 25426
194: ok 25427
194: ok 25428
194: ok 25429
194: ok 25430
194: ok 25431
194: ok 25432
194: ok 25433
194: ok 25434
194: ok 25435
194: ok 25436
194: ok 25437
194: ok 25438
194: ok 25439
194: ok 25440
194: ok 25441
194: ok 25442
194: ok 25443
194: ok 25444
194: ok 25445
194: ok 25446
194: ok 25447
194: ok 25448
194: ok 25449
194: ok 25450
194: ok 25451
194: ok 25452
194: ok 25453
194: ok 25454
194: ok 25455
194: ok 25456
194: ok 25457
194: ok 25458
194: ok 25459
194: ok 25460
194: ok 25461
194: ok 25462
194: ok 25463
194: ok 25464
194: ok 25465
194: ok 25466
194: ok 25467
194: ok 25468
194: ok 25469
194: ok 25470
194: ok 25471
194: ok 25472
194: ok 25473
194: ok 25474
194: ok 25475
194: ok 25476
194: ok 25477
194: ok 25478
194: ok 25479
194: ok 25480
194: ok 25481
194: ok 25482
194: ok 25483
194: ok 25484
194: ok 25485
194: ok 25486
194: ok 25487
194: ok 25488
194: ok 25489
194: ok 25490
194: ok 25491
194: ok 25492
194: ok 25493
194: ok 25494
194: ok 25495
194: ok 25496
194: ok 25497
194: ok 25498
194: ok 25499
194: ok 25500
194: ok 25501
194: ok 25502
194: ok 25503
194: ok 25504
194: ok 25505
194: ok 25506
194: ok 25507
194: ok 25508
194: ok 25509
194: ok 25510
194: ok 25511
194: ok 25512
194: ok 25513
194: ok 25514
194: ok 25515
194: ok 25516
194: ok 25517
194: ok 25518
194: ok 25519
194: ok 25520
194: ok 25521
194: ok 25522
194: ok 25523
194: ok 25524
194: ok 25525
194: ok 25526
194: ok 25527
194: ok 25528
194: ok 25529
194: ok 25530
194: ok 25531
194: ok 25532
194: ok 25533
194: ok 25534
194: ok 25535
194: ok 25536
194: ok 25537
194: ok 25538
194: ok 25539
194: ok 25540
194: ok 25541
194: ok 25542
194: ok 25543
194: ok 25544
194: ok 25545
194: ok 25546
194: ok 25547
194: ok 25548
194: ok 25549
194: ok 25550
194: ok 25551
194: ok 25552
194: ok 25553
194: ok 25554
194: ok 25555
194: ok 25556
194: ok 25557
194: ok 25558
194: ok 25559
194: ok 25560
194: ok 25561
194: ok 25562
194: ok 25563
194: ok 25564
194: ok 25565
194: ok 25566
194: ok 25567
194: ok 25568
194: ok 25569
194: ok 25570
194: ok 25571
194: ok 25572
194: ok 25573
194: ok 25574
194: ok 25575
194: ok 25576
194: ok 25577
194: ok 25578
194: ok 25579
194: ok 25580
194: ok 25581
194: ok 25582
194: ok 25583
194: ok 25584
194: ok 25585
194: ok 25586
194: ok 25587
194: ok 25588
194: ok 25589
194: ok 25590
194: ok 25591
194: ok 25592
194: ok 25593
194: ok 25594
194: ok 25595
194: ok 25596
194: ok 25597
194: ok 25598
194: ok 25599
194: ok 25600
194: ok 25601
194: ok 25602
194: ok 25603
194: ok 25604
194: ok 25605
194: ok 25606
194: ok 25607
194: ok 25608
194: ok 25609
194: ok 25610
194: ok 25611
194: ok 25612
194: ok 25613
194: ok 25614
194: ok 25615
194: ok 25616
194: ok 25617
194: ok 25618
194: ok 25619
194: ok 25620
194: ok 25621
194: ok 25622
194: ok 25623
194: ok 25624
194: ok 25625
194: ok 25626
194: ok 25627
194: ok 25628
194: ok 25629
194: ok 25630
194: ok 25631
194: ok 25632
194: ok 25633
194: ok 25634
194: ok 25635
194: ok 25636
194: ok 25637
194: ok 25638
194: ok 25639
194: ok 25640
194: ok 25641
194: ok 25642
194: ok 25643
194: ok 25644
194: ok 25645
194: ok 25646
194: ok 25647
194: ok 25648
194: ok 25649
194: ok 25650
194: ok 25651
194: ok 25652
194: ok 25653
194: ok 25654
194: ok 25655
194: ok 25656
194: ok 25657
194: ok 25658
194: ok 25659
194: ok 25660
194: ok 25661
194: ok 25662
194: ok 25663
194: ok 25664
194: ok 25665
194: ok 25666
194: ok 25667
194: ok 25668
194: ok 25669
194: ok 25670
194: ok 25671
194: ok 25672
194: ok 25673
194: ok 25674
194: ok 25675
194: ok 25676
194: ok 25677
194: ok 25678
194: ok 25679
194: ok 25680
194: ok 25681
194: ok 25682
194: ok 25683
194: ok 25684
194: ok 25685
194: ok 25686
194: ok 25687
194: ok 25688
194: ok 25689
194: ok 25690
194: ok 25691
194: ok 25692
194: ok 25693
194: ok 25694
194: ok 25695
194: ok 25696
194: ok 25697
194: ok 25698
194: ok 25699
194: ok 25700
194: ok 25701
194: ok 25702
194: ok 25703
194: ok 25704
194: ok 25705
194: ok 25706
194: ok 25707
194: ok 25708
194: ok 25709
194: ok 25710
194: ok 25711
194: ok 25712
194: ok 25713
194: ok 25714
194: ok 25715
194: ok 25716
194: ok 25717
194: ok 25718
194: ok 25719
194: ok 25720
194: ok 25721
194: ok 25722
194: ok 25723
194: ok 25724
194: ok 25725
194: ok 25726
194: ok 25727
194: ok 25728
194: ok 25729
194: ok 25730
194: ok 25731
194: ok 25732
194: ok 25733
194: ok 25734
194: ok 25735
194: ok 25736
194: ok 25737
194: ok 25738
194: ok 25739
194: ok 25740
194: ok 25741
194: ok 25742
194: ok 25743
194: ok 25744
194: ok 25745
194: ok 25746
194: ok 25747
194: ok 25748
194: ok 25749
194: ok 25750
194: ok 25751
194: ok 25752
194: ok 25753
194: ok 25754
194: ok 25755
194: ok 25756
194: ok 25757
194: ok 25758
194: ok 25759
194: ok 25760
194: ok 25761
194: ok 25762
194: ok 25763
194: ok 25764
194: ok 25765
194: ok 25766
194: ok 25767
194: ok 25768
194: ok 25769
194: ok 25770
194: ok 25771
194: ok 25772
194: ok 25773
194: ok 25774
194: ok 25775
194: ok 25776
194: ok 25777
194: ok 25778
194: ok 25779
194: ok 25780
194: ok 25781
194: ok 25782
194: ok 25783
194: ok 25784
194: ok 25785
194: ok 25786
194: ok 25787
194: ok 25788
194: ok 25789
194: ok 25790
194: ok 25791
194: ok 25792
194: ok 25793
194: ok 25794
194: ok 25795
194: ok 25796
194: ok 25797
194: ok 25798
194: ok 25799
194: ok 25800
194: ok 25801
194: ok 25802
194: ok 25803
194: ok 25804
194: ok 25805
194: ok 25806
194: ok 25807
194: ok 25808
194: ok 25809
194: ok 25810
194: ok 25811
194: ok 25812
194: ok 25813
194: ok 25814
194: ok 25815
194: ok 25816
194: ok 25817
194: ok 25818
194: ok 25819
194: ok 25820
194: ok 25821
194: ok 25822
194: ok 25823
194: ok 25824
194: ok 25825
194: ok 25826
194: ok 25827
194: ok 25828
194: ok 25829
194: ok 25830
194: ok 25831
194: ok 25832
194: ok 25833
194: ok 25834
194: ok 25835
194: ok 25836
194: ok 25837
194: ok 25838
194: ok 25839
194: ok 25840
194: ok 25841
194: ok 25842
194: ok 25843
194: ok 25844
194: ok 25845
194: ok 25846
194: ok 25847
194: ok 25848
194: ok 25849
194: ok 25850
194: ok 25851
194: ok 25852
194: ok 25853
194: ok 25854
194: ok 25855
194: ok 25856
194: ok 25857
194: ok 25858
194: ok 25859
194: ok 25860
194: ok 25861
194: ok 25862
194: ok 25863
194: ok 25864
194: ok 25865
194: ok 25866
194: ok 25867
194: ok 25868
194: ok 25869
194: ok 25870
194: ok 25871
194: ok 25872
194: ok 25873
194: ok 25874
194: ok 25875
194: ok 25876
194: ok 25877
194: ok 25878
194: ok 25879
194: ok 25880
194: ok 25881
194: ok 25882
194: ok 25883
194: ok 25884
194: ok 25885
194: ok 25886
194: ok 25887
194: ok 25888
194: ok 25889
194: ok 25890
194: ok 25891
194: ok 25892
194: ok 25893
194: ok 25894
194: ok 25895
194: ok 25896
194: ok 25897
194: ok 25898
194: ok 25899
194: ok 25900
194: ok 25901
194: ok 25902
194: ok 25903
194: ok 25904
194: ok 25905
194: ok 25906
194: ok 25907
194: ok 25908
194: ok 25909
194: ok 25910
194: ok 25911
194: ok 25912
194: ok 25913
194: ok 25914
194: ok 25915
194: ok 25916
194: ok 25917
194: ok 25918
194: ok 25919
194: ok 25920
194: ok 25921
194: ok 25922
194: ok 25923
194: ok 25924
194: ok 25925
194: ok 25926
194: ok 25927
194: ok 25928
194: ok 25929
194: ok 25930
194: ok 25931
194: ok 25932
194: ok 25933
194: ok 25934
194: ok 25935
194: ok 25936
194: ok 25937
194: ok 25938
194: ok 25939
194: ok 25940
194: ok 25941
194: ok 25942
194: ok 25943
194: ok 25944
194: ok 25945
194: ok 25946
194: ok 25947
194: ok 25948
194: ok 25949
194: ok 25950
194: ok 25951
194: ok 25952
194: ok 25953
194: ok 25954
194: ok 25955
194: ok 25956
194: ok 25957
194: ok 25958
194: ok 25959
194: ok 25960
194: ok 25961
194: ok 25962
194: ok 25963
194: ok 25964
194: ok 25965
194: ok 25966
194: ok 25967
194: ok 25968
194: ok 25969
194: ok 25970
194: ok 25971
194: ok 25972
194: ok 25973
194: ok 25974
194: ok 25975
194: ok 25976
194: ok 25977
194: ok 25978
194: ok 25979
194: ok 25980
194: ok 25981
194: ok 25982
194: ok 25983
194: ok 25984
194: ok 25985
194: ok 25986
194: ok 25987
194: ok 25988
194: ok 25989
194: ok 25990
194: ok 25991
194: ok 25992
194: ok 25993
194: ok 25994
194: ok 25995
194: ok 25996
194: ok 25997
194: ok 25998
194: ok 25999
194: ok 26000
194: ok 26001
194: ok 26002
194: ok 26003
194: ok 26004
194: ok 26005
194: ok 26006
194: ok 26007
194: ok 26008
194: ok 26009
194: ok 26010
194: ok 26011
194: ok 26012
194: ok 26013
194: ok 26014
194: ok 26015
194: ok 26016
194: ok 26017
194: ok 26018
194: ok 26019
194: ok 26020
194: ok 26021
194: ok 26022
194: ok 26023
194: ok 26024
194: ok 26025
194: ok 26026
194: ok 26027
194: ok 26028
194: ok 26029
194: ok 26030
194: ok 26031
194: ok 26032
194: ok 26033
194: ok 26034
194: ok 26035
194: ok 26036
194: ok 26037
194: ok 26038
194: ok 26039
194: ok 26040
194: ok 26041
194: ok 26042
194: ok 26043
194: ok 26044
194: ok 26045
194: ok 26046
194: ok 26047
194: ok 26048
194: ok 26049
194: ok 26050
194: ok 26051
194: ok 26052
194: ok 26053
194: ok 26054
194: ok 26055
194: ok 26056
194: ok 26057
194: ok 26058
194: ok 26059
194: ok 26060
194: ok 26061
194: ok 26062
194: ok 26063
194: ok 26064
194: ok 26065
194: ok 26066
194: ok 26067
194: ok 26068
194: ok 26069
194: ok 26070
194: ok 26071
194: ok 26072
194: ok 26073
194: ok 26074
194: ok 26075
194: ok 26076
194: ok 26077
194: ok 26078
194: ok 26079
194: ok 26080
194: ok 26081
194: ok 26082
194: ok 26083
194: ok 26084
194: ok 26085
194: ok 26086
194: ok 26087
194: ok 26088
194: ok 26089
194: ok 26090
194: ok 26091
194: ok 26092
194: ok 26093
194: ok 26094
194: ok 26095
194: ok 26096
194: ok 26097
194: ok 26098
194: ok 26099
194: ok 26100
194: ok 26101
194: ok 26102
194: ok 26103
194: ok 26104
194: ok 26105
194: ok 26106
194: ok 26107
194: ok 26108
194: ok 26109
194: ok 26110
194: ok 26111
194: ok 26112
194: ok 26113
194: ok 26114
194: ok 26115
194: ok 26116
194: ok 26117
194: ok 26118
194: ok 26119
194: ok 26120
194: ok 26121
194: ok 26122
194: ok 26123
194: ok 26124
194: ok 26125
194: ok 26126
194: ok 26127
194: ok 26128
194: ok 26129
194: ok 26130
194: ok 26131
194: ok 26132
194: ok 26133
194: ok 26134
194: ok 26135
194: ok 26136
194: ok 26137
194: ok 26138
194: ok 26139
194: ok 26140
194: ok 26141
194: ok 26142
194: ok 26143
194: ok 26144
194: ok 26145
194: ok 26146
194: ok 26147
194: ok 26148
194: ok 26149
194: ok 26150
194: ok 26151
194: ok 26152
194: ok 26153
194: ok 26154
194: ok 26155
194: ok 26156
194: ok 26157
194: ok 26158
194: ok 26159
194: ok 26160
194: ok 26161
194: ok 26162
194: ok 26163
194: ok 26164
194: ok 26165
194: ok 26166
194: ok 26167
194: ok 26168
194: ok 26169
194: ok 26170
194: ok 26171
194: ok 26172
194: ok 26173
194: ok 26174
194: ok 26175
194: ok 26176
194: ok 26177
194: ok 26178
194: ok 26179
194: ok 26180
194: ok 26181
194: ok 26182
194: ok 26183
194: ok 26184
194: ok 26185
194: ok 26186
194: ok 26187
194: ok 26188
194: ok 26189
194: ok 26190
194: ok 26191
194: ok 26192
194: ok 26193
194: ok 26194
194: ok 26195
194: ok 26196
194: ok 26197
194: ok 26198
194: ok 26199
194: ok 26200
194: ok 26201
194: ok 26202
194: ok 26203
194: ok 26204
194: ok 26205
194: ok 26206
194: ok 26207
194: ok 26208
194: ok 26209
194: ok 26210
194: ok 26211
194: ok 26212
194: ok 26213
194: ok 26214
194: ok 26215
194: ok 26216
194: ok 26217
194: ok 26218
194: ok 26219
194: ok 26220
194: ok 26221
194: ok 26222
194: ok 26223
194: ok 26224
194: ok 26225
194: ok 26226
194: ok 26227
194: ok 26228
194: ok 26229
194: ok 26230
194: ok 26231
194: ok 26232
194: ok 26233
194: ok 26234
194: ok 26235
194: ok 26236
194: ok 26237
194: ok 26238
194: ok 26239
194: ok 26240
194: ok 26241
194: ok 26242
194: ok 26243
194: ok 26244
194: ok 26245
194: ok 26246
194: ok 26247
194: ok 26248
194: ok 26249
194: ok 26250
194: ok 26251
194: ok 26252
194: ok 26253
194: ok 26254
194: ok 26255
194: ok 26256
194: ok 26257
194: ok 26258
194: ok 26259
194: ok 26260
194: ok 26261
194: ok 26262
194: ok 26263
194: ok 26264
194: ok 26265
194: ok 26266
194: ok 26267
194: ok 26268
194: ok 26269
194: ok 26270
194: ok 26271
194: ok 26272
194: ok 26273
194: ok 26274
194: ok 26275
194: ok 26276
194: ok 26277
194: ok 26278
194: ok 26279
194: ok 26280
194: ok 26281
194: ok 26282
194: ok 26283
194: ok 26284
194: ok 26285
194: ok 26286
194: ok 26287
194: ok 26288
194: ok 26289
194: ok 26290
194: ok 26291
194: ok 26292
194: ok 26293
194: ok 26294
194: ok 26295
194: ok 26296
194: ok 26297
194: ok 26298
194: ok 26299
194: ok 26300
194: ok 26301
194: ok 26302
194: ok 26303
194: ok 26304
194: ok 26305
194: ok 26306
194: ok 26307
194: ok 26308
194: ok 26309
194: ok 26310
194: ok 26311
194: ok 26312
194: ok 26313
194: ok 26314
194: ok 26315
194: ok 26316
194: ok 26317
194: ok 26318
194: ok 26319
194: ok 26320
194: ok 26321
194: ok 26322
194: ok 26323
194: ok 26324
194: ok 26325
194: ok 26326
194: ok 26327
194: ok 26328
194: ok 26329
194: ok 26330
194: ok 26331
194: ok 26332
194: ok 26333
194: ok 26334
194: ok 26335
194: ok 26336
194: ok 26337
194: ok 26338
194: ok 26339
194: ok 26340
194: ok 26341
194: ok 26342
194: ok 26343
194: ok 26344
194: ok 26345
194: ok 26346
194: ok 26347
194: ok 26348
194: ok 26349
194: ok 26350
194: ok 26351
194: ok 26352
194: ok 26353
194: ok 26354
194: ok 26355
194: ok 26356
194: ok 26357
194: ok 26358
194: ok 26359
194: ok 26360
194: ok 26361
194: ok 26362
194: ok 26363
194: ok 26364
194: ok 26365
194: ok 26366
194: ok 26367
194: ok 26368
194: ok 26369
194: ok 26370
194: ok 26371
194: ok 26372
194: ok 26373
194: ok 26374
194: ok 26375
194: ok 26376
194: ok 26377
194: ok 26378
194: ok 26379
194: ok 26380
194: ok 26381
194: ok 26382
194: ok 26383
194: ok 26384
194: ok 26385
194: ok 26386
194: ok 26387
194: ok 26388
194: ok 26389
194: ok 26390
194: ok 26391
194: ok 26392
194: ok 26393
194: ok 26394
194: ok 26395
194: ok 26396
194: ok 26397
194: ok 26398
194: ok 26399
194: ok 26400
194: ok 26401
194: ok 26402
194: ok 26403
194: ok 26404
194: ok 26405
194: ok 26406
194: ok 26407
194: ok 26408
194: ok 26409
194: ok 26410
194: ok 26411
194: ok 26412
194: ok 26413
194: ok 26414
194: ok 26415
194: ok 26416
194: ok 26417
194: ok 26418
194: ok 26419
194: ok 26420
194: ok 26421
194: ok 26422
194: ok 26423
194: ok 26424
194: ok 26425
194: ok 26426
194: ok 26427
194: ok 26428
194: ok 26429
194: ok 26430
194: ok 26431
194: ok 26432
194: ok 26433
194: ok 26434
194: ok 26435
194: ok 26436
194: ok 26437
194: ok 26438
194: ok 26439
194: ok 26440
194: ok 26441
194: ok 26442
194: ok 26443
194: ok 26444
194: ok 26445
194: ok 26446
194: ok 26447
194: ok 26448
194: ok 26449
194: ok 26450
194: ok 26451
194: ok 26452
194: ok 26453
194: ok 26454
194: ok 26455
194: ok 26456
194: ok 26457
194: ok 26458
194: ok 26459
194: ok 26460
194: ok 26461
194: ok 26462
194: ok 26463
194: ok 26464
194: ok 26465
194: ok 26466
194: ok 26467
194: ok 26468
194: ok 26469
194: ok 26470
194: ok 26471
194: ok 26472
194: ok 26473
194: ok 26474
194: ok 26475
194: ok 26476
194: ok 26477
194: ok 26478
194: ok 26479
194: ok 26480
194: ok 26481
194: ok 26482
194: ok 26483
194: ok 26484
194: ok 26485
194: ok 26486
194: ok 26487
194: ok 26488
194: ok 26489
194: ok 26490
194: ok 26491
194: ok 26492
194: ok 26493
194: ok 26494
194: ok 26495
194: ok 26496
194: ok 26497
194: ok 26498
194: ok 26499
194: ok 26500
194: ok 26501
194: ok 26502
194: ok 26503
194: ok 26504
194: ok 26505
194: ok 26506
194: ok 26507
194: ok 26508
194: ok 26509
194: ok 26510
194: ok 26511
194: ok 26512
194: ok 26513
194: ok 26514
194: ok 26515
194: ok 26516
194: ok 26517
194: ok 26518
194: ok 26519
194: ok 26520
194: ok 26521
194: ok 26522
194: ok 26523
194: ok 26524
194: ok 26525
194: ok 26526
194: ok 26527
194: ok 26528
194: ok 26529
194: ok 26530
194: ok 26531
194: ok 26532
194: ok 26533
194: ok 26534
194: ok 26535
194: ok 26536
194: ok 26537
194: ok 26538
194: ok 26539
194: ok 26540
194: ok 26541
194: ok 26542
194: ok 26543
194: ok 26544
194: ok 26545
194: ok 26546
194: ok 26547
194: ok 26548
194: ok 26549
194: ok 26550
194: ok 26551
194: ok 26552
194: ok 26553
194: ok 26554
194: ok 26555
194: ok 26556
194: ok 26557
194: ok 26558
194: ok 26559
194: ok 26560
194: ok 26561
194: ok 26562
194: ok 26563
194: ok 26564
194: ok 26565
194: ok 26566
194: ok 26567
194: ok 26568
194: ok 26569
194: ok 26570
194: ok 26571
194: ok 26572
194: ok 26573
194: ok 26574
194: ok 26575
194: ok 26576
194: ok 26577
194: ok 26578
194: ok 26579
194: ok 26580
194: ok 26581
194: ok 26582
194: ok 26583
194: ok 26584
194: ok 26585
194: ok 26586
194: ok 26587
194: ok 26588
194: ok 26589
194: ok 26590
194: ok 26591
194: ok 26592
194: ok 26593
194: ok 26594
194: ok 26595
194: ok 26596
194: ok 26597
194: ok 26598
194: ok 26599
194: ok 26600
194: ok 26601
194: ok 26602
194: ok 26603
194: ok 26604
194: ok 26605
194: ok 26606
194: ok 26607
194: ok 26608
194: ok 26609
194: ok 26610
194: ok 26611
194: ok 26612
194: ok 26613
194: ok 26614
194: ok 26615
194: ok 26616
194: ok 26617
194: ok 26618
194: ok 26619
194: ok 26620
194: ok 26621
194: ok 26622
194: ok 26623
194: ok 26624
194: ok 26625
194: ok 26626
194: ok 26627
194: ok 26628
194: ok 26629
194: ok 26630
194: ok 26631
194: ok 26632
194: ok 26633
194: ok 26634
194: ok 26635
194: ok 26636
194: ok 26637
194: ok 26638
194: ok 26639
194: ok 26640
194: ok 26641
194: ok 26642
194: ok 26643
194: ok 26644
194: ok 26645
194: ok 26646
194: ok 26647
194: ok 26648
194: ok 26649
194: ok 26650
194: ok 26651
194: ok 26652
194: ok 26653
194: ok 26654
194: ok 26655
194: ok 26656
194: ok 26657
194: ok 26658
194: ok 26659
194: ok 26660
194: ok 26661
194: ok 26662
194: ok 26663
194: ok 26664
194: ok 26665
194: ok 26666
194: ok 26667
194: ok 26668
194: ok 26669
194: ok 26670
194: ok 26671
194: ok 26672
194: ok 26673
194: ok 26674
194: ok 26675
194: ok 26676
194: ok 26677
194: ok 26678
194: ok 26679
194: ok 26680
194: ok 26681
194: ok 26682
194: ok 26683
194: ok 26684
194: ok 26685
194: ok 26686
194: ok 26687
194: ok 26688
194: ok 26689
194: ok 26690
194: ok 26691
194: ok 26692
194: ok 26693
194: ok 26694
194: ok 26695
194: ok 26696
194: ok 26697
194: ok 26698
194: ok 26699
194: ok 26700
194: ok 26701
194: ok 26702
194: ok 26703
194: ok 26704
194: ok 26705
194: ok 26706
194: ok 26707
194: ok 26708
194: ok 26709
194: ok 26710
194: ok 26711
194: ok 26712
194: ok 26713
194: ok 26714
194: ok 26715
194: ok 26716
194: ok 26717
194: ok 26718
194: ok 26719
194: ok 26720
194: ok 26721
194: ok 26722
194: ok 26723
194: ok 26724
194: ok 26725
194: ok 26726
194: ok 26727
194: ok 26728
194: ok 26729
194: ok 26730
194: ok 26731
194: ok 26732
194: ok 26733
194: ok 26734
194: ok 26735
194: ok 26736
194: ok 26737
194: ok 26738
194: ok 26739
194: ok 26740
194: ok 26741
194: ok 26742
194: ok 26743
194: ok 26744
194: ok 26745
194: ok 26746
194: ok 26747
194: ok 26748
194: ok 26749
194: ok 26750
194: ok 26751
194: ok 26752
194: ok 26753
194: ok 26754
194: ok 26755
194: ok 26756
194: ok 26757
194: ok 26758
194: ok 26759
194: ok 26760
194: ok 26761
194: ok 26762
194: ok 26763
194: ok 26764
194: ok 26765
194: ok 26766
194: ok 26767
194: ok 26768
194: ok 26769
194: ok 26770
194: ok 26771
194: ok 26772
194: ok 26773
194: ok 26774
194: ok 26775
194: ok 26776
194: ok 26777
194: ok 26778
194: ok 26779
194: ok 26780
194: ok 26781
194: ok 26782
194: ok 26783
194: ok 26784
194: ok 26785
194: ok 26786
194: ok 26787
194: ok 26788
194: ok 26789
194: ok 26790
194: ok 26791
194: ok 26792
194: ok 26793
194: ok 26794
194: ok 26795
194: ok 26796
194: ok 26797
194: ok 26798
194: ok 26799
194: ok 26800
194: ok 26801
194: ok 26802
194: ok 26803
194: ok 26804
194: ok 26805
194: ok 26806
194: ok 26807
194: ok 26808
194: ok 26809
194: ok 26810
194: ok 26811
194: ok 26812
194: ok 26813
194: ok 26814
194: ok 26815
194: ok 26816
194: ok 26817
194: ok 26818
194: ok 26819
194: ok 26820
194: ok 26821
194: ok 26822
194: ok 26823
194: ok 26824
194: ok 26825
194: ok 26826
194: ok 26827
194: ok 26828
194: ok 26829
194: ok 26830
194: ok 26831
194: ok 26832
194: ok 26833
194: ok 26834
194: ok 26835
194: ok 26836
194: ok 26837
194: ok 26838
194: ok 26839
194: ok 26840
194: ok 26841
194: ok 26842
194: ok 26843
194: ok 26844
194: ok 26845
194: ok 26846
194: ok 26847
194: ok 26848
194: ok 26849
194: ok 26850
194: ok 26851
194: ok 26852
194: ok 26853
194: ok 26854
194: ok 26855
194: ok 26856
194: ok 26857
194: ok 26858
194: ok 26859
194: ok 26860
194: ok 26861
194: ok 26862
194: ok 26863
194: ok 26864
194: ok 26865
194: ok 26866
194: ok 26867
194: ok 26868
194: ok 26869
194: ok 26870
194: ok 26871
194: ok 26872
194: ok 26873
194: ok 26874
194: ok 26875
194: ok 26876
194: ok 26877
194: ok 26878
194: ok 26879
194: ok 26880
194: ok 26881
194: ok 26882
194: ok 26883
194: ok 26884
194: ok 26885
194: ok 26886
194: ok 26887
194: ok 26888
194: ok 26889
194: ok 26890
194: ok 26891
194: ok 26892
194: ok 26893
194: ok 26894
194: ok 26895
194: ok 26896
194: ok 26897
194: ok 26898
194: ok 26899
194: ok 26900
194: ok 26901
194: ok 26902
194: ok 26903
194: ok 26904
194: ok 26905
194: ok 26906
194: ok 26907
194: ok 26908
194: ok 26909
194: ok 26910
194: ok 26911
194: ok 26912
194: ok 26913
194: ok 26914
194: ok 26915
194: ok 26916
194: ok 26917
194: ok 26918
194: ok 26919
194: ok 26920
194: ok 26921
194: ok 26922
194: ok 26923
194: ok 26924
194: ok 26925
194: ok 26926
194: ok 26927
194: ok 26928
194: ok 26929
194: ok 26930
194: ok 26931
194: ok 26932
194: ok 26933
194: ok 26934
194: ok 26935
194: ok 26936
194: ok 26937
194: ok 26938
194: ok 26939
194: ok 26940
194: ok 26941
194: ok 26942
194: ok 26943
194: ok 26944
194: ok 26945
194: ok 26946
194: ok 26947
194: ok 26948
194: ok 26949
194: ok 26950
194: ok 26951
194: ok 26952
194: ok 26953
194: ok 26954
194: ok 26955
194: ok 26956
194: ok 26957
194: ok 26958
194: ok 26959
194: ok 26960
194: ok 26961
194: ok 26962
194: ok 26963
194: ok 26964
194: ok 26965
194: ok 26966
194: ok 26967
194: ok 26968
194: ok 26969
194: ok 26970
194: ok 26971
194: ok 26972
194: ok 26973
194: ok 26974
194: ok 26975
194: ok 26976
194: ok 26977
194: ok 26978
194: ok 26979
194: ok 26980
194: ok 26981
194: ok 26982
194: ok 26983
194: ok 26984
194: ok 26985
194: ok 26986
194: ok 26987
194: ok 26988
194: ok 26989
194: ok 26990
194: ok 26991
194: ok 26992
194: ok 26993
194: ok 26994
194: ok 26995
194: ok 26996
194: ok 26997
194: ok 26998
194: ok 26999
194: ok 27000
194: ok 27001
194: ok 27002
194: ok 27003
194: ok 27004
194: ok 27005
194: ok 27006
194: ok 27007
194: ok 27008
194: ok 27009
194: ok 27010
194: ok 27011
194: ok 27012
194: ok 27013
194: ok 27014
194: ok 27015
194: ok 27016
194: ok 27017
194: ok 27018
194: ok 27019
194: ok 27020
194: ok 27021
194: ok 27022
194: ok 27023
194: ok 27024
194: ok 27025
194: ok 27026
194: ok 27027
194: ok 27028
194: ok 27029
194: ok 27030
194: ok 27031
194: ok 27032
194: ok 27033
194: ok 27034
194: ok 27035
194: ok 27036
194: ok 27037
194: ok 27038
194: ok 27039
194: ok 27040
194: ok 27041
194: ok 27042
194: ok 27043
194: ok 27044
194: ok 27045
194: ok 27046
194: ok 27047
194: ok 27048
194: ok 27049
194: ok 27050
194: ok 27051
194: ok 27052
194: ok 27053
194: ok 27054
194: ok 27055
194: ok 27056
194: ok 27057
194: ok 27058
194: ok 27059
194: ok 27060
194: ok 27061
194: ok 27062
194: ok 27063
194: ok 27064
194: ok 27065
194: ok 27066
194: ok 27067
194: ok 27068
194: ok 27069
194: ok 27070
194: ok 27071
194: ok 27072
194: ok 27073
194: ok 27074
194: ok 27075
194: ok 27076
194: ok 27077
194: ok 27078
194: ok 27079
194: ok 27080
194: ok 27081
194: ok 27082
194: ok 27083
194: ok 27084
194: ok 27085
194: ok 27086
194: ok 27087
194: ok 27088
194: ok 27089
194: ok 27090
194: ok 27091
194: ok 27092
194: ok 27093
194: ok 27094
194: ok 27095
194: ok 27096
194: ok 27097
194: ok 27098
194: ok 27099
194: ok 27100
194: ok 27101
194: ok 27102
194: ok 27103
194: ok 27104
194: ok 27105
194: ok 27106
194: ok 27107
194: ok 27108
194: ok 27109
194: ok 27110
194: ok 27111
194: ok 27112
194: ok 27113
194: ok 27114
194: ok 27115
194: ok 27116
194: ok 27117
194: ok 27118
194: ok 27119
194: ok 27120
194: ok 27121
194: ok 27122
194: ok 27123
194: ok 27124
194: ok 27125
194: ok 27126
194: ok 27127
194: ok 27128
194: ok 27129
194: ok 27130
194: ok 27131
194: ok 27132
194: ok 27133
194: ok 27134
194: ok 27135
194: ok 27136
194: ok 27137
194: ok 27138
194: ok 27139
194: ok 27140
194: ok 27141
194: ok 27142
194: ok 27143
194: ok 27144
194: ok 27145
194: ok 27146
194: ok 27147
194: ok 27148
194: ok 27149
194: ok 27150
194: ok 27151
194: ok 27152
194: ok 27153
194: ok 27154
194: ok 27155
194: ok 27156
194: ok 27157
194: ok 27158
194: ok 27159
194: ok 27160
194: ok 27161
194: ok 27162
194: ok 27163
194: ok 27164
194: ok 27165
194: ok 27166
194: ok 27167
194: ok 27168
194: ok 27169
194: ok 27170
194: ok 27171
194: ok 27172
194: ok 27173
194: ok 27174
194: ok 27175
194: ok 27176
194: ok 27177
194: ok 27178
194: ok 27179
194: ok 27180
194: ok 27181
194: ok 27182
194: ok 27183
194: ok 27184
194: ok 27185
194: ok 27186
194: ok 27187
194: ok 27188
194: ok 27189
194: ok 27190
194: ok 27191
194: ok 27192
194: ok 27193
194: ok 27194
194: ok 27195
194: ok 27196
194: ok 27197
194: ok 27198
194: ok 27199
194: ok 27200
194: ok 27201
194: ok 27202
194: ok 27203
194: ok 27204
194: ok 27205
194: ok 27206
194: ok 27207
194: ok 27208
194: ok 27209
194: ok 27210
194: ok 27211
194: ok 27212
194: ok 27213
194: ok 27214
194: ok 27215
194: ok 27216
194: ok 27217
194: ok 27218
194: ok 27219
194: ok 27220
194: ok 27221
194: ok 27222
194: ok 27223
194: ok 27224
194: ok 27225
194: ok 27226
194: ok 27227
194: ok 27228
194: ok 27229
194: ok 27230
194: ok 27231
194: ok 27232
194: ok 27233
194: ok 27234
194: ok 27235
194: ok 27236
194: ok 27237
194: ok 27238
194: ok 27239
194: ok 27240
194: ok 27241
194: ok 27242
194: ok 27243
194: ok 27244
194: ok 27245
194: ok 27246
194: ok 27247
194: ok 27248
194: ok 27249
194: ok 27250
194: ok 27251
194: ok 27252
194: ok 27253
194: ok 27254
194: ok 27255
194: ok 27256
194: ok 27257
194: ok 27258
194: ok 27259
194: ok 27260
194: ok 27261
194: ok 27262
194: ok 27263
194: ok 27264
194: ok 27265
194: ok 27266
194: ok 27267
194: ok 27268
194: ok 27269
194: ok 27270
194: ok 27271
194: ok 27272
194: ok 27273
194: ok 27274
194: ok 27275
194: ok 27276
194: ok 27277
194: ok 27278
194: ok 27279
194: ok 27280
194: ok 27281
194: ok 27282
194: ok 27283
194: ok 27284
194: ok 27285
194: ok 27286
194: ok 27287
194: ok 27288
194: ok 27289
194: ok 27290
194: ok 27291
194: ok 27292
194: ok 27293
194: ok 27294
194: ok 27295
194: ok 27296
194: ok 27297
194: ok 27298
194: ok 27299
194: ok 27300
194: ok 27301
194: ok 27302
194: ok 27303
194: ok 27304
194: ok 27305
194: ok 27306
194: ok 27307
194: ok 27308
194: ok 27309
194: ok 27310
194: ok 27311
194: ok 27312
194: ok 27313
194: ok 27314
194: ok 27315
194: ok 27316
194: ok 27317
194: ok 27318
194: ok 27319
194: ok 27320
194: ok 27321
194: ok 27322
194: ok 27323
194: ok 27324
194: ok 27325
194: ok 27326
194: ok 27327
194: ok 27328
194: ok 27329
194: ok 27330
194: ok 27331
194: ok 27332
194: ok 27333
194: ok 27334
194: ok 27335
194: ok 27336
194: ok 27337
194: ok 27338
194: ok 27339
194: ok 27340
194: ok 27341
194: ok 27342
194: ok 27343
194: ok 27344
194: ok 27345
194: ok 27346
194: ok 27347
194: ok 27348
194: ok 27349
194: ok 27350
194: ok 27351
194: ok 27352
194: ok 27353
194: ok 27354
194: ok 27355
194: ok 27356
194: ok 27357
194: ok 27358
194: ok 27359
194: ok 27360
194: ok 27361
194: ok 27362
194: ok 27363
194: ok 27364
194: ok 27365
194: ok 27366
194: ok 27367
194: ok 27368
194: ok 27369
194: ok 27370
194: ok 27371
194: ok 27372
194: ok 27373
194: ok 27374
194: ok 27375
194: ok 27376
194: ok 27377
194: ok 27378
194: ok 27379
194: ok 27380
194: ok 27381
194: ok 27382
194: ok 27383
194: ok 27384
194: ok 27385
194: ok 27386
194: ok 27387
194: ok 27388
194: ok 27389
194: ok 27390
194: ok 27391
194: ok 27392
194: ok 27393
194: ok 27394
194: ok 27395
194: ok 27396
194: ok 27397
194: ok 27398
194: ok 27399
194: ok 27400
194: ok 27401
194: ok 27402
194: ok 27403
194: ok 27404
194: ok 27405
194: ok 27406
194: ok 27407
194: ok 27408
194: ok 27409
194: ok 27410
194: ok 27411
194: ok 27412
194: ok 27413
194: ok 27414
194: ok 27415
194: ok 27416
194: ok 27417
194: ok 27418
194: ok 27419
194: ok 27420
194: ok 27421
194: ok 27422
194: ok 27423
194: ok 27424
194: ok 27425
194: ok 27426
194: ok 27427
194: ok 27428
194: ok 27429
194: ok 27430
194: ok 27431
194: ok 27432
194: ok 27433
194: ok 27434
194: ok 27435
194: ok 27436
194: ok 27437
194: ok 27438
194: ok 27439
194: ok 27440
194: ok 27441
194: ok 27442
194: ok 27443
194: ok 27444
194: ok 27445
194: ok 27446
194: ok 27447
194: ok 27448
194: ok 27449
194: ok 27450
194: ok 27451
194: ok 27452
194: ok 27453
194: ok 27454
194: ok 27455
194: ok 27456
194: ok 27457
194: ok 27458
194: ok 27459
194: ok 27460
194: ok 27461
194: ok 27462
194: ok 27463
194: ok 27464
194: ok 27465
194: ok 27466
194: ok 27467
194: ok 27468
194: ok 27469
194: ok 27470
194: ok 27471
194: ok 27472
194: ok 27473
194: ok 27474
194: ok 27475
194: ok 27476
194: ok 27477
194: ok 27478
194: ok 27479
194: ok 27480
194: ok 27481
194: ok 27482
194: ok 27483
194: ok 27484
194: ok 27485
194: ok 27486
194: ok 27487
194: ok 27488
194: ok 27489
194: ok 27490
194: ok 27491
194: ok 27492
194: ok 27493
194: ok 27494
194: ok 27495
194: ok 27496
194: ok 27497
194: ok 27498
194: ok 27499
194: ok 27500
194: ok 27501
194: ok 27502
194: ok 27503
194: ok 27504
194: ok 27505
194: ok 27506
194: ok 27507
194: ok 27508
194: ok 27509
194: ok 27510
194: ok 27511
194: ok 27512
194: ok 27513
194: ok 27514
194: ok 27515
194: ok 27516
194: ok 27517
194: ok 27518
194: ok 27519
194: ok 27520
194: ok 27521
194: ok 27522
194: ok 27523
194: ok 27524
194: ok 27525
194: ok 27526
194: ok 27527
194: ok 27528
194: ok 27529
194: ok 27530
194: ok 27531
194: ok 27532
194: ok 27533
194: ok 27534
194: ok 27535
194: ok 27536
194: ok 27537
194: ok 27538
194: ok 27539
194: ok 27540
194: ok 27541
194: ok 27542
194: ok 27543
194: ok 27544
194: ok 27545
194: ok 27546
194: ok 27547
194: ok 27548
194: ok 27549
194: ok 27550
194: ok 27551
194: ok 27552
194: ok 27553
194: ok 27554
194: ok 27555
194: ok 27556
194: ok 27557
194: ok 27558
194: ok 27559
194: ok 27560
194: ok 27561
194: ok 27562
194: ok 27563
194: ok 27564
194: ok 27565
194: ok 27566
194: ok 27567
194: ok 27568
194: ok 27569
194: ok 27570
194: ok 27571
194: ok 27572
194: ok 27573
194: ok 27574
194: ok 27575
194: ok 27576
194: ok 27577
194: ok 27578
194: ok 27579
194: ok 27580
194: ok 27581
194: ok 27582
194: ok 27583
194: ok 27584
194: ok 27585
194: ok 27586
194: ok 27587
194: ok 27588
194: ok 27589
194: ok 27590
194: ok 27591
194: ok 27592
194: ok 27593
194: ok 27594
194: ok 27595
194: ok 27596
194: ok 27597
194: ok 27598
194: ok 27599
194: ok 27600
194: ok 27601
194: ok 27602
194: ok 27603
194: ok 27604
194: ok 27605
194: ok 27606
194: ok 27607
194: ok 27608
194: ok 27609
194: ok 27610
194: ok 27611
194: ok 27612
194: ok 27613
194: ok 27614
194: ok 27615
194: ok 27616
194: ok 27617
194: ok 27618
194: ok 27619
194: ok 27620
194: ok 27621
194: ok 27622
194: ok 27623
194: ok 27624
194: ok 27625
194: ok 27626
194: ok 27627
194: ok 27628
194: ok 27629
194: ok 27630
194: ok 27631
194: ok 27632
194: ok 27633
194: ok 27634
194: ok 27635
194: ok 27636
194: ok 27637
194: ok 27638
194: ok 27639
194: ok 27640
194: ok 27641
194: ok 27642
194: ok 27643
194: ok 27644
194: ok 27645
194: ok 27646
194: ok 27647
194: ok 27648
194: ok 27649
194: ok 27650
194: ok 27651
194: ok 27652
194: ok 27653
194: ok 27654
194: ok 27655
194: ok 27656
194: ok 27657
194: ok 27658
194: ok 27659
194: ok 27660
194: ok 27661
194: ok 27662
194: ok 27663
194: ok 27664
194: ok 27665
194: ok 27666
194: ok 27667
194: ok 27668
194: ok 27669
194: ok 27670
194: ok 27671
194: ok 27672
194: ok 27673
194: ok 27674
194: ok 27675
194: ok 27676
194: ok 27677
194: ok 27678
194: ok 27679
194: ok 27680
194: ok 27681
194: ok 27682
194: ok 27683
194: ok 27684
194: ok 27685
194: ok 27686
194: ok 27687
194: ok 27688
194: ok 27689
194: ok 27690
194: ok 27691
194: ok 27692
194: ok 27693
194: ok 27694
194: ok 27695
194: ok 27696
194: ok 27697
194: ok 27698
194: ok 27699
194: ok 27700
194: ok 27701
194: ok 27702
194: ok 27703
194: ok 27704
194: ok 27705
194: ok 27706
194: ok 27707
194: ok 27708
194: ok 27709
194: ok 27710
194: ok 27711
194: ok 27712
194: ok 27713
194: ok 27714
194: ok 27715
194: ok 27716
194: ok 27717
194: ok 27718
194: ok 27719
194: ok 27720
194: ok 27721
194: ok 27722
194: ok 27723
194: ok 27724
194: ok 27725
194: ok 27726
194: ok 27727
194: ok 27728
194: ok 27729
194: ok 27730
194: ok 27731
194: ok 27732
194: ok 27733
194: ok 27734
194: ok 27735
194: ok 27736
194: ok 27737
194: ok 27738
194: ok 27739
194: ok 27740
194: ok 27741
194: ok 27742
194: ok 27743
194: ok 27744
194: ok 27745
194: ok 27746
194: ok 27747
194: ok 27748
194: ok 27749
194: ok 27750
194: ok 27751
194: ok 27752
194: ok 27753
194: ok 27754
194: ok 27755
194: ok 27756
194: ok 27757
194: ok 27758
194: ok 27759
194: ok 27760
194: ok 27761
194: ok 27762
194: ok 27763
194: ok 27764
194: ok 27765
194: ok 27766
194: ok 27767
194: ok 27768
194: ok 27769
194: ok 27770
194: ok 27771
194: ok 27772
194: ok 27773
194: ok 27774
194: ok 27775
194: ok 27776
194: ok 27777
194: ok 27778
194: ok 27779
194: ok 27780
194: ok 27781
194: ok 27782
194: ok 27783
194: ok 27784
194: ok 27785
194: ok 27786
194: ok 27787
194: ok 27788
194: ok 27789
194: ok 27790
194: ok 27791
194: ok 27792
194: ok 27793
194: ok 27794
194: ok 27795
194: ok 27796
194: ok 27797
194: ok 27798
194: ok 27799
194: ok 27800
194: ok 27801
194: ok 27802
194: ok 27803
194: ok 27804
194: ok 27805
194: ok 27806
194: ok 27807
194: ok 27808
194: ok 27809
194: ok 27810
194: ok 27811
194: ok 27812
194: ok 27813
194: ok 27814
194: ok 27815
194: ok 27816
194: ok 27817
194: ok 27818
194: ok 27819
194: ok 27820
194: ok 27821
194: ok 27822
194: ok 27823
194: ok 27824
194: ok 27825
194: ok 27826
194: ok 27827
194: ok 27828
194: ok 27829
194: ok 27830
194: ok 27831
194: ok 27832
194: ok 27833
194: ok 27834
194: ok 27835
194: ok 27836
194: ok 27837
194: ok 27838
194: ok 27839
194: ok 27840
194: ok 27841
194: ok 27842
194: ok 27843
194: ok 27844
194: ok 27845
194: ok 27846
194: ok 27847
194: ok 27848
194: ok 27849
194: ok 27850
194: ok 27851
194: ok 27852
194: ok 27853
194: ok 27854
194: ok 27855
194: ok 27856
194: ok 27857
194: ok 27858
194: ok 27859
194: ok 27860
194: ok 27861
194: ok 27862
194: ok 27863
194: ok 27864
194: ok 27865
194: ok 27866
194: ok 27867
194: ok 27868
194: ok 27869
194: ok 27870
194: ok 27871
194: ok 27872
194: ok 27873
194: ok 27874
194: ok 27875
194: ok 27876
194: ok 27877
194: ok 27878
194: ok 27879
194: ok 27880
194: ok 27881
194: ok 27882
194: ok 27883
194: ok 27884
194: ok 27885
194: ok 27886
194: ok 27887
194: ok 27888
194: ok 27889
194: ok 27890
194: ok 27891
194: ok 27892
194: ok 27893
194: ok 27894
194: ok 27895
194: ok 27896
194: ok 27897
194: ok 27898
194: ok 27899
194: ok 27900
194: ok 27901
194: ok 27902
194: ok 27903
194: ok 27904
194: ok 27905
194: ok 27906
194: ok 27907
194: ok 27908
194: ok 27909
194: ok 27910
194: ok 27911
194: ok 27912
194: ok 27913
194: ok 27914
194: ok 27915
194: ok 27916
194: ok 27917
194: ok 27918
194: ok 27919
194: ok 27920
194: ok 27921
194: ok 27922
194: ok 27923
194: ok 27924
194: ok 27925
194: ok 27926
194: ok 27927
194: ok 27928
194: ok 27929
194: ok 27930
194: ok 27931
194: ok 27932
194: ok 27933
194: ok 27934
194: ok 27935
194: ok 27936
194: ok 27937
194: ok 27938
194: ok 27939
194: ok 27940
194: ok 27941
194: ok 27942
194: ok 27943
194: ok 27944
194: ok 27945
194: ok 27946
194: ok 27947
194: ok 27948
194: ok 27949
194: ok 27950
194: ok 27951
194: ok 27952
194: ok 27953
194: ok 27954
194: ok 27955
194: ok 27956
194: ok 27957
194: ok 27958
194: ok 27959
194: ok 27960
194: ok 27961
194: ok 27962
194: ok 27963
194: ok 27964
194: ok 27965
194: ok 27966
194: ok 27967
194: ok 27968
194: ok 27969
194: ok 27970
194: ok 27971
194: ok 27972
194: ok 27973
194: ok 27974
194: ok 27975
194: ok 27976
194: ok 27977
194: ok 27978
194: ok 27979
194: ok 27980
194: ok 27981
194: ok 27982
194: ok 27983
194: ok 27984
194: ok 27985
194: ok 27986
194: ok 27987
194: ok 27988
194: ok 27989
194: ok 27990
194: ok 27991
194: ok 27992
194: ok 27993
194: ok 27994
194: ok 27995
194: ok 27996
194: ok 27997
194: ok 27998
194: ok 27999
194: ok 28000
194: ok 28001
194: ok 28002
194: ok 28003
194: ok 28004
194: ok 28005
194: ok 28006
194: ok 28007
194: ok 28008
194: ok 28009
194: ok 28010
194: ok 28011
194: ok 28012
194: ok 28013
194: ok 28014
194: ok 28015
194: ok 28016
194: ok 28017
194: ok 28018
194: ok 28019
194: ok 28020
194: ok 28021
194: ok 28022
194: ok 28023
194: ok 28024
194: ok 28025
194: ok 28026
194: ok 28027
194: ok 28028
194: ok 28029
194: ok 28030
194: ok 28031
194: ok 28032
194: ok 28033
194: ok 28034
194: ok 28035
194: ok 28036
194: ok 28037
194: ok 28038
194: ok 28039
194: ok 28040
194: ok 28041
194: ok 28042
194: ok 28043
194: ok 28044
194: ok 28045
194: ok 28046
194: ok 28047
194: ok 28048
194: ok 28049
194: ok 28050
194: ok 28051
194: ok 28052
194: ok 28053
194: ok 28054
194: ok 28055
194: ok 28056
194: ok 28057
194: ok 28058
194: ok 28059
194: ok 28060
194: ok 28061
194: ok 28062
194: ok 28063
194: ok 28064
194: ok 28065
194: ok 28066
194: ok 28067
194: ok 28068
194: ok 28069
194: ok 28070
194: ok 28071
194: ok 28072
194: ok 28073
194: ok 28074
194: ok 28075
194: ok 28076
194: ok 28077
194: ok 28078
194: ok 28079
194: ok 28080
194: ok 28081
194: ok 28082
194: ok 28083
194: ok 28084
194: ok 28085
194: ok 28086
194: ok 28087
194: ok 28088
194: ok 28089
194: ok 28090
194: ok 28091
194: ok 28092
194: ok 28093
194: ok 28094
194: ok 28095
194: ok 28096
194: ok 28097
194: ok 28098
194: ok 28099
194: ok 28100
194: ok 28101
194: ok 28102
194: ok 28103
194: ok 28104
194: ok 28105
194: ok 28106
194: ok 28107
194: ok 28108
194: ok 28109
194: ok 28110
194: ok 28111
194: ok 28112
194: ok 28113
194: ok 28114
194: ok 28115
194: ok 28116
194: ok 28117
194: ok 28118
194: ok 28119
194: ok 28120
194: ok 28121
194: ok 28122
194: ok 28123
194: ok 28124
194: ok 28125
194: ok 28126
194: ok 28127
194: ok 28128
194: ok 28129
194: ok 28130
194: ok 28131
194: ok 28132
194: ok 28133
194: ok 28134
194: ok 28135
194: ok 28136
194: ok 28137
194: ok 28138
194: ok 28139
194: ok 28140
194: ok 28141
194: ok 28142
194: ok 28143
194: ok 28144
194: ok 28145
194: ok 28146
194: ok 28147
194: ok 28148
194: ok 28149
194: ok 28150
194: ok 28151
194: ok 28152
194: ok 28153
194: ok 28154
194: ok 28155
194: ok 28156
194: ok 28157
194: ok 28158
194: ok 28159
194: ok 28160
194: ok 28161
194: ok 28162
194: ok 28163
194: ok 28164
194: ok 28165
194: ok 28166
194: ok 28167
194: ok 28168
194: ok 28169
194: ok 28170
194: ok 28171
194: ok 28172
194: ok 28173
194: ok 28174
194: ok 28175
194: ok 28176
194: ok 28177
194: ok 28178
194: ok 28179
194: ok 28180
194: ok 28181
194: ok 28182
194: ok 28183
194: ok 28184
194: ok 28185
194: ok 28186
194: ok 28187
194: ok 28188
194: ok 28189
194: ok 28190
194: ok 28191
194: ok 28192
194: ok 28193
194: ok 28194
194: ok 28195
194: ok 28196
194: ok 28197
194: ok 28198
194: ok 28199
194: ok 28200
194: ok 28201
194: ok 28202
194: ok 28203
194: ok 28204
194: ok 28205
194: ok 28206
194: ok 28207
194: ok 28208
194: ok 28209
194: ok 28210
194: ok 28211
194: ok 28212
194: ok 28213
194: ok 28214
194: ok 28215
194: ok 28216
194: ok 28217
194: ok 28218
194: ok 28219
194: ok 28220
194: ok 28221
194: ok 28222
194: ok 28223
194: ok 28224
194: ok 28225
194: ok 28226
194: ok 28227
194: ok 28228
194: ok 28229
194: ok 28230
194: ok 28231
194: ok 28232
194: ok 28233
194: ok 28234
194: ok 28235
194: ok 28236
194: ok 28237
194: ok 28238
194: ok 28239
194: ok 28240
194: ok 28241
194: ok 28242
194: ok 28243
194: ok 28244
194: ok 28245
194: ok 28246
194: ok 28247
194: ok 28248
194: ok 28249
194: ok 28250
194: ok 28251
194: ok 28252
194: ok 28253
194: ok 28254
194: ok 28255
194: ok 28256
194: ok 28257
194: ok 28258
194: ok 28259
194: ok 28260
194: ok 28261
194: ok 28262
194: ok 28263
194: ok 28264
194: ok 28265
194: ok 28266
194: ok 28267
194: ok 28268
194: ok 28269
194: ok 28270
194: ok 28271
194: ok 28272
194: ok 28273
194: ok 28274
194: ok 28275
194: ok 28276
194: ok 28277
194: ok 28278
194: ok 28279
194: ok 28280
194: ok 28281
194: ok 28282
194: ok 28283
194: ok 28284
194: ok 28285
194: ok 28286
194: ok 28287
194: ok 28288
194: ok 28289
194: ok 28290
194: ok 28291
194: ok 28292
194: ok 28293
194: ok 28294
194: ok 28295
194: ok 28296
194: ok 28297
194: ok 28298
194: ok 28299
194: ok 28300
194: ok 28301
194: ok 28302
194: ok 28303
194: ok 28304
194: ok 28305
194: ok 28306
194: ok 28307
194: ok 28308
194: ok 28309
194: ok 28310
194: ok 28311
194: ok 28312
194: ok 28313
194: ok 28314
194: ok 28315
194: ok 28316
194: ok 28317
194: ok 28318
194: ok 28319
194: ok 28320
194: ok 28321
194: ok 28322
194: ok 28323
194: ok 28324
194: ok 28325
194: ok 28326
194: ok 28327
194: ok 28328
194: ok 28329
194: ok 28330
194: ok 28331
194: ok 28332
194: ok 28333
194: ok 28334
194: ok 28335
194: ok 28336
194: ok 28337
194: ok 28338
194: ok 28339
194: ok 28340
194: ok 28341
194: ok 28342
194: ok 28343
194: ok 28344
194: ok 28345
194: ok 28346
194: ok 28347
194: ok 28348
194: ok 28349
194: ok 28350
194: ok 28351
194: ok 28352
194: ok 28353
194: ok 28354
194: ok 28355
194: ok 28356
194: ok 28357
194: ok 28358
194: ok 28359
194: ok 28360
194: ok 28361
194: ok 28362
194: ok 28363
194: ok 28364
194: ok 28365
194: ok 28366
194: ok 28367
194: ok 28368
194: ok 28369
194: ok 28370
194: ok 28371
194: ok 28372
194: ok 28373
194: ok 28374
194: ok 28375
194: ok 28376
194: ok 28377
194: ok 28378
194: ok 28379
194: ok 28380
194: ok 28381
194: ok 28382
194: ok 28383
194: ok 28384
194: ok 28385
194: ok 28386
194: ok 28387
194: ok 28388
194: ok 28389
194: ok 28390
194: ok 28391
194: ok 28392
194: ok 28393
194: ok 28394
194: ok 28395
194: ok 28396
194: ok 28397
194: ok 28398
194: ok 28399
194: ok 28400
194: ok 28401
194: ok 28402
194: ok 28403
194: ok 28404
194: ok 28405
194: ok 28406
194: ok 28407
194: ok 28408
194: ok 28409
194: ok 28410
194: ok 28411
194: ok 28412
194: ok 28413
194: ok 28414
194: ok 28415
194: ok 28416
194: ok 28417
194: ok 28418
194: ok 28419
194: ok 28420
194: ok 28421
194: ok 28422
194: ok 28423
194: ok 28424
194: ok 28425
194: ok 28426
194: ok 28427
194: ok 28428
194: ok 28429
194: ok 28430
194: ok 28431
194: ok 28432
194: ok 28433
194: ok 28434
194: ok 28435
194: ok 28436
194: ok 28437
194: ok 28438
194: ok 28439
194: ok 28440
194: ok 28441
194: ok 28442
194: ok 28443
194: ok 28444
194: ok 28445
194: ok 28446
194: ok 28447
194: ok 28448
194: ok 28449
194: ok 28450
194: ok 28451
194: ok 28452
194: ok 28453
194: ok 28454
194: ok 28455
194: ok 28456
194: ok 28457
194: ok 28458
194: ok 28459
194: ok 28460
194: ok 28461
194: ok 28462
194: ok 28463
194: ok 28464
194: ok 28465
194: ok 28466
194: ok 28467
194: ok 28468
194: ok 28469
194: ok 28470
194: ok 28471
194: ok 28472
194: ok 28473
194: ok 28474
194: ok 28475
194: ok 28476
194: ok 28477
194: ok 28478
194: ok 28479
194: ok 28480
194: ok 28481
194: ok 28482
194: ok 28483
194: ok 28484
194: ok 28485
194: ok 28486
194: ok 28487
194: ok 28488
194: ok 28489
194: ok 28490
194: ok 28491
194: ok 28492
194: ok 28493
194: ok 28494
194: ok 28495
194: ok 28496
194: ok 28497
194: ok 28498
194: ok 28499
194: ok 28500
194: ok 28501
194: ok 28502
194: ok 28503
194: ok 28504
194: ok 28505
194: ok 28506
194: ok 28507
194: ok 28508
194: ok 28509
194: ok 28510
194: ok 28511
194: ok 28512
194: ok 28513
194: ok 28514
194: ok 28515
194: ok 28516
194: ok 28517
194: ok 28518
194: ok 28519
194: ok 28520
194: ok 28521
194: ok 28522
194: ok 28523
194: ok 28524
194: ok 28525
194: ok 28526
194: ok 28527
194: ok 28528
194: ok 28529
194: ok 28530
194: ok 28531
194: ok 28532
194: ok 28533
194: ok 28534
194: ok 28535
194: ok 28536
194: ok 28537
194: ok 28538
194: ok 28539
194: ok 28540
194: ok 28541
194: ok 28542
194: ok 28543
194: ok 28544
194: ok 28545
194: ok 28546
194: ok 28547
194: ok 28548
194: ok 28549
194: ok 28550
194: ok 28551
194: ok 28552
194: ok 28553
194: ok 28554
194: ok 28555
194: ok 28556
194: ok 28557
194: ok 28558
194: ok 28559
194: ok 28560
194: ok 28561
194: ok 28562
194: ok 28563
194: ok 28564
194: ok 28565
194: ok 28566
194: ok 28567
194: ok 28568
194: ok 28569
194: ok 28570
194: ok 28571
194: ok 28572
194: ok 28573
194: ok 28574
194: ok 28575
194: ok 28576
194: ok 28577
194: ok 28578
194: ok 28579
194: ok 28580
194: ok 28581
194: ok 28582
194: ok 28583
194: ok 28584
194: ok 28585
194: ok 28586
194: ok 28587
194: ok 28588
194: ok 28589
194: ok 28590
194: ok 28591
194: ok 28592
194: ok 28593
194: ok 28594
194: ok 28595
194: ok 28596
194: ok 28597
194: ok 28598
194: ok 28599
194: ok 28600
194: ok 28601
194: ok 28602
194: ok 28603
194: ok 28604
194: ok 28605
194: ok 28606
194: ok 28607
194: ok 28608
194: ok 28609
194: ok 28610
194: ok 28611
194: ok 28612
194: ok 28613
194: ok 28614
194: ok 28615
194: ok 28616
194: ok 28617
194: ok 28618
194: ok 28619
194: ok 28620
194: ok 28621
194: ok 28622
194: ok 28623
194: ok 28624
194: ok 28625
194: ok 28626
194: ok 28627
194: ok 28628
194: ok 28629
194: ok 28630
194: ok 28631
194: ok 28632
194: ok 28633
194: ok 28634
194: ok 28635
194: ok 28636
194: ok 28637
194: ok 28638
194: ok 28639
194: ok 28640
194: ok 28641
194: ok 28642
194: ok 28643
194: ok 28644
194: ok 28645
194: ok 28646
194: ok 28647
194: ok 28648
194: ok 28649
194: ok 28650
194: ok 28651
194: ok 28652
194: ok 28653
194: ok 28654
194: ok 28655
194: ok 28656
194: ok 28657
194: ok 28658
194: ok 28659
194: ok 28660
194: ok 28661
194: ok 28662
194: ok 28663
194: ok 28664
194: ok 28665
194: ok 28666
194: ok 28667
194: ok 28668
194: ok 28669
194: ok 28670
194: ok 28671
194: ok 28672
194: ok 28673
194: ok 28674
194: ok 28675
194: ok 28676
194: ok 28677
194: ok 28678
194: ok 28679
194: ok 28680
194: ok 28681
194: ok 28682
194: ok 28683
194: ok 28684
194: ok 28685
194: ok 28686
194: ok 28687
194: ok 28688
194: ok 28689
194: ok 28690
194: ok 28691
194: ok 28692
194: ok 28693
194: ok 28694
194: ok 28695
194: ok 28696
194: ok 28697
194: ok 28698
194: ok 28699
194: ok 28700
194: ok 28701
194: ok 28702
194: ok 28703
194: ok 28704
194: ok 28705
194: ok 28706
194: ok 28707
194: ok 28708
194: ok 28709
194: ok 28710
194: ok 28711
194: ok 28712
194: ok 28713
194: ok 28714
194: ok 28715
194: ok 28716
194: ok 28717
194: ok 28718
194: ok 28719
194: ok 28720
194: ok 28721
194: ok 28722
194: ok 28723
194: ok 28724
194: ok 28725
194: ok 28726
194: ok 28727
194: ok 28728
194: ok 28729
194: ok 28730
194: ok 28731
194: ok 28732
194: ok 28733
194: ok 28734
194: ok 28735
194: ok 28736
194: ok 28737
194: ok 28738
194: ok 28739
194: ok 28740
194: ok 28741
194: ok 28742
194: ok 28743
194: ok 28744
194: ok 28745
194: ok 28746
194: ok 28747
194: ok 28748
194: ok 28749
194: ok 28750
194: ok 28751
194: ok 28752
194: ok 28753
194: ok 28754
194: ok 28755
194: ok 28756
194: ok 28757
194: ok 28758
194: ok 28759
194: ok 28760
194: ok 28761
194: ok 28762
194: ok 28763
194: ok 28764
194: ok 28765
194: ok 28766
194: ok 28767
194: ok 28768
194: ok 28769
194: ok 28770
194: ok 28771
194: ok 28772
194: ok 28773
194: ok 28774
194: ok 28775
194: ok 28776
194: ok 28777
194: ok 28778
194: ok 28779
194: ok 28780
194: ok 28781
194: ok 28782
194: ok 28783
194: ok 28784
194: ok 28785
194: ok 28786
194: ok 28787
194: ok 28788
194: ok 28789
194: ok 28790
194: ok 28791
194: ok 28792
194: ok 28793
194: ok 28794
194: ok 28795
194: ok 28796
194: ok 28797
194: ok 28798
194: ok 28799
194: ok 28800
194: ok 28801
194: ok 28802
194: ok 28803
194: ok 28804
194: ok 28805
194: ok 28806
194: ok 28807
194: ok 28808
194: ok 28809
194: ok 28810
194: ok 28811
194: ok 28812
194: ok 28813
194: ok 28814
194: ok 28815
194: ok 28816
194: ok 28817
194: ok 28818
194: ok 28819
194: ok 28820
194: ok 28821
194: ok 28822
194: ok 28823
194: ok 28824
194: ok 28825
194: ok 28826
194: ok 28827
194: ok 28828
194: ok 28829
194: ok 28830
194: ok 28831
194: ok 28832
194: ok 28833
194: ok 28834
194: ok 28835
194: ok 28836
194: ok 28837
194: ok 28838
194: ok 28839
194: ok 28840
194: ok 28841
194: ok 28842
194: ok 28843
194: ok 28844
194: ok 28845
194: ok 28846
194: ok 28847
194: ok 28848
194: ok 28849
194: ok 28850
194: ok 28851
194: ok 28852
194: ok 28853
194: ok 28854
194: ok 28855
194: ok 28856
194: ok 28857
194: ok 28858
194: ok 28859
194: ok 28860
194: ok 28861
194: ok 28862
194: ok 28863
194: ok 28864
194: ok 28865
194: ok 28866
194: ok 28867
194: ok 28868
194: ok 28869
194: ok 28870
194: ok 28871
194: ok 28872
194: ok 28873
194: ok 28874
194: ok 28875
194: ok 28876
194: ok 28877
194: ok 28878
194: ok 28879
194: ok 28880
194: ok 28881
194: ok 28882
194: ok 28883
194: ok 28884
194: ok 28885
194: ok 28886
194: ok 28887
194: ok 28888
194: ok 28889
194: ok 28890
194: ok 28891
194: ok 28892
194: ok 28893
194: ok 28894
194: ok 28895
194: ok 28896
194: ok 28897
194: ok 28898
194: ok 28899
194: ok 28900
194: ok 28901
194: ok 28902
194: ok 28903
194: ok 28904
194: ok 28905
194: ok 28906
194: ok 28907
194: ok 28908
194: ok 28909
194: ok 28910
194: ok 28911
194: ok 28912
194: ok 28913
194: ok 28914
194: ok 28915
194: ok 28916
194: ok 28917
194: ok 28918
194: ok 28919
194: ok 28920
194: ok 28921
194: ok 28922
194: ok 28923
194: ok 28924
194: ok 28925
194: ok 28926
194: ok 28927
194: ok 28928
194: ok 28929
194: ok 28930
194: ok 28931
194: ok 28932
194: ok 28933
194: ok 28934
194: ok 28935
194: ok 28936
194: ok 28937
194: ok 28938
194: ok 28939
194: ok 28940
194: ok 28941
194: ok 28942
194: ok 28943
194: ok 28944
194: ok 28945
194: ok 28946
194: ok 28947
194: ok 28948
194: ok 28949
194: ok 28950
194: ok 28951
194: ok 28952
194: ok 28953
194: ok 28954
194: ok 28955
194: ok 28956
194: ok 28957
194: ok 28958
194: ok 28959
194: ok 28960
194: ok 28961
194: ok 28962
194: ok 28963
194: ok 28964
194: ok 28965
194: ok 28966
194: ok 28967
194: ok 28968
194: ok 28969
194: ok 28970
194: ok 28971
194: ok 28972
194: ok 28973
194: ok 28974
194: ok 28975
194: ok 28976
194: ok 28977
194: ok 28978
194: ok 28979
194: ok 28980
194: ok 28981
194: ok 28982
194: ok 28983
194: ok 28984
194: ok 28985
194: ok 28986
194: ok 28987
194: ok 28988
194: ok 28989
194: ok 28990
194: ok 28991
194: ok 28992
194: ok 28993
194: ok 28994
194: ok 28995
194: ok 28996
194: ok 28997
194: ok 28998
194: ok 28999
194: ok 29000
194: ok 29001
194: ok 29002
194: ok 29003
194: ok 29004
194: ok 29005
194: ok 29006
194: ok 29007
194: ok 29008
194: ok 29009
194: ok 29010
194: ok 29011
194: ok 29012
194: ok 29013
194: ok 29014
194: ok 29015
194: ok 29016
194: ok 29017
194: ok 29018
194: ok 29019
194: ok 29020
194: ok 29021
194: ok 29022
194: ok 29023
194: ok 29024
194: ok 29025
194: ok 29026
194: ok 29027
194: ok 29028
194: ok 29029
194: ok 29030
194: ok 29031
194: ok 29032
194: ok 29033
194: ok 29034
194: ok 29035
194: ok 29036
194: ok 29037
194: ok 29038
194: ok 29039
194: ok 29040
194: ok 29041
194: ok 29042
194: ok 29043
194: ok 29044
194: ok 29045
194: ok 29046
194: ok 29047
194: ok 29048
194: ok 29049
194: ok 29050
194: ok 29051
194: ok 29052
194: ok 29053
194: ok 29054
194: ok 29055
194: ok 29056
194: ok 29057
194: ok 29058
194: ok 29059
194: ok 29060
194: ok 29061
194: ok 29062
194: ok 29063
194: ok 29064
194: ok 29065
194: ok 29066
194: ok 29067
194: ok 29068
194: ok 29069
194: ok 29070
194: ok 29071
194: ok 29072
194: ok 29073
194: ok 29074
194: ok 29075
194: ok 29076
194: ok 29077
194: ok 29078
194: ok 29079
194: ok 29080
194: ok 29081
194: ok 29082
194: ok 29083
194: ok 29084
194: ok 29085
194: ok 29086
194: ok 29087
194: ok 29088
194: ok 29089
194: ok 29090
194: ok 29091
194: ok 29092
194: ok 29093
194: ok 29094
194: ok 29095
194: ok 29096
194: ok 29097
194: ok 29098
194: ok 29099
194: ok 29100
194: ok 29101
194: ok 29102
194: ok 29103
194: ok 29104
194: ok 29105
194: ok 29106
194: ok 29107
194: ok 29108
194: ok 29109
194: ok 29110
194: ok 29111
194: ok 29112
194: ok 29113
194: ok 29114
194: ok 29115
194: ok 29116
194: ok 29117
194: ok 29118
194: ok 29119
194: ok 29120
194: ok 29121
194: ok 29122
194: ok 29123
194: ok 29124
194: ok 29125
194: ok 29126
194: ok 29127
194: ok 29128
194: ok 29129
194: ok 29130
194: ok 29131
194: ok 29132
194: ok 29133
194: ok 29134
194: ok 29135
194: ok 29136
194: ok 29137
194: ok 29138
194: ok 29139
194: ok 29140
194: ok 29141
194: ok 29142
194: ok 29143
194: ok 29144
194: ok 29145
194: ok 29146
194: ok 29147
194: ok 29148
194: ok 29149
194: ok 29150
194: ok 29151
194: ok 29152
194: ok 29153
194: ok 29154
194: ok 29155
194: ok 29156
194: ok 29157
194: ok 29158
194: ok 29159
194: ok 29160
194: ok 29161
194: ok 29162
194: ok 29163
194: ok 29164
194: ok 29165
194: ok 29166
194: ok 29167
194: ok 29168
194: ok 29169
194: ok 29170
194: ok 29171
194: ok 29172
194: ok 29173
194: ok 29174
194: ok 29175
194: ok 29176
194: ok 29177
194: ok 29178
194: ok 29179
194: ok 29180
194: ok 29181
194: ok 29182
194: ok 29183
194: ok 29184
194: ok 29185
194: ok 29186
194: ok 29187
194: ok 29188
194: ok 29189
194: ok 29190
194: ok 29191
194: ok 29192
194: ok 29193
194: ok 29194
194: ok 29195
194: ok 29196
194: ok 29197
194: ok 29198
194: ok 29199
194: ok 29200
194: ok 29201
194: ok 29202
194: ok 29203
194: ok 29204
194: ok 29205
194: ok 29206
194: ok 29207
194: ok 29208
194: ok 29209
194: ok 29210
194: ok 29211
194: ok 29212
194: ok 29213
194: ok 29214
194: ok 29215
194: ok 29216
194: ok 29217
194: ok 29218
194: ok 29219
194: ok 29220
194: ok 29221
194: ok 29222
194: ok 29223
194: ok 29224
194: ok 29225
194: ok 29226
194: ok 29227
194: ok 29228
194: ok 29229
194: ok 29230
194: ok 29231
194: ok 29232
194: ok 29233
194: ok 29234
194: ok 29235
194: ok 29236
194: ok 29237
194: ok 29238
194: ok 29239
194: ok 29240
194: ok 29241
194: ok 29242
194: ok 29243
194: ok 29244
194: ok 29245
194: ok 29246
194: ok 29247
194: ok 29248
194: ok 29249
194: ok 29250
194: ok 29251
194: ok 29252
194: ok 29253
194: ok 29254
194: ok 29255
194: ok 29256
194: ok 29257
194: ok 29258
194: ok 29259
194: ok 29260
194: ok 29261
194: ok 29262
194: ok 29263
194: ok 29264
194: ok 29265
194: ok 29266
194: ok 29267
194: ok 29268
194: ok 29269
194: ok 29270
194: ok 29271
194: ok 29272
194: ok 29273
194: ok 29274
194: ok 29275
194: ok 29276
194: ok 29277
194: ok 29278
194: ok 29279
194: ok 29280
194: ok 29281
194: ok 29282
194: ok 29283
194: ok 29284
194: ok 29285
194: ok 29286
194: ok 29287
194: ok 29288
194: ok 29289
194: ok 29290
194: ok 29291
194: ok 29292
194: ok 29293
194: ok 29294
194: ok 29295
194: ok 29296
194: ok 29297
194: ok 29298
194: ok 29299
194: ok 29300
194: ok 29301
194: ok 29302
194: ok 29303
194: ok 29304
194: ok 29305
194: ok 29306
194: ok 29307
194: ok 29308
194: ok 29309
194: ok 29310
194: ok 29311
194: ok 29312
194: ok 29313
194: ok 29314
194: ok 29315
194: ok 29316
194: ok 29317
194: ok 29318
194: ok 29319
194: ok 29320
194: ok 29321
194: ok 29322
194: ok 29323
194: ok 29324
194: ok 29325
194: ok 29326
194: ok 29327
194: ok 29328
194: ok 29329
194: ok 29330
194: ok 29331
194: ok 29332
194: ok 29333
194: ok 29334
194: ok 29335
194: ok 29336
194: ok 29337
194: ok 29338
194: ok 29339
194: ok 29340
194: ok 29341
194: ok 29342
194: ok 29343
194: ok 29344
194: ok 29345
194: ok 29346
194: ok 29347
194: ok 29348
194: ok 29349
194: ok 29350
194: ok 29351
194: ok 29352
194: ok 29353
194: ok 29354
194: ok 29355
194: ok 29356
194: ok 29357
194: ok 29358
194: ok 29359
194: ok 29360
194: ok 29361
194: ok 29362
194: ok 29363
194: ok 29364
194: ok 29365
194: ok 29366
194: ok 29367
194: ok 29368
194: ok 29369
194: ok 29370
194: ok 29371
194: ok 29372
194: ok 29373
194: ok 29374
194: ok 29375
194: ok 29376
194: ok 29377
194: ok 29378
194: ok 29379
194: ok 29380
194: ok 29381
194: ok 29382
194: ok 29383
194: ok 29384
194: ok 29385
194: ok 29386
194: ok 29387
194: ok 29388
194: ok 29389
194: ok 29390
194: ok 29391
194: ok 29392
194: ok 29393
194: ok 29394
194: ok 29395
194: ok 29396
194: ok 29397
194: ok 29398
194: ok 29399
194: ok 29400
194: ok 29401
194: ok 29402
194: ok 29403
194: ok 29404
194: ok 29405
194: ok 29406
194: ok 29407
194: ok 29408
194: ok 29409
194: ok 29410
194: ok 29411
194: ok 29412
194: ok 29413
194: ok 29414
194: ok 29415
194: ok 29416
194: ok 29417
194: ok 29418
194: ok 29419
194: ok 29420
194: ok 29421
194: ok 29422
194: ok 29423
194: ok 29424
194: ok 29425
194: ok 29426
194: ok 29427
194: ok 29428
194: ok 29429
194: ok 29430
194: ok 29431
194: ok 29432
194: ok 29433
194: ok 29434
194: ok 29435
194: ok 29436
194: ok 29437
194: ok 29438
194: ok 29439
194: ok 29440
194: ok 29441
194: ok 29442
194: ok 29443
194: ok 29444
194: ok 29445
194: ok 29446
194: ok 29447
194: ok 29448
194: ok 29449
194: ok 29450
194: ok 29451
194: ok 29452
194: ok 29453
194: ok 29454
194: ok 29455
194: ok 29456
194: ok 29457
194: ok 29458
194: ok 29459
194: ok 29460
194: ok 29461
194: ok 29462
194: ok 29463
194: ok 29464
194: ok 29465
194: ok 29466
194: ok 29467
194: ok 29468
194: ok 29469
194: ok 29470
194: ok 29471
194: ok 29472
194: ok 29473
194: ok 29474
194: ok 29475
194: ok 29476
194: ok 29477
194: ok 29478
194: ok 29479
194: ok 29480
194: ok 29481
194: ok 29482
194: ok 29483
194: ok 29484
194: ok 29485
194: ok 29486
194: ok 29487
194: ok 29488
194: ok 29489
194: ok 29490
194: ok 29491
194: ok 29492
194: ok 29493
194: ok 29494
194: ok 29495
194: ok 29496
194: ok 29497
194: ok 29498
194: ok 29499
194: ok 29500
194: ok 29501
194: ok 29502
194: ok 29503
194: ok 29504
194: ok 29505
194: ok 29506
194: ok 29507
194: ok 29508
194: ok 29509
194: ok 29510
194: ok 29511
194: ok 29512
194: ok 29513
194: ok 29514
194: ok 29515
194: ok 29516
194: ok 29517
194: ok 29518
194: ok 29519
194: ok 29520
194: ok 29521
194: ok 29522
194: ok 29523
194: ok 29524
194: ok 29525
194: ok 29526
194: ok 29527
194: ok 29528
194: ok 29529
194: ok 29530
194: ok 29531
194: ok 29532
194: ok 29533
194: ok 29534
194: ok 29535
194: ok 29536
194: ok 29537
194: ok 29538
194: ok 29539
194: ok 29540
194: ok 29541
194: ok 29542
194: ok 29543
194: ok 29544
194: ok 29545
194: ok 29546
194: ok 29547
194: ok 29548
194: ok 29549
194: ok 29550
194: ok 29551
194: ok 29552
194: ok 29553
194: ok 29554
194: ok 29555
194: ok 29556
194: ok 29557
194: ok 29558
194: ok 29559
194: ok 29560
194: ok 29561
194: ok 29562
194: ok 29563
194: ok 29564
194: ok 29565
194: ok 29566
194: ok 29567
194: ok 29568
194: ok 29569
194: ok 29570
194: ok 29571
194: ok 29572
194: ok 29573
194: ok 29574
194: ok 29575
194: ok 29576
194: ok 29577
194: ok 29578
194: ok 29579
194: ok 29580
194: ok 29581
194: ok 29582
194: ok 29583
194: ok 29584
194: ok 29585
194: ok 29586
194: ok 29587
194: ok 29588
194: ok 29589
194: ok 29590
194: ok 29591
194: ok 29592
194: ok 29593
194: ok 29594
194: ok 29595
194: ok 29596
194: ok 29597
194: ok 29598
194: ok 29599
194: ok 29600
194: ok 29601
194: ok 29602
194: ok 29603
194: ok 29604
194: ok 29605
194: ok 29606
194: ok 29607
194: ok 29608
194: ok 29609
194: ok 29610
194: ok 29611
194: ok 29612
194: ok 29613
194: ok 29614
194: ok 29615
194: ok 29616
194: ok 29617
194: ok 29618
194: ok 29619
194: ok 29620
194: ok 29621
194: ok 29622
194: ok 29623
194: ok 29624
194: ok 29625
194: ok 29626
194: ok 29627
194: ok 29628
194: ok 29629
194: ok 29630
194: ok 29631
194: ok 29632
194: ok 29633
194: ok 29634
194: ok 29635
194: ok 29636
194: ok 29637
194: ok 29638
194: ok 29639
194: ok 29640
194: ok 29641
194: ok 29642
194: ok 29643
194: ok 29644
194: ok 29645
194: ok 29646
194: ok 29647
194: ok 29648
194: ok 29649
194: ok 29650
194: ok 29651
194: ok 29652
194: ok 29653
194: ok 29654
194: ok 29655
194: ok 29656
194: ok 29657
194: ok 29658
194: ok 29659
194: ok 29660
194: ok 29661
194: ok 29662
194: ok 29663
194: ok 29664
194: ok 29665
194: ok 29666
194: ok 29667
194: ok 29668
194: ok 29669
194: ok 29670
194: ok 29671
194: ok 29672
194: ok 29673
194: ok 29674
194: ok 29675
194: ok 29676
194: ok 29677
194: ok 29678
194: ok 29679
194: ok 29680
194: ok 29681
194: ok 29682
194: ok 29683
194: ok 29684
194: ok 29685
194: ok 29686
194: ok 29687
194: ok 29688
194: ok 29689
194: ok 29690
194: ok 29691
194: ok 29692
194: ok 29693
194: ok 29694
194: ok 29695
194: ok 29696
194: ok 29697
194: ok 29698
194: ok 29699
194: ok 29700
194: ok 29701
194: ok 29702
194: ok 29703
194: ok 29704
194: ok 29705
194: ok 29706
194: ok 29707
194: ok 29708
194: ok 29709
194: ok 29710
194: ok 29711
194: ok 29712
194: ok 29713
194: ok 29714
194: ok 29715
194: ok 29716
194: ok 29717
194: ok 29718
194: ok 29719
194: ok 29720
194: ok 29721
194: ok 29722
194: ok 29723
194: ok 29724
194: ok 29725
194: ok 29726
194: ok 29727
194: ok 29728
194: ok 29729
194: ok 29730
194: ok 29731
194: ok 29732
194: ok 29733
194: ok 29734
194: ok 29735
194: ok 29736
194: ok 29737
194: ok 29738
194: ok 29739
194: ok 29740
194: ok 29741
194: ok 29742
194: ok 29743
194: ok 29744
194: ok 29745
194: ok 29746
194: ok 29747
194: ok 29748
194: ok 29749
194: ok 29750
194: ok 29751
194: ok 29752
194: ok 29753
194: ok 29754
194: ok 29755
194: ok 29756
194: ok 29757
194: ok 29758
194: ok 29759
194: ok 29760
194: ok 29761
194: ok 29762
194: ok 29763
194: ok 29764
194: ok 29765
194: ok 29766
194: ok 29767
194: ok 29768
194: ok 29769
194: ok 29770
194: ok 29771
194: ok 29772
194: ok 29773
194: ok 29774
194: ok 29775
194: ok 29776
194: ok 29777
194: ok 29778
194: ok 29779
194: ok 29780
194: ok 29781
194: ok 29782
194: ok 29783
194: ok 29784
194: ok 29785
194: ok 29786
194: ok 29787
194: ok 29788
194: ok 29789
194: ok 29790
194: ok 29791
194: ok 29792
194: ok 29793
194: ok 29794
194: ok 29795
194: ok 29796
194: ok 29797
194: ok 29798
194: ok 29799
194: ok 29800
194: ok 29801
194: ok 29802
194: ok 29803
194: ok 29804
194: ok 29805
194: ok 29806
194: ok 29807
194: ok 29808
194: ok 29809
194: ok 29810
194: ok 29811
194: ok 29812
194: ok 29813
194: ok 29814
194: ok 29815
194: ok 29816
194: ok 29817
194: ok 29818
194: ok 29819
194: ok 29820
194: ok 29821
194: ok 29822
194: ok 29823
194: ok 29824
194: ok 29825
194: ok 29826
194: ok 29827
194: ok 29828
194: ok 29829
194: ok 29830
194: ok 29831
194: ok 29832
194: ok 29833
194: ok 29834
194: ok 29835
194: ok 29836
194: ok 29837
194: ok 29838
194: ok 29839
194: ok 29840
194: ok 29841
194: ok 29842
194: ok 29843
194: ok 29844
194: ok 29845
194: ok 29846
194: ok 29847
194: ok 29848
194: ok 29849
194: ok 29850
194: ok 29851
194: ok 29852
194: ok 29853
194: ok 29854
194: ok 29855
194: ok 29856
194: ok 29857
194: ok 29858
194: ok 29859
194: ok 29860
194: ok 29861
194: ok 29862
194: ok 29863
194: ok 29864
194: ok 29865
194: ok 29866
194: ok 29867
194: ok 29868
194: ok 29869
194: ok 29870
194: ok 29871
194: ok 29872
194: ok 29873
194: ok 29874
194: ok 29875
194: ok 29876
194: ok 29877
194: ok 29878
194: ok 29879
194: ok 29880
194: ok 29881
194: ok 29882
194: ok 29883
194: ok 29884
194: ok 29885
194: ok 29886
194: ok 29887
194: ok 29888
194: ok 29889
194: ok 29890
194: ok 29891
194: ok 29892
194: ok 29893
194: ok 29894
194: ok 29895
194: ok 29896
194: ok 29897
194: ok 29898
194: ok 29899
194: ok 29900
194: ok 29901
194: ok 29902
194: ok 29903
194: ok 29904
194: ok 29905
194: ok 29906
194: ok 29907
194: ok 29908
194: ok 29909
194: ok 29910
194: ok 29911
194: ok 29912
194: ok 29913
194: ok 29914
194: ok 29915
194: ok 29916
194: ok 29917
194: ok 29918
194: ok 29919
194: ok 29920
194: ok 29921
194: ok 29922
194: ok 29923
194: ok 29924
194: ok 29925
194: ok 29926
194: ok 29927
194: ok 29928
194: ok 29929
194: ok 29930
194: ok 29931
194: ok 29932
194: ok 29933
194: ok 29934
194: ok 29935
194: ok 29936
194: ok 29937
194: ok 29938
194: ok 29939
194: ok 29940
194: ok 29941
194: ok 29942
194: ok 29943
194: ok 29944
194: ok 29945
194: ok 29946
194: ok 29947
194: ok 29948
194: ok 29949
194: ok 29950
194: ok 29951
194: ok 29952
194: ok 29953
194: ok 29954
194: ok 29955
194: ok 29956
194: ok 29957
194: ok 29958
194: ok 29959
194: ok 29960
194: ok 29961
194: ok 29962
194: ok 29963
194: ok 29964
194: ok 29965
194: ok 29966
194: ok 29967
194: ok 29968
194: ok 29969
194: ok 29970
194: ok 29971
194: ok 29972
194: ok 29973
194: ok 29974
194: ok 29975
194: ok 29976
194: ok 29977
194: ok 29978
194: ok 29979
194: ok 29980
194: ok 29981
194: ok 29982
194: ok 29983
194: ok 29984
194: ok 29985
194: ok 29986
194: ok 29987
194: ok 29988
194: ok 29989
194: ok 29990
194: ok 29991
194: ok 29992
194: ok 29993
194: ok 29994
194: ok 29995
194: ok 29996
194: ok 29997
194: ok 29998
194: ok 29999
194: ok 30000
194: ok 30001
194: ok 30002
194: ok 30003
194: ok 30004
194: ok 30005
194: ok 30006
194: ok 30007
194: ok 30008
194: ok 30009
194: ok 30010
194: ok 30011
194: ok 30012
194: ok 30013
194: ok 30014
194: ok 30015
194: ok 30016
194: ok 30017
194: ok 30018
194: ok 30019
194: ok 30020
194: ok 30021
194: ok 30022
194: ok 30023
194: ok 30024
194: ok 30025
194: ok 30026
194: ok 30027
194: ok 30028
194: ok 30029
194: ok 30030
194: ok 30031
194: ok 30032
194: ok 30033
194: ok 30034
194: ok 30035
194: ok 30036
194: ok 30037
194: ok 30038
194: ok 30039
194: ok 30040
194: ok 30041
194: ok 30042
194: ok 30043
194: ok 30044
194: ok 30045
194: ok 30046
194: ok 30047
194: ok 30048
194: ok 30049
194: ok 30050
194: ok 30051
194: ok 30052
194: ok 30053
194: ok 30054
194: ok 30055
194: ok 30056
194: ok 30057
194: ok 30058
194: ok 30059
194: ok 30060
194: ok 30061
194: ok 30062
194: ok 30063
194: ok 30064
194: ok 30065
194: ok 30066
194: ok 30067
194: ok 30068
194: ok 30069
194: ok 30070
194: ok 30071
194: ok 30072
194: ok 30073
194: ok 30074
194: ok 30075
194: ok 30076
194: ok 30077
194: ok 30078
194: ok 30079
194: ok 30080
194: ok 30081
194: ok 30082
194: ok 30083
194: ok 30084
194: ok 30085
194: ok 30086
194: ok 30087
194: ok 30088
194: ok 30089
194: ok 30090
194: ok 30091
194: ok 30092
194: ok 30093
194: ok 30094
194: ok 30095
194: ok 30096
194: ok 30097
194: ok 30098
194: ok 30099
194: ok 30100
194: ok 30101
194: ok 30102
194: ok 30103
194: ok 30104
194: ok 30105
194: ok 30106
194: ok 30107
194: ok 30108
194: ok 30109
194: ok 30110
194: ok 30111
194: ok 30112
194: ok 30113
194: ok 30114
194: ok 30115
194: ok 30116
194: ok 30117
194: ok 30118
194: ok 30119
194: ok 30120
194: ok 30121
194: ok 30122
194: ok 30123
194: ok 30124
194: ok 30125
194: ok 30126
194: ok 30127
194: ok 30128
194: ok 30129
194: ok 30130
194: ok 30131
194: ok 30132
194: ok 30133
194: ok 30134
194: ok 30135
194: ok 30136
194: ok 30137
194: ok 30138
194: ok 30139
194: ok 30140
194: ok 30141
194: ok 30142
194: ok 30143
194: ok 30144
194: ok 30145
194: ok 30146
194: ok 30147
194: ok 30148
194: ok 30149
194: ok 30150
194: ok 30151
194: ok 30152
194: ok 30153
194: ok 30154
194: ok 30155
194: ok 30156
194: ok 30157
194: ok 30158
194: ok 30159
194: ok 30160
194: ok 30161
194: ok 30162
194: ok 30163
194: ok 30164
194: ok 30165
194: ok 30166
194: ok 30167
194: ok 30168
194: ok 30169
194: ok 30170
194: ok 30171
194: ok 30172
194: ok 30173
194: ok 30174
194: ok 30175
194: ok 30176
194: ok 30177
194: ok 30178
194: ok 30179
194: ok 30180
194: ok 30181
194: ok 30182
194: ok 30183
194: ok 30184
194: ok 30185
194: ok 30186
194: ok 30187
194: ok 30188
194: ok 30189
194: ok 30190
194: ok 30191
194: ok 30192
194: ok 30193
194: ok 30194
194: ok 30195
194: ok 30196
194: ok 30197
194: ok 30198
194: ok 30199
194: ok 30200
194: ok 30201
194: ok 30202
194: ok 30203
194: ok 30204
194: ok 30205
194: ok 30206
194: ok 30207
194: ok 30208
194: ok 30209
194: ok 30210
194: ok 30211
194: ok 30212
194: ok 30213
194: ok 30214
194: ok 30215
194: ok 30216
194: ok 30217
194: ok 30218
194: ok 30219
194: ok 30220
194: ok 30221
194: ok 30222
194: ok 30223
194: ok 30224
194: ok 30225
194: ok 30226
194: ok 30227
194: ok 30228
194: ok 30229
194: ok 30230
194: ok 30231
194: ok 30232
194: ok 30233
194: ok 30234
194: ok 30235
194: ok 30236
194: ok 30237
194: ok 30238
194: ok 30239
194: ok 30240
194: ok 30241
194: ok 30242
194: ok 30243
194: ok 30244
194: ok 30245
194: ok 30246
194: ok 30247
194: ok 30248
194: ok 30249
194: ok 30250
194: ok 30251
194: ok 30252
194: ok 30253
194: ok 30254
194: ok 30255
194: ok 30256
194: ok 30257
194: ok 30258
194: ok 30259
194: ok 30260
194: ok 30261
194: ok 30262
194: ok 30263
194: ok 30264
194: ok 30265
194: ok 30266
194: ok 30267
194: ok 30268
194: ok 30269
194: ok 30270
194: ok 30271
194: ok 30272
194: ok 30273
194: ok 30274
194: ok 30275
194: ok 30276
194: ok 30277
194: ok 30278
194: ok 30279
194: ok 30280
194: ok 30281
194: ok 30282
194: ok 30283
194: ok 30284
194: ok 30285
194: ok 30286
194: ok 30287
194: ok 30288
194: ok 30289
194: ok 30290
194: ok 30291
194: ok 30292
194: ok 30293
194: ok 30294
194: ok 30295
194: ok 30296
194: ok 30297
194: ok 30298
194: ok 30299
194: ok 30300
194: ok 30301
194: ok 30302
194: ok 30303
194: ok 30304
194: ok 30305
194: ok 30306
194: ok 30307
194: ok 30308
194: ok 30309
194: ok 30310
194: ok 30311
194: ok 30312
194: ok 30313
194: ok 30314
194: ok 30315
194: ok 30316
194: ok 30317
194: ok 30318
194: ok 30319
194: ok 30320
194: ok 30321
194: ok 30322
194: ok 30323
194: ok 30324
194: ok 30325
194: ok 30326
194: ok 30327
194: ok 30328
194: ok 30329
194: ok 30330
194: ok 30331
194: ok 30332
194: ok 30333
194: ok 30334
194: ok 30335
194: ok 30336
194: ok 30337
194: ok 30338
194: ok 30339
194: ok 30340
194: ok 30341
194: ok 30342
194: ok 30343
194: ok 30344
194: ok 30345
194: ok 30346
194: ok 30347
194: ok 30348
194: ok 30349
194: ok 30350
194: ok 30351
194: ok 30352
194: ok 30353
194: ok 30354
194: ok 30355
194: ok 30356
194: ok 30357
194: ok 30358
194: ok 30359
194: ok 30360
194: ok 30361
194: ok 30362
194: ok 30363
194: ok 30364
194: ok 30365
194: ok 30366
194: ok 30367
194: ok 30368
194: ok 30369
194: ok 30370
194: ok 30371
194: ok 30372
194: ok 30373
194: ok 30374
194: ok 30375
194: ok 30376
194: ok 30377
194: ok 30378
194: ok 30379
194: ok 30380
194: ok 30381
194: ok 30382
194: ok 30383
194: ok 30384
194: ok 30385
194: ok 30386
194: ok 30387
194: ok 30388
194: ok 30389
194: ok 30390
194: ok 30391
194: ok 30392
194: ok 30393
194: ok 30394
194: ok 30395
194: ok 30396
194: ok 30397
194: ok 30398
194: ok 30399
194: ok 30400
194: ok 30401
194: ok 30402
194: ok 30403
194: ok 30404
194: ok 30405
194: ok 30406
194: ok 30407
194: ok 30408
194: ok 30409
194: ok 30410
194: ok 30411
194: ok 30412
194: ok 30413
194: ok 30414
194: ok 30415
194: ok 30416
194: ok 30417
194: ok 30418
194: ok 30419
194: ok 30420
194: ok 30421
194: ok 30422
194: ok 30423
194: ok 30424
194: ok 30425
194: ok 30426
194: ok 30427
194: ok 30428
194: ok 30429
194: ok 30430
194: ok 30431
194: ok 30432
194: ok 30433
194: ok 30434
194: ok 30435
194: ok 30436
194: ok 30437
194: ok 30438
194: ok 30439
194: ok 30440
194: ok 30441
194: ok 30442
194: ok 30443
194: ok 30444
194: ok 30445
194: ok 30446
194: ok 30447
194: ok 30448
194: ok 30449
194: ok 30450
194: ok 30451
194: ok 30452
194: ok 30453
194: ok 30454
194: ok 30455
194: ok 30456
194: ok 30457
194: ok 30458
194: ok 30459
194: ok 30460
194: ok 30461
194: ok 30462
194: ok 30463
194: ok 30464
194: ok 30465
194: ok 30466
194: ok 30467
194: ok 30468
194: ok 30469
194: ok 30470
194: ok 30471
194: ok 30472
194: ok 30473
194: ok 30474
194: ok 30475
194: ok 30476
194: ok 30477
194: ok 30478
194: ok 30479
194: ok 30480
194: ok 30481
194: ok 30482
194: ok 30483
194: ok 30484
194: ok 30485
194: ok 30486
194: ok 30487
194: ok 30488
194: ok 30489
194: ok 30490
194: ok 30491
194: ok 30492
194: ok 30493
194: ok 30494
194: ok 30495
194: ok 30496
194: ok 30497
194: ok 30498
194: ok 30499
194: ok 30500
194: ok 30501
194: ok 30502
194: ok 30503
194: ok 30504
194: ok 30505
194: ok 30506
194: ok 30507
194: ok 30508
194: ok 30509
194: ok 30510
194: ok 30511
194: ok 30512
194: ok 30513
194: ok 30514
194: ok 30515
194: ok 30516
194: ok 30517
194: ok 30518
194: ok 30519
194: ok 30520
194: ok 30521
194: ok 30522
194: ok 30523
194: ok 30524
194: ok 30525
194: ok 30526
194: ok 30527
194: ok 30528
194: ok 30529
194: ok 30530
194: ok 30531
194: ok 30532
194: ok 30533
194: ok 30534
194: ok 30535
194: ok 30536
194: ok 30537
194: ok 30538
194: ok 30539
194: ok 30540
194: ok 30541
194: ok 30542
194: ok 30543
194: ok 30544
194: ok 30545
194: ok 30546
194: ok 30547
194: ok 30548
194: ok 30549
194: ok 30550
194: ok 30551
194: ok 30552
194: ok 30553
194: ok 30554
194: ok 30555
194: ok 30556
194: ok 30557
194: ok 30558
194: ok 30559
194: ok 30560
194: ok 30561
194: ok 30562
194: ok 30563
194: ok 30564
194: ok 30565
194: ok 30566
194: ok 30567
194: ok 30568
194: ok 30569
194: ok 30570
194: ok 30571
194: ok 30572
194: ok 30573
194: ok 30574
194: ok 30575
194: ok 30576
194: ok 30577
194: ok 30578
194: ok 30579
194: ok 30580
194: ok 30581
194: ok 30582
194: ok 30583
194: ok 30584
194: ok 30585
194: ok 30586
194: ok 30587
194: ok 30588
194: ok 30589
194: ok 30590
194: ok 30591
194: ok 30592
194: ok 30593
194: ok 30594
194: ok 30595
194: ok 30596
194: ok 30597
194: ok 30598
194: ok 30599
194: ok 30600
194: ok 30601
194: ok 30602
194: ok 30603
194: ok 30604
194: ok 30605
194: ok 30606
194: ok 30607
194: ok 30608
194: ok 30609
194: ok 30610
194: ok 30611
194: ok 30612
194: ok 30613
194: ok 30614
194: ok 30615
194: ok 30616
194: ok 30617
194: ok 30618
194: ok 30619
194: ok 30620
194: ok 30621
194: ok 30622
194: ok 30623
194: ok 30624
194: ok 30625
194: ok 30626
194: ok 30627
194: ok 30628
194: ok 30629
194: ok 30630
194: ok 30631
194: ok 30632
194: ok 30633
194: ok 30634
194: ok 30635
194: ok 30636
194: ok 30637
194: ok 30638
194: ok 30639
194: ok 30640
194: ok 30641
194: ok 30642
194: ok 30643
194: ok 30644
194: ok 30645
194: ok 30646
194: ok 30647
194: ok 30648
194: ok 30649
194: ok 30650
194: ok 30651
194: ok 30652
194: ok 30653
194: ok 30654
194: ok 30655
194: ok 30656
194: ok 30657
194: ok 30658
194: ok 30659
194: ok 30660
194: ok 30661
194: ok 30662
194: ok 30663
194: ok 30664
194: ok 30665
194: ok 30666
194: ok 30667
194: ok 30668
194: ok 30669
194: ok 30670
194: ok 30671
194: ok 30672
194: ok 30673
194: ok 30674
194: ok 30675
194: ok 30676
194: ok 30677
194: ok 30678
194: ok 30679
194: ok 30680
194: ok 30681
194: ok 30682
194: ok 30683
194: ok 30684
194: ok 30685
194: ok 30686
194: ok 30687
194: ok 30688
194: ok 30689
194: ok 30690
194: ok 30691
194: ok 30692
194: ok 30693
194: ok 30694
194: ok 30695
194: ok 30696
194: ok 30697
194: ok 30698
194: ok 30699
194: ok 30700
194: ok 30701
194: ok 30702
194: ok 30703
194: ok 30704
194: ok 30705
194: ok 30706
194: ok 30707
194: ok 30708
194: ok 30709
194: ok 30710
194: ok 30711
194: ok 30712
194: ok 30713
194: ok 30714
194: ok 30715
194: ok 30716
194: ok 30717
194: ok 30718
194: ok 30719
194: ok 30720
194: ok 30721
194: ok 30722
194: ok 30723
194: ok 30724
194: ok 30725
194: ok 30726
194: ok 30727
194: ok 30728
194: ok 30729
194: ok 30730
194: ok 30731
194: ok 30732
194: ok 30733
194: ok 30734
194: ok 30735
194: ok 30736
194: ok 30737
194: ok 30738
194: ok 30739
194: ok 30740
194: ok 30741
194: ok 30742
194: ok 30743
194: ok 30744
194: ok 30745
194: ok 30746
194: ok 30747
194: ok 30748
194: ok 30749
194: ok 30750
194: ok 30751
194: ok 30752
194: ok 30753
194: ok 30754
194: ok 30755
194: ok 30756
194: ok 30757
194: ok 30758
194: ok 30759
194: ok 30760
194: ok 30761
194: ok 30762
194: ok 30763
194: ok 30764
194: ok 30765
194: ok 30766
194: ok 30767
194: ok 30768
194: ok 30769
194: ok 30770
194: ok 30771
194: ok 30772
194: ok 30773
194: ok 30774
194: ok 30775
194: ok 30776
194: ok 30777
194: ok 30778
194: ok 30779
194: ok 30780
194: ok 30781
194: ok 30782
194: ok 30783
194: ok 30784
194: ok 30785
194: ok 30786
194: ok 30787
194: ok 30788
194: ok 30789
194: ok 30790
194: ok 30791
194: ok 30792
194: ok 30793
194: ok 30794
194: ok 30795
194: ok 30796
194: ok 30797
194: ok 30798
194: ok 30799
194: ok 30800
194: ok 30801
194: ok 30802
194: ok 30803
194: ok 30804
194: ok 30805
194: ok 30806
194: ok 30807
194: ok 30808
194: ok 30809
194: ok 30810
194: ok 30811
194: ok 30812
194: ok 30813
194: ok 30814
194: ok 30815
194: ok 30816
194: ok 30817
194: ok 30818
194: ok 30819
194: ok 30820
194: ok 30821
194: ok 30822
194: ok 30823
194: ok 30824
194: ok 30825
194: ok 30826
194: ok 30827
194: ok 30828
194: ok 30829
194: ok 30830
194: ok 30831
194: ok 30832
194: ok 30833
194: ok 30834
194: ok 30835
194: ok 30836
194: ok 30837
194: ok 30838
194: ok 30839
194: ok 30840
194: ok 30841
194: ok 30842
194: ok 30843
194: ok 30844
194: ok 30845
194: ok 30846
194: ok 30847
194: ok 30848
194: ok 30849
194: ok 30850
194: ok 30851
194: ok 30852
194: ok 30853
194: ok 30854
194: ok 30855
194: ok 30856
194: ok 30857
194: ok 30858
194: ok 30859
194: ok 30860
194: ok 30861
194: ok 30862
194: ok 30863
194: ok 30864
194: ok 30865
194: ok 30866
194: ok 30867
194: ok 30868
194: ok 30869
194: ok 30870
194: ok 30871
194: ok 30872
194: ok 30873
194: ok 30874
194: ok 30875
194: ok 30876
194: ok 30877
194: ok 30878
194: ok 30879
194: ok 30880
194: ok 30881
194: ok 30882
194: ok 30883
194: ok 30884
194: ok 30885
194: ok 30886
194: ok 30887
194: ok 30888
194: ok 30889
194: ok 30890
194: ok 30891
194: ok 30892
194: ok 30893
194: ok 30894
194: ok 30895
194: ok 30896
194: ok 30897
194: ok 30898
194: ok 30899
194: ok 30900
194: ok 30901
194: ok 30902
194: ok 30903
194: ok 30904
194: ok 30905
194: ok 30906
194: ok 30907
194: ok 30908
194: ok 30909
194: ok 30910
194: ok 30911
194: ok 30912
194: ok 30913
194: ok 30914
194: ok 30915
194: ok 30916
194: ok 30917
194: ok 30918
194: ok 30919
194: ok 30920
194: ok 30921
194: ok 30922
194: ok 30923
194: ok 30924
194: ok 30925
194: ok 30926
194: ok 30927
194: ok 30928
194: ok 30929
194: ok 30930
194: ok 30931
194: ok 30932
194: ok 30933
194: ok 30934
194: ok 30935
194: ok 30936
194: ok 30937
194: ok 30938
194: ok 30939
194: ok 30940
194: ok 30941
194: ok 30942
194: ok 30943
194: ok 30944
194: ok 30945
194: ok 30946
194: ok 30947
194: ok 30948
194: ok 30949
194: ok 30950
194: ok 30951
194: ok 30952
194: ok 30953
194: ok 30954
194: ok 30955
194: ok 30956
194: ok 30957
194: ok 30958
194: ok 30959
194: ok 30960
194: ok 30961
194: ok 30962
194: ok 30963
194: ok 30964
194: ok 30965
194: ok 30966
194: ok 30967
194: ok 30968
194: ok 30969
194: ok 30970
194: ok 30971
194: ok 30972
194: ok 30973
194: ok 30974
194: ok 30975
194: ok 30976
194: ok 30977
194: ok 30978
194: ok 30979
194: ok 30980
194: ok 30981
194: ok 30982
194: ok 30983
194: ok 30984
194: ok 30985
194: ok 30986
194: ok 30987
194: ok 30988
194: ok 30989
194: ok 30990
194: ok 30991
194: ok 30992
194: ok 30993
194: ok 30994
194: ok 30995
194: ok 30996
194: ok 30997
194: ok 30998
194: ok 30999
194: ok 31000
194: ok 31001
194: ok 31002
194: ok 31003
194: ok 31004
194: ok 31005
194: ok 31006
194: ok 31007
194: ok 31008
194: ok 31009
194: ok 31010
194: ok 31011
194: ok 31012
194: ok 31013
194: ok 31014
194: ok 31015
194: ok 31016
194: ok 31017
194: ok 31018
194: ok 31019
194: ok 31020
194: ok 31021
194: ok 31022
194: ok 31023
194: ok 31024
194: ok 31025
194: ok 31026
194: ok 31027
194: ok 31028
194: ok 31029
194: ok 31030
194: ok 31031
194: ok 31032
194: ok 31033
194: ok 31034
194: ok 31035
194: ok 31036
194: ok 31037
194: ok 31038
194: ok 31039
194: ok 31040
194: ok 31041
194: ok 31042
194: ok 31043
194: ok 31044
194: ok 31045
194: ok 31046
194: ok 31047
194: ok 31048
194: ok 31049
194: ok 31050
194: ok 31051
194: ok 31052
194: ok 31053
194: ok 31054
194: ok 31055
194: ok 31056
194: ok 31057
194: ok 31058
194: ok 31059
194: ok 31060
194: ok 31061
194: ok 31062
194: ok 31063
194: ok 31064
194: ok 31065
194: ok 31066
194: ok 31067
194: ok 31068
194: ok 31069
194: ok 31070
194: ok 31071
194: ok 31072
194: ok 31073
194: ok 31074
194: ok 31075
194: ok 31076
194: ok 31077
194: ok 31078
194: ok 31079
194: ok 31080
194: ok 31081
194: ok 31082
194: ok 31083
194: ok 31084
194: ok 31085
194: ok 31086
194: ok 31087
194: ok 31088
194: ok 31089
194: ok 31090
194: ok 31091
194: ok 31092
194: ok 31093
194: ok 31094
194: ok 31095
194: ok 31096
194: ok 31097
194: ok 31098
194: ok 31099
194: ok 31100
194: ok 31101
194: ok 31102
194: ok 31103
194: ok 31104
194: ok 31105
194: ok 31106
194: ok 31107
194: ok 31108
194: ok 31109
194: ok 31110
194: ok 31111
194: ok 31112
194: ok 31113
194: ok 31114
194: ok 31115
194: ok 31116
194: ok 31117
194: ok 31118
194: ok 31119
194: ok 31120
194: ok 31121
194: ok 31122
194: ok 31123
194: ok 31124
194: ok 31125
194: ok 31126
194: ok 31127
194: ok 31128
194: ok 31129
194: ok 31130
194: ok 31131
194: ok 31132
194: ok 31133
194: ok 31134
194: ok 31135
194: ok 31136
194: ok 31137
194: ok 31138
194: ok 31139
194: ok 31140
194: ok 31141
194: ok 31142
194: ok 31143
194: ok 31144
194: ok 31145
194: ok 31146
194: ok 31147
194: ok 31148
194: ok 31149
194: ok 31150
194: ok 31151
194: ok 31152
194: ok 31153
194: ok 31154
194: ok 31155
194: ok 31156
194: ok 31157
194: ok 31158
194: ok 31159
194: ok 31160
194: ok 31161
194: ok 31162
194: ok 31163
194: ok 31164
194: ok 31165
194: ok 31166
194: ok 31167
194: ok 31168
194: ok 31169
194: ok 31170
194: ok 31171
194: ok 31172
194: ok 31173
194: ok 31174
194: ok 31175
194: ok 31176
194: ok 31177
194: ok 31178
194: ok 31179
194: ok 31180
194: ok 31181
194: ok 31182
194: ok 31183
194: ok 31184
194: ok 31185
194: ok 31186
194: ok 31187
194: ok 31188
194: ok 31189
194: ok 31190
194: ok 31191
194: ok 31192
194: ok 31193
194: ok 31194
194: ok 31195
194: ok 31196
194: ok 31197
194: ok 31198
194: ok 31199
194: ok 31200
194: ok 31201
194: ok 31202
194: ok 31203
194: ok 31204
194: ok 31205
194: ok 31206
194: ok 31207
194: ok 31208
194: ok 31209
194: ok 31210
194: ok 31211
194: ok 31212
194: ok 31213
194: ok 31214
194: ok 31215
194: ok 31216
194: ok 31217
194: ok 31218
194: ok 31219
194: ok 31220
194: ok 31221
194: ok 31222
194: ok 31223
194: ok 31224
194: ok 31225
194: ok 31226
194: ok 31227
194: ok 31228
194: ok 31229
194: ok 31230
194: ok 31231
194: ok 31232
194: ok 31233
194: ok 31234
194: ok 31235
194: ok 31236
194: ok 31237
194: ok 31238
194: ok 31239
194: ok 31240
194: ok 31241
194: ok 31242
194: ok 31243
194: ok 31244
194: ok 31245
194: ok 31246
194: ok 31247
194: ok 31248
194: ok 31249
194: ok 31250
194: ok 31251
194: ok 31252
194: ok 31253
194: ok 31254
194: ok 31255
194: ok 31256
194: ok 31257
194: ok 31258
194: ok 31259
194: ok 31260
194: ok 31261
194: ok 31262
194: ok 31263
194: ok 31264
194: ok 31265
194: ok 31266
194: ok 31267
194: ok 31268
194: ok 31269
194: ok 31270
194: ok 31271
194: ok 31272
194: ok 31273
194: ok 31274
194: ok 31275
194: ok 31276
194: ok 31277
194: ok 31278
194: ok 31279
194: ok 31280
194: ok 31281
194: ok 31282
194: ok 31283
194: ok 31284
194: ok 31285
194: ok 31286
194: ok 31287
194: ok 31288
194: ok 31289
194: ok 31290
194: ok 31291
194: ok 31292
194: ok 31293
194: ok 31294
194: ok 31295
194: ok 31296
194: ok 31297
194: ok 31298
194: ok 31299
194: ok 31300
194: ok 31301
194: ok 31302
194: ok 31303
194: ok 31304
194: ok 31305
194: ok 31306
194: ok 31307
194: ok 31308
194: ok 31309
194: ok 31310
194: ok 31311
194: ok 31312
194: ok 31313
194: ok 31314
194: ok 31315
194: ok 31316
194: ok 31317
194: ok 31318
194: ok 31319
194: ok 31320
194: ok 31321
194: ok 31322
194: ok 31323
194: ok 31324
194: ok 31325
194: ok 31326
194: ok 31327
194: ok 31328
194: ok 31329
194: ok 31330
194: ok 31331
194: ok 31332
194: ok 31333
194: ok 31334
194: ok 31335
194: ok 31336
194: ok 31337
194: ok 31338
194: ok 31339
194: ok 31340
194: ok 31341
194: ok 31342
194: ok 31343
194: ok 31344
194: ok 31345
194: ok 31346
194: ok 31347
194: ok 31348
194: ok 31349
194: ok 31350
194: ok 31351
194: ok 31352
194: ok 31353
194: ok 31354
194: ok 31355
194: ok 31356
194: ok 31357
194: ok 31358
194: ok 31359
194: ok 31360
194: ok 31361
194: ok 31362
194: ok 31363
194: ok 31364
194: ok 31365
194: ok 31366
194: ok 31367
194: ok 31368
194: ok 31369
194: ok 31370
194: ok 31371
194: ok 31372
194: ok 31373
194: ok 31374
194: ok 31375
194: ok 31376
194: ok 31377
194: ok 31378
194: ok 31379
194: ok 31380
194: ok 31381
194: ok 31382
194: ok 31383
194: ok 31384
194: ok 31385
194: ok 31386
194: ok 31387
194: ok 31388
194: ok 31389
194: ok 31390
194: ok 31391
194: ok 31392
194: ok 31393
194: ok 31394
194: ok 31395
194: ok 31396
194: ok 31397
194: ok 31398
194: ok 31399
194: ok 31400
194: ok 31401
194: ok 31402
194: ok 31403
194: ok 31404
194: ok 31405
194: ok 31406
194: ok 31407
194: ok 31408
194: ok 31409
194: ok 31410
194: ok 31411
194: ok 31412
194: ok 31413
194: ok 31414
194: ok 31415
194: ok 31416
194: ok 31417
194: ok 31418
194: ok 31419
194: ok 31420
194: ok 31421
194: ok 31422
194: ok 31423
194: ok 31424
194: ok 31425
194: ok 31426
194: ok 31427
194: ok 31428
194: ok 31429
194: ok 31430
194: ok 31431
194: ok 31432
194: ok 31433
194: ok 31434
194: ok 31435
194: ok 31436
194: ok 31437
194: ok 31438
194: ok 31439
194: ok 31440
194: ok 31441
194: ok 31442
194: ok 31443
194: ok 31444
194: ok 31445
194: ok 31446
194: ok 31447
194: ok 31448
194: ok 31449
194: ok 31450
194: ok 31451
194: ok 31452
194: ok 31453
194: ok 31454
194: ok 31455
194: ok 31456
194: ok 31457
194: ok 31458
194: ok 31459
194: ok 31460
194: ok 31461
194: ok 31462
194: ok 31463
194: ok 31464
194: ok 31465
194: ok 31466
194: ok 31467
194: ok 31468
194: ok 31469
194: ok 31470
194: ok 31471
194: ok 31472
194: ok 31473
194: ok 31474
194: ok 31475
194: ok 31476
194: ok 31477
194: ok 31478
194: ok 31479
194: ok 31480
194: ok 31481
194: ok 31482
194: ok 31483
194: ok 31484
194: ok 31485
194: ok 31486
194: ok 31487
194: ok 31488
194: ok 31489
194: ok 31490
194: ok 31491
194: ok 31492
194: ok 31493
194: ok 31494
194: ok 31495
194: ok 31496
194: ok 31497
194: ok 31498
194: ok 31499
194: ok 31500
194: ok 31501
194: ok 31502
194: ok 31503
194: ok 31504
194: ok 31505
194: ok 31506
194: ok 31507
194: ok 31508
194: ok 31509
194: ok 31510
194: ok 31511
194: ok 31512
194: ok 31513
194: ok 31514
194: ok 31515
194: ok 31516
194: ok 31517
194: ok 31518
194: ok 31519
194: ok 31520
194: ok 31521
194: ok 31522
194: ok 31523
194: ok 31524
194: ok 31525
194: ok 31526
194: ok 31527
194: ok 31528
194: ok 31529
194: ok 31530
194: ok 31531
194: ok 31532
194: ok 31533
194: ok 31534
194: ok 31535
194: ok 31536
194: ok 31537
194: ok 31538
194: ok 31539
194: ok 31540
194: ok 31541
194: ok 31542
194: ok 31543
194: ok 31544
194: ok 31545
194: ok 31546
194: ok 31547
194: ok 31548
194: ok 31549
194: ok 31550
194: ok 31551
194: ok 31552
194: ok 31553
194: ok 31554
194: ok 31555
194: ok 31556
194: ok 31557
194: ok 31558
194: ok 31559
194: ok 31560
194: ok 31561
194: ok 31562
194: ok 31563
194: ok 31564
194: ok 31565
194: ok 31566
194: ok 31567
194: ok 31568
194: ok 31569
194: ok 31570
194: ok 31571
194: ok 31572
194: ok 31573
194: ok 31574
194: ok 31575
194: ok 31576
194: ok 31577
194: ok 31578
194: ok 31579
194: ok 31580
194: ok 31581
194: ok 31582
194: ok 31583
194: ok 31584
194: ok 31585
194: ok 31586
194: ok 31587
194: ok 31588
194: ok 31589
194: ok 31590
194: ok 31591
194: ok 31592
194: ok 31593
194: ok 31594
194: ok 31595
194: ok 31596
194: ok 31597
194: ok 31598
194: ok 31599
194: ok 31600
194: ok 31601
194: ok 31602
194: ok 31603
194: ok 31604
194: ok 31605
194: ok 31606
194: ok 31607
194: ok 31608
194: ok 31609
194: ok 31610
194: ok 31611
194: ok 31612
194: ok 31613
194: ok 31614
194: ok 31615
194: ok 31616
194: ok 31617
194: ok 31618
194: ok 31619
194: ok 31620
194: ok 31621
194: ok 31622
194: ok 31623
194: ok 31624
194: ok 31625
194: ok 31626
194: ok 31627
194: ok 31628
194: ok 31629
194: ok 31630
194: ok 31631
194: ok 31632
194: ok 31633
194: ok 31634
194: ok 31635
194: ok 31636
194: ok 31637
194: ok 31638
194: ok 31639
194: ok 31640
194: ok 31641
194: ok 31642
194: ok 31643
194: ok 31644
194: ok 31645
194: ok 31646
194: ok 31647
194: ok 31648
194: ok 31649
194: ok 31650
194: ok 31651
194: ok 31652
194: ok 31653
194: ok 31654
194: ok 31655
194: ok 31656
194: ok 31657
194: ok 31658
194: ok 31659
194: ok 31660
194: ok 31661
194: ok 31662
194: ok 31663
194: ok 31664
194: ok 31665
194: ok 31666
194: ok 31667
194: ok 31668
194: ok 31669
194: ok 31670
194: ok 31671
194: ok 31672
194: ok 31673
194: ok 31674
194: ok 31675
194: ok 31676
194: ok 31677
194: ok 31678
194: ok 31679
194: ok 31680
194: ok 31681
194: ok 31682
194: ok 31683
194: ok 31684
194: ok 31685
194: ok 31686
194: ok 31687
194: ok 31688
194: ok 31689
194: ok 31690
194: ok 31691
194: ok 31692
194: ok 31693
194: ok 31694
194: ok 31695
194: ok 31696
194: ok 31697
194: ok 31698
194: ok 31699
194: ok 31700
194: ok 31701
194: ok 31702
194: ok 31703
194: ok 31704
194: ok 31705
194: ok 31706
194: ok 31707
194: ok 31708
194: ok 31709
194: ok 31710
194: ok 31711
194: ok 31712
194: ok 31713
194: ok 31714
194: ok 31715
194: ok 31716
194: ok 31717
194: ok 31718
194: ok 31719
194: ok 31720
194: ok 31721
194: ok 31722
194: ok 31723
194: ok 31724
194: ok 31725
194: ok 31726
194: ok 31727
194: ok 31728
194: ok 31729
194: ok 31730
194: ok 31731
194: ok 31732
194: ok 31733
194: ok 31734
194: ok 31735
194: ok 31736
194: ok 31737
194: ok 31738
194: ok 31739
194: ok 31740
194: ok 31741
194: ok 31742
194: ok 31743
194: ok 31744
194: ok 31745
194: ok 31746
194: ok 31747
194: ok 31748
194: ok 31749
194: ok 31750
194: ok 31751
194: ok 31752
194: ok 31753
194: ok 31754
194: ok 31755
194: ok 31756
194: ok 31757
194: ok 31758
194: ok 31759
194: ok 31760
194: ok 31761
194: ok 31762
194: ok 31763
194: ok 31764
194: ok 31765
194: ok 31766
194: ok 31767
194: ok 31768
194: ok 31769
194: ok 31770
194: ok 31771
194: ok 31772
194: ok 31773
194: ok 31774
194: ok 31775
194: ok 31776
194: ok 31777
194: ok 31778
194: ok 31779
194: ok 31780
194: ok 31781
194: ok 31782
194: ok 31783
194: ok 31784
194: ok 31785
194: ok 31786
194: ok 31787
194: ok 31788
194: ok 31789
194: ok 31790
194: ok 31791
194: ok 31792
194: ok 31793
194: ok 31794
194: ok 31795
194: ok 31796
194: ok 31797
194: ok 31798
194: ok 31799
194: ok 31800
194: ok 31801
194: ok 31802
194: ok 31803
194: ok 31804
194: ok 31805
194: ok 31806
194: ok 31807
194: ok 31808
194: ok 31809
194: ok 31810
194: ok 31811
194: ok 31812
194: ok 31813
194: ok 31814
194: ok 31815
194: ok 31816
194: ok 31817
194: ok 31818
194: ok 31819
194: ok 31820
194: ok 31821
194: ok 31822
194: ok 31823
194: ok 31824
194: ok 31825
194: ok 31826
194: ok 31827
194: ok 31828
194: ok 31829
194: ok 31830
194: ok 31831
194: ok 31832
194: ok 31833
194: ok 31834
194: ok 31835
194: ok 31836
194: ok 31837
194: ok 31838
194: ok 31839
194: ok 31840
194: ok 31841
194: ok 31842
194: ok 31843
194: ok 31844
194: ok 31845
194: ok 31846
194: ok 31847
194: ok 31848
194: ok 31849
194: ok 31850
194: ok 31851
194: ok 31852
194: ok 31853
194: ok 31854
194: ok 31855
194: ok 31856
194: ok 31857
194: ok 31858
194: ok 31859
194: ok 31860
194: ok 31861
194: ok 31862
194: ok 31863
194: ok 31864
194: ok 31865
194: ok 31866
194: ok 31867
194: ok 31868
194: ok 31869
194: ok 31870
194: ok 31871
194: ok 31872
194: ok 31873
194: ok 31874
194: ok 31875
194: ok 31876
194: ok 31877
194: ok 31878
194: ok 31879
194: ok 31880
194: ok 31881
194: ok 31882
194: ok 31883
194: ok 31884
194: ok 31885
194: ok 31886
194: ok 31887
194: ok 31888
194: ok 31889
194: ok 31890
194: ok 31891
194: ok 31892
194: ok 31893
194: ok 31894
194: ok 31895
194: ok 31896
194: ok 31897
194: ok 31898
194: ok 31899
194: ok 31900
194: ok 31901
194: ok 31902
194: ok 31903
194: ok 31904
194: ok 31905
194: ok 31906
194: ok 31907
194: ok 31908
194: ok 31909
194: ok 31910
194: ok 31911
194: ok 31912
194: ok 31913
194: ok 31914
194: ok 31915
194: ok 31916
194: ok 31917
194: ok 31918
194: ok 31919
194: ok 31920
194: ok 31921
194: ok 31922
194: ok 31923
194: ok 31924
194: ok 31925
194: ok 31926
194: ok 31927
194: ok 31928
194: ok 31929
194: ok 31930
194: ok 31931
194: ok 31932
194: ok 31933
194: ok 31934
194: ok 31935
194: ok 31936
194: ok 31937
194: ok 31938
194: ok 31939
194: ok 31940
194: ok 31941
194: ok 31942
194: ok 31943
194: ok 31944
194: ok 31945
194: ok 31946
194: ok 31947
194: ok 31948
194: ok 31949
194: ok 31950
194: ok 31951
194: ok 31952
194: ok 31953
194: ok 31954
194: ok 31955
194: ok 31956
194: ok 31957
194: ok 31958
194: ok 31959
194: ok 31960
194: ok 31961
194: ok 31962
194: ok 31963
194: ok 31964
194: ok 31965
194: ok 31966
194: ok 31967
194: ok 31968
194: ok 31969
194: ok 31970
194: ok 31971
194: ok 31972
194: ok 31973
194: ok 31974
194: ok 31975
194: ok 31976
194: ok 31977
194: ok 31978
194: ok 31979
194: ok 31980
194: ok 31981
194: ok 31982
194: ok 31983
194: ok 31984
194: ok 31985
194: ok 31986
194: ok 31987
194: ok 31988
194: ok 31989
194: ok 31990
194: ok 31991
194: ok 31992
194: ok 31993
194: ok 31994
194: ok 31995
194: ok 31996
194: ok 31997
194: ok 31998
194: ok 31999
194: ok 32000
194: ok 32001
194: ok 32002
194: ok 32003
194: ok 32004
194: ok 32005
194: ok 32006
194: ok 32007
194: ok 32008
194: ok 32009
194: ok 32010
194: ok 32011
194: ok 32012
194: ok 32013
194: ok 32014
194: ok 32015
194: ok 32016
194: ok 32017
194: ok 32018
194: ok 32019
194: ok 32020
194: ok 32021
194: ok 32022
194: ok 32023
194: ok 32024
194: ok 32025
194: ok 32026
194: ok 32027
194: ok 32028
194: ok 32029
194: ok 32030
194: ok 32031
194: ok 32032
194: ok 32033
194: ok 32034
194: ok 32035
194: ok 32036
194: ok 32037
194: ok 32038
194: ok 32039
194: ok 32040
194: ok 32041
194: ok 32042
194: ok 32043
194: ok 32044
194: ok 32045
194: ok 32046
194: ok 32047
194: ok 32048
194: ok 32049
194: ok 32050
194: ok 32051
194: ok 32052
194: ok 32053
194: ok 32054
194: ok 32055
194: ok 32056
194: ok 32057
194: ok 32058
194: ok 32059
194: ok 32060
194: ok 32061
194: ok 32062
194: ok 32063
194: ok 32064
194: ok 32065
194: ok 32066
194: ok 32067
194: ok 32068
194: ok 32069
194: ok 32070
194: ok 32071
194: ok 32072
194: ok 32073
194: ok 32074
194: ok 32075
194: ok 32076
194: ok 32077
194: ok 32078
194: ok 32079
194: ok 32080
194: ok 32081
194: ok 32082
194: ok 32083
194: ok 32084
194: ok 32085
194: ok 32086
194: ok 32087
194: ok 32088
194: ok 32089
194: ok 32090
194: ok 32091
194: ok 32092
194: ok 32093
194: ok 32094
194: ok 32095
194: ok 32096
194: ok 32097
194: ok 32098
194: ok 32099
194: ok 32100
194: ok 32101
194: ok 32102
194: ok 32103
194: ok 32104
194: ok 32105
194: ok 32106
194: ok 32107
194: ok 32108
194: ok 32109
194: ok 32110
194: ok 32111
194: ok 32112
194: ok 32113
194: ok 32114
194: ok 32115
194: ok 32116
194: ok 32117
194: ok 32118
194: ok 32119
194: ok 32120
194: ok 32121
194: ok 32122
194: ok 32123
194: ok 32124
194: ok 32125
194: ok 32126
194: ok 32127
194: ok 32128
194: ok 32129
194: ok 32130
194: ok 32131
194: ok 32132
194: ok 32133
194: ok 32134
194: ok 32135
194: ok 32136
194: ok 32137
194: ok 32138
194: ok 32139
194: ok 32140
194: ok 32141
194: ok 32142
194: ok 32143
194: ok 32144
194: ok 32145
194: ok 32146
194: ok 32147
194: ok 32148
194: ok 32149
194: ok 32150
194: ok 32151
194: ok 32152
194: ok 32153
194: ok 32154
194: ok 32155
194: ok 32156
194: ok 32157
194: ok 32158
194: ok 32159
194: ok 32160
194: ok 32161
194: ok 32162
194: ok 32163
194: ok 32164
194: ok 32165
194: ok 32166
194: ok 32167
194: ok 32168
194: ok 32169
194: ok 32170
194: ok 32171
194: ok 32172
194: ok 32173
194: ok 32174
194: ok 32175
194: ok 32176
194: ok 32177
194: ok 32178
194: ok 32179
194: ok 32180
194: ok 32181
194: ok 32182
194: ok 32183
194: ok 32184
194: ok 32185
194: ok 32186
194: ok 32187
194: ok 32188
194: ok 32189
194: ok 32190
194: ok 32191
194: ok 32192
194: ok 32193
194: ok 32194
194: ok 32195
194: ok 32196
194: ok 32197
194: ok 32198
194: ok 32199
194: ok 32200
194: ok 32201
194: ok 32202
194: ok 32203
194: ok 32204
194: ok 32205
194: ok 32206
194: ok 32207
194: ok 32208
194: ok 32209
194: ok 32210
194: ok 32211
194: ok 32212
194: ok 32213
194: ok 32214
194: ok 32215
194: ok 32216
194: ok 32217
194: ok 32218
194: ok 32219
194: ok 32220
194: ok 32221
194: ok 32222
194: ok 32223
194: ok 32224
194: ok 32225
194: ok 32226
194: ok 32227
194: ok 32228
194: ok 32229
194: ok 32230
194: ok 32231
194: ok 32232
194: ok 32233
194: ok 32234
194: ok 32235
194: ok 32236
194: ok 32237
194: ok 32238
194: ok 32239
194: ok 32240
194: ok 32241
194: ok 32242
194: ok 32243
194: ok 32244
194: ok 32245
194: ok 32246
194: ok 32247
194: ok 32248
194: ok 32249
194: ok 32250
194: ok 32251
194: ok 32252
194: ok 32253
194: ok 32254
194: ok 32255
194: ok 32256
194: ok 32257
194: ok 32258
194: ok 32259
194: ok 32260
194: ok 32261
194: ok 32262
194: ok 32263
194: ok 32264
194: ok 32265
194: ok 32266
194: ok 32267
194: ok 32268
194: ok 32269
194: ok 32270
194: ok 32271
194: ok 32272
194: ok 32273
194: ok 32274
194: ok 32275
194: ok 32276
194: ok 32277
194: ok 32278
194: ok 32279
194: ok 32280
194: ok 32281
194: ok 32282
194: ok 32283
194: ok 32284
194: ok 32285
194: ok 32286
194: ok 32287
194: ok 32288
194: ok 32289
194: ok 32290
194: ok 32291
194: ok 32292
194: ok 32293
194: ok 32294
194: ok 32295
194: ok 32296
194: ok 32297
194: ok 32298
194: ok 32299
194: ok 32300
194: ok 32301
194: ok 32302
194: ok 32303
194: ok 32304
194: ok 32305
194: ok 32306
194: ok 32307
194: ok 32308
194: ok 32309
194: ok 32310
194: ok 32311
194: ok 32312
194: ok 32313
194: ok 32314
194: ok 32315
194: ok 32316
194: ok 32317
194: ok 32318
194: ok 32319
194: ok 32320
194: ok 32321
194: ok 32322
194: ok 32323
194: ok 32324
194: ok 32325
194: ok 32326
194: ok 32327
194: ok 32328
194: ok 32329
194: ok 32330
194: ok 32331
194: ok 32332
194: ok 32333
194: ok 32334
194: ok 32335
194: ok 32336
194: ok 32337
194: ok 32338
194: ok 32339
194: ok 32340
194: ok 32341
194: ok 32342
194: ok 32343
194: ok 32344
194: ok 32345
194: ok 32346
194: ok 32347
194: ok 32348
194: ok 32349
194: ok 32350
194: ok 32351
194: ok 32352
194: ok 32353
194: ok 32354
194: ok 32355
194: ok 32356
194: ok 32357
194: ok 32358
194: ok 32359
194: ok 32360
194: ok 32361
194: ok 32362
194: ok 32363
194: ok 32364
194: ok 32365
194: ok 32366
194: ok 32367
194: ok 32368
194: ok 32369
194: ok 32370
194: ok 32371
194: ok 32372
194: ok 32373
194: ok 32374
194: ok 32375
194: ok 32376
194: ok 32377
194: ok 32378
194: ok 32379
194: ok 32380
194: ok 32381
194: ok 32382
194: ok 32383
194: ok 32384
194: ok 32385
194: ok 32386
194: ok 32387
194: ok 32388
194: ok 32389
194: ok 32390
194: ok 32391
194: ok 32392
194: ok 32393
194: ok 32394
194: ok 32395
194: ok 32396
194: ok 32397
194: ok 32398
194: ok 32399
194: ok 32400
194: ok 32401
194: ok 32402
194: ok 32403
194: ok 32404
194: ok 32405
194: ok 32406
194: ok 32407
194: ok 32408
194: ok 32409
194: ok 32410
194: ok 32411
194: ok 32412
194: ok 32413
194: ok 32414
194: ok 32415
194: ok 32416
194: ok 32417
194: ok 32418
194: ok 32419
194: ok 32420
194: ok 32421
194: ok 32422
194: ok 32423
194: ok 32424
194: ok 32425
194: ok 32426
194: ok 32427
194: ok 32428
194: ok 32429
194: ok 32430
194: ok 32431
194: ok 32432
194: ok 32433
194: ok 32434
194: ok 32435
194: ok 32436
194: ok 32437
194: ok 32438
194: ok 32439
194: ok 32440
194: ok 32441
194: ok 32442
194: ok 32443
194: ok 32444
194: ok 32445
194: ok 32446
194: ok 32447
194: ok 32448
194: ok 32449
194: ok 32450
194: ok 32451
194: ok 32452
194: ok 32453
194: ok 32454
194: ok 32455
194: ok 32456
194: ok 32457
194: ok 32458
194: ok 32459
194: ok 32460
194: ok 32461
194: ok 32462
194: ok 32463
194: ok 32464
194: ok 32465
194: ok 32466
194: ok 32467
194: ok 32468
194: ok 32469
194: ok 32470
194: ok 32471
194: ok 32472
194: ok 32473
194: ok 32474
194: ok 32475
194: ok 32476
194: ok 32477
194: ok 32478
194: ok 32479
194: ok 32480
194: ok 32481
194: ok 32482
194: ok 32483
194: ok 32484
194: ok 32485
194: ok 32486
194: ok 32487
194: ok 32488
194: ok 32489
194: ok 32490
194: ok 32491
194: ok 32492
194: ok 32493
194: ok 32494
194: ok 32495
194: ok 32496
194: ok 32497
194: ok 32498
194: ok 32499
194: ok 32500
194: ok 32501
194: ok 32502
194: ok 32503
194: ok 32504
194: ok 32505
194: ok 32506
194: ok 32507
194: ok 32508
194: ok 32509
194: ok 32510
194: ok 32511
194: ok 32512
194: ok 32513
194: ok 32514
194: ok 32515
194: ok 32516
194: ok 32517
194: ok 32518
194: ok 32519
194: ok 32520
194: ok 32521
194: ok 32522
194: ok 32523
194: ok 32524
194: ok 32525
194: ok 32526
194: ok 32527
194: ok 32528
194: ok 32529
194: ok 32530
194: ok 32531
194: ok 32532
194: ok 32533
194: ok 32534
194: ok 32535
194: ok 32536
194: ok 32537
194: ok 32538
194: ok 32539
194: ok 32540
194: ok 32541
194: ok 32542
194: ok 32543
194: ok 32544
194: ok 32545
194: ok 32546
194: ok 32547
194: ok 32548
194: ok 32549
194: ok 32550
194: ok 32551
194: ok 32552
194: ok 32553
194: ok 32554
194: ok 32555
194: ok 32556
194: ok 32557
194: ok 32558
194: ok 32559
194: ok 32560
194: ok 32561
194: ok 32562
194: ok 32563
194: ok 32564
194: ok 32565
194: ok 32566
194: ok 32567
194: ok 32568
194: ok 32569
194: ok 32570
194: ok 32571
194: ok 32572
194: ok 32573
194: ok 32574
194: ok 32575
194: ok 32576
194: ok 32577
194: ok 32578
194: ok 32579
194: ok 32580
194: ok 32581
194: ok 32582
194: ok 32583
194: ok 32584
194: ok 32585
194: ok 32586
194: ok 32587
194: ok 32588
194: ok 32589
194: ok 32590
194: ok 32591
194: ok 32592
194: ok 32593
194: ok 32594
194: ok 32595
194: ok 32596
194: ok 32597
194: ok 32598
194: ok 32599
194: ok 32600
194: ok 32601
194: ok 32602
194: ok 32603
194: ok 32604
194: ok 32605
194: ok 32606
194: ok 32607
194: ok 32608
194: ok 32609
194: ok 32610
194: ok 32611
194: ok 32612
194: ok 32613
194: ok 32614
194: ok 32615
194: ok 32616
194: ok 32617
194: ok 32618
194: ok 32619
194: ok 32620
194: ok 32621
194: ok 32622
194: ok 32623
194: ok 32624
194: ok 32625
194: ok 32626
194: ok 32627
194: ok 32628
194: ok 32629
194: ok 32630
194: ok 32631
194: ok 32632
194: ok 32633
194: ok 32634
194: ok 32635
194: ok 32636
194: ok 32637
194: ok 32638
194: ok 32639
194: ok 32640
194: ok 32641
194: ok 32642
194: ok 32643
194: ok 32644
194: ok 32645
194: ok 32646
194: ok 32647
194: ok 32648
194: ok 32649
194: ok 32650
194: ok 32651
194: ok 32652
194: ok 32653
194: ok 32654
194: ok 32655
194: ok 32656
194: ok 32657
194: ok 32658
194: ok 32659
194: ok 32660
194: ok 32661
194: ok 32662
194: ok 32663
194: ok 32664
194: ok 32665
194: ok 32666
194: ok 32667
194: ok 32668
194: ok 32669
194: ok 32670
194: ok 32671
194: ok 32672
194: ok 32673
194: ok 32674
194: ok 32675
194: ok 32676
194: ok 32677
194: ok 32678
194: ok 32679
194: ok 32680
194: ok 32681
194: ok 32682
194: ok 32683
194: ok 32684
194: ok 32685
194: ok 32686
194: ok 32687
194: ok 32688
194: ok 32689
194: ok 32690
194: ok 32691
194: ok 32692
194: ok 32693
194: ok 32694
194: ok 32695
194: ok 32696
194: ok 32697
194: ok 32698
194: ok 32699
194: ok 32700
194: ok 32701
194: ok 32702
194: ok 32703
194: ok 32704
194: ok 32705
194: ok 32706
194: ok 32707
194: ok 32708
194: ok 32709
194: ok 32710
194: ok 32711
194: ok 32712
194: ok 32713
194: ok 32714
194: ok 32715
194: ok 32716
194: ok 32717
194: ok 32718
194: ok 32719
194: ok 32720
194: ok 32721
194: ok 32722
194: ok 32723
194: ok 32724
194: ok 32725
194: ok 32726
194: ok 32727
194: ok 32728
194: ok 32729
194: ok 32730
194: ok 32731
194: ok 32732
194: ok 32733
194: ok 32734
194: ok 32735
194: ok 32736
194: ok 32737
194: ok 32738
194: ok 32739
194: ok 32740
194: ok 32741
194: ok 32742
194: ok 32743
194: ok 32744
194: ok 32745
194: ok 32746
194: ok 32747
194: ok 32748
194: ok 32749
194: ok 32750
194: ok 32751
194: ok 32752
194: ok 32753
194: ok 32754
194: ok 32755
194: ok 32756
194: ok 32757
194: ok 32758
194: ok 32759
194: ok 32760
194: ok 32761
194: ok 32762
194: ok 32763
194: ok 32764
194: ok 32765
194: ok 32766
194: ok 32767
194: ok 32768
194: ok 32769
194: ok 32770
194: ok 32771
194: ok 32772
194: ok 32773
194: ok 32774
194: ok 32775
194: ok 32776
194: ok 32777
194: ok 32778
194: ok 32779
194: ok 32780
194: ok 32781
194: ok 32782
194: ok 32783
194: ok 32784
194: ok 32785
194: ok 32786
194: ok 32787
194: ok 32788
194: ok 32789
194: ok 32790
194: ok 32791
194: ok 32792
194: ok 32793
194: ok 32794
194: ok 32795
194: ok 32796
194: ok 32797
194: ok 32798
194: ok 32799
194: ok 32800
194: ok 32801
194: ok 32802
194: ok 32803
194: ok 32804
194: ok 32805
194: ok 32806
194: ok 32807
194: ok 32808
194: ok 32809
194: ok 32810
194: ok 32811
194: ok 32812
194: ok 32813
194: ok 32814
194: ok 32815
194: ok 32816
194: ok 32817
194: ok 32818
194: ok 32819
194: ok 32820
194: ok 32821
194: ok 32822
194: ok 32823
194: ok 32824
194: ok 32825
194: ok 32826
194: ok 32827
194: ok 32828
194: ok 32829
194: ok 32830
194: ok 32831
194: ok 32832
194: ok 32833
194: ok 32834
194: ok 32835
194: ok 32836
194: ok 32837
194: ok 32838
194: ok 32839
194: ok 32840
194: ok 32841
194: ok 32842
194: ok 32843
194: ok 32844
194: ok 32845
194: ok 32846
194: ok 32847
194: ok 32848
194: ok 32849
194: ok 32850
194: ok 32851
194: ok 32852
194: ok 32853
194: ok 32854
194: ok 32855
194: ok 32856
194: ok 32857
194: ok 32858
194: ok 32859
194: ok 32860
194: ok 32861
194: ok 32862
194: ok 32863
194: ok 32864
194: ok 32865
194: ok 32866
194: ok 32867
194: ok 32868
194: ok 32869
194: ok 32870
194: ok 32871
194: ok 32872
194: ok 32873
194: ok 32874
194: ok 32875
194: ok 32876
194: ok 32877
194: ok 32878
194: ok 32879
194: ok 32880
194: ok 32881
194: ok 32882
194: ok 32883
194: ok 32884
194: ok 32885
194: ok 32886
194: ok 32887
194: ok 32888
194: ok 32889
194: ok 32890
194: ok 32891
194: ok 32892
194: ok 32893
194: ok 32894
194: ok 32895
194: ok 32896
194: ok 32897
194: ok 32898
194: ok 32899
194: ok 32900
194: ok 32901
194: ok 32902
194: ok 32903
194: ok 32904
194: ok 32905
194: ok 32906
194: ok 32907
194: ok 32908
194: ok 32909
194: ok 32910
194: ok 32911
194: ok 32912
194: ok 32913
194: ok 32914
194: ok 32915
194: ok 32916
194: ok 32917
194: ok 32918
194: ok 32919
194: ok 32920
194: ok 32921
194: ok 32922
194: ok 32923
194: ok 32924
194: ok 32925
194: ok 32926
194: ok 32927
194: ok 32928
194: ok 32929
194: ok 32930
194: ok 32931
194: ok 32932
194: ok 32933
194: ok 32934
194: ok 32935
194: ok 32936
194: ok 32937
194: ok 32938
194: ok 32939
194: ok 32940
194: ok 32941
194: ok 32942
194: ok 32943
194: ok 32944
194: ok 32945
194: ok 32946
194: ok 32947
194: ok 32948
194: ok 32949
194: ok 32950
194: ok 32951
194: ok 32952
194: ok 32953
194: ok 32954
194: ok 32955
194: ok 32956
194: ok 32957
194: ok 32958
194: ok 32959
194: ok 32960
194: ok 32961
194: ok 32962
194: ok 32963
194: ok 32964
194: ok 32965
194: ok 32966
194: ok 32967
194: ok 32968
194: ok 32969
194: ok 32970
194: ok 32971
194: ok 32972
194: ok 32973
194: ok 32974
194: ok 32975
194: ok 32976
194: ok 32977
194: ok 32978
194: ok 32979
194: ok 32980
194: ok 32981
194: ok 32982
194: ok 32983
194: ok 32984
194: ok 32985
194: ok 32986
194: ok 32987
194: ok 32988
194: ok 32989
194: ok 32990
194: ok 32991
194: ok 32992
194: ok 32993
194: ok 32994
194: ok 32995
194: ok 32996
194: ok 32997
194: ok 32998
194: ok 32999
194: ok 33000
194: ok 33001
194: ok 33002
194: ok 33003
194: ok 33004
194: ok 33005
194: ok 33006
194: ok 33007
194: ok 33008
194: ok 33009
194: ok 33010
194: ok 33011
194: ok 33012
194: ok 33013
194: ok 33014
194: ok 33015
194: ok 33016
194: ok 33017
194: ok 33018
194: ok 33019
194: ok 33020
194: ok 33021
194: ok 33022
194: ok 33023
194: ok 33024
194: ok 33025
194: ok 33026
194: ok 33027
194: ok 33028
194: ok 33029
194: ok 33030
194: ok 33031
194: ok 33032
194: ok 33033
194: ok 33034
194: ok 33035
194: ok 33036
194: ok 33037
194: ok 33038
194: ok 33039
194: ok 33040
194: ok 33041
194: ok 33042
194: ok 33043
194: ok 33044
194: ok 33045
194: ok 33046
194: ok 33047
194: ok 33048
194: ok 33049
194: ok 33050
194: ok 33051
194: ok 33052
194: ok 33053
194: ok 33054
194: ok 33055
194: ok 33056
194: ok 33057
194: ok 33058
194: ok 33059
194: ok 33060
194: ok 33061
194: ok 33062
194: ok 33063
194: ok 33064
194: ok 33065
194: ok 33066
194: ok 33067
194: ok 33068
194: ok 33069
194: ok 33070
194: ok 33071
194: ok 33072
194: ok 33073
194: ok 33074
194: ok 33075
194: ok 33076
194: ok 33077
194: ok 33078
194: ok 33079
194: ok 33080
194: ok 33081
194: ok 33082
194: ok 33083
194: ok 33084
194: ok 33085
194: ok 33086
194: ok 33087
194: ok 33088
194: ok 33089
194: ok 33090
194: ok 33091
194: ok 33092
194: ok 33093
194: ok 33094
194: ok 33095
194: ok 33096
194: ok 33097
194: ok 33098
194: ok 33099
194: ok 33100
194: ok 33101
194: ok 33102
194: ok 33103
194: ok 33104
194: ok 33105
194: ok 33106
194: ok 33107
194: ok 33108
194: ok 33109
194: ok 33110
194: ok 33111
194: ok 33112
194: ok 33113
194: ok 33114
194: ok 33115
194: ok 33116
194: ok 33117
194: ok 33118
194: ok 33119
194: ok 33120
194: ok 33121
194: ok 33122
194: ok 33123
194: ok 33124
194: ok 33125
194: ok 33126
194: ok 33127
194: ok 33128
194: ok 33129
194: ok 33130
194: ok 33131
194: ok 33132
194: ok 33133
194: ok 33134
194: ok 33135
194: ok 33136
194: ok 33137
194: ok 33138
194: ok 33139
194: ok 33140
194: ok 33141
194: ok 33142
194: ok 33143
194: ok 33144
194: ok 33145
194: ok 33146
194: ok 33147
194: ok 33148
194: ok 33149
194: ok 33150
194: ok 33151
194: ok 33152
194: ok 33153
194: ok 33154
194: ok 33155
194: ok 33156
194: ok 33157
194: ok 33158
194: ok 33159
194: ok 33160
194: ok 33161
194: ok 33162
194: ok 33163
194: ok 33164
194: ok 33165
194: ok 33166
194: ok 33167
194: ok 33168
194: ok 33169
194: ok 33170
194: ok 33171
194: ok 33172
194: ok 33173
194: ok 33174
194: ok 33175
194: ok 33176
194: ok 33177
194: ok 33178
194: ok 33179
194: ok 33180
194: ok 33181
194: ok 33182
194: ok 33183
194: ok 33184
194: ok 33185
194: ok 33186
194: ok 33187
194: ok 33188
194: ok 33189
194: ok 33190
194: ok 33191
194: ok 33192
194: ok 33193
194: ok 33194
194: ok 33195
194: ok 33196
194: ok 33197
194: ok 33198
194: ok 33199
194: ok 33200
194: ok 33201
194: ok 33202
194: ok 33203
194: ok 33204
194: ok 33205
194: ok 33206
194: ok 33207
194: ok 33208
194: ok 33209
194: ok 33210
194: ok 33211
194: ok 33212
194: ok 33213
194: ok 33214
194: ok 33215
194: ok 33216
194: ok 33217
194: ok 33218
194: ok 33219
194: ok 33220
194: ok 33221
194: ok 33222
194: ok 33223
194: ok 33224
194: ok 33225
194: ok 33226
194: ok 33227
194: ok 33228
194: ok 33229
194: ok 33230
194: ok 33231
194: ok 33232
194: ok 33233
194: ok 33234
194: ok 33235
194: ok 33236
194: ok 33237
194: ok 33238
194: ok 33239
194: ok 33240
194: ok 33241
194: ok 33242
194: ok 33243
194: ok 33244
194: ok 33245
194: ok 33246
194: ok 33247
194: ok 33248
194: ok 33249
194: ok 33250
194: ok 33251
194: ok 33252
194: ok 33253
194: ok 33254
194: ok 33255
194: ok 33256
194: ok 33257
194: ok 33258
194: ok 33259
194: ok 33260
194: ok 33261
194: ok 33262
194: ok 33263
194: ok 33264
194: ok 33265
194: ok 33266
194: ok 33267
194: ok 33268
194: ok 33269
194: ok 33270
194: ok 33271
194: ok 33272
194: ok 33273
194: ok 33274
194: ok 33275
194: ok 33276
194: ok 33277
194: ok 33278
194: ok 33279
194: ok 33280
194: ok 33281
194: ok 33282
194: ok 33283
194: ok 33284
194: ok 33285
194: ok 33286
194: ok 33287
194: ok 33288
194: ok 33289
194: ok 33290
194: ok 33291
194: ok 33292
194: ok 33293
194: ok 33294
194: ok 33295
194: ok 33296
194: ok 33297
194: ok 33298
194: ok 33299
194: ok 33300
194: ok 33301
194: ok 33302
194: ok 33303
194: ok 33304
194: ok 33305
194: ok 33306
194: ok 33307
194: ok 33308
194: ok 33309
194: ok 33310
194: ok 33311
194: ok 33312
194: ok 33313
194: ok 33314
194: ok 33315
194: ok 33316
194: ok 33317
194: ok 33318
194: ok 33319
194: ok 33320
194: ok 33321
194: ok 33322
194: ok 33323
194: ok 33324
194: ok 33325
194: ok 33326
194: ok 33327
194: ok 33328
194: ok 33329
194: ok 33330
194: ok 33331
194: ok 33332
194: ok 33333
194: ok 33334
194: ok 33335
194: ok 33336
194: ok 33337
194: ok 33338
194: ok 33339
194: ok 33340
194: ok 33341
194: ok 33342
194: ok 33343
194: ok 33344
194: ok 33345
194: ok 33346
194: ok 33347
194: ok 33348
194: ok 33349
194: ok 33350
194: ok 33351
194: ok 33352
194: ok 33353
194: ok 33354
194: ok 33355
194: ok 33356
194: ok 33357
194: ok 33358
194: ok 33359
194: ok 33360
194: ok 33361
194: ok 33362
194: ok 33363
194: ok 33364
194: ok 33365
194: ok 33366
194: ok 33367
194: ok 33368
194: ok 33369
194: ok 33370
194: ok 33371
194: ok 33372
194: ok 33373
194: ok 33374
194: ok 33375
194: ok 33376
194: ok 33377
194: ok 33378
194: ok 33379
194: ok 33380
194: ok 33381
194: ok 33382
194: ok 33383
194: ok 33384
194: ok 33385
194: ok 33386
194: ok 33387
194: ok 33388
194: ok 33389
194: ok 33390
194: ok 33391
194: ok 33392
194: ok 33393
194: ok 33394
194: ok 33395
194: ok 33396
194: ok 33397
194: ok 33398
194: ok 33399
194: ok 33400
194: ok 33401
194: ok 33402
194: ok 33403
194: ok 33404
194: ok 33405
194: ok 33406
194: ok 33407
194: ok 33408
194: ok 33409
194: ok 33410
194: ok 33411
194: ok 33412
194: ok 33413
194: ok 33414
194: ok 33415
194: ok 33416
194: ok 33417
194: ok 33418
194: ok 33419
194: ok 33420
194: ok 33421
194: ok 33422
194: ok 33423
194: ok 33424
194: ok 33425
194: ok 33426
194: ok 33427
194: ok 33428
194: ok 33429
194: ok 33430
194: ok 33431
194: ok 33432
194: ok 33433
194: ok 33434
194: ok 33435
194: ok 33436
194: ok 33437
194: ok 33438
194: ok 33439
194: ok 33440
194: ok 33441
194: ok 33442
194: ok 33443
194: ok 33444
194: ok 33445
194: ok 33446
194: ok 33447
194: ok 33448
194: ok 33449
194: ok 33450
194: ok 33451
194: ok 33452
194: ok 33453
194: ok 33454
194: ok 33455
194: ok 33456
194: ok 33457
194: ok 33458
194: ok 33459
194: ok 33460
194: ok 33461
194: ok 33462
194: ok 33463
194: ok 33464
194: ok 33465
194: ok 33466
194: ok 33467
194: ok 33468
194: ok 33469
194: ok 33470
194: ok 33471
194: ok 33472
194: ok 33473
194: ok 33474
194: ok 33475
194: ok 33476
194: ok 33477
194: ok 33478
194: ok 33479
194: ok 33480
194: ok 33481
194: ok 33482
194: ok 33483
194: ok 33484
194: ok 33485
194: ok 33486
194: ok 33487
194: ok 33488
194: ok 33489
194: ok 33490
194: ok 33491
194: ok 33492
194: ok 33493
194: ok 33494
194: ok 33495
194: ok 33496
194: ok 33497
194: ok 33498
194: ok 33499
194: ok 33500
194: ok 33501
194: ok 33502
194: ok 33503
194: ok 33504
194: ok 33505
194: ok 33506
194: ok 33507
194: ok 33508
194: ok 33509
194: ok 33510
194: ok 33511
194: ok 33512
194: ok 33513
194: ok 33514
194: ok 33515
194: ok 33516
194: ok 33517
194: ok 33518
194: ok 33519
194: ok 33520
194: ok 33521
194: ok 33522
194: ok 33523
194: ok 33524
194: ok 33525
194: ok 33526
194: ok 33527
194: ok 33528
194: ok 33529
194: ok 33530
194: ok 33531
194: ok 33532
194: ok 33533
194: ok 33534
194: ok 33535
194: ok 33536
194: ok 33537
194: ok 33538
194: ok 33539
194: ok 33540
194: ok 33541
194: ok 33542
194: ok 33543
194: ok 33544
194: ok 33545
194: ok 33546
194: ok 33547
194: ok 33548
194: ok 33549
194: ok 33550
194: ok 33551
194: ok 33552
194: ok 33553
194: ok 33554
194: ok 33555
194: ok 33556
194: ok 33557
194: ok 33558
194: ok 33559
194: ok 33560
194: ok 33561
194: ok 33562
194: ok 33563
194: ok 33564
194: ok 33565
194: ok 33566
194: ok 33567
194: ok 33568
194: ok 33569
194: ok 33570
194: ok 33571
194: ok 33572
194: ok 33573
194: ok 33574
194: ok 33575
194: ok 33576
194: ok 33577
194: ok 33578
194: ok 33579
194: ok 33580
194: ok 33581
194: ok 33582
194: ok 33583
194: ok 33584
194: ok 33585
194: ok 33586
194: ok 33587
194: ok 33588
194: ok 33589
194: ok 33590
194: ok 33591
194: ok 33592
194: ok 33593
194: ok 33594
194: ok 33595
194: ok 33596
194: ok 33597
194: ok 33598
194: ok 33599
194: ok 33600
194: ok 33601
194: ok 33602
194: ok 33603
194: ok 33604
194: ok 33605
194: ok 33606
194: ok 33607
194: ok 33608
194: ok 33609
194: ok 33610
194: ok 33611
194: ok 33612
194: ok 33613
194: ok 33614
194: ok 33615
194: ok 33616
194: ok 33617
194: ok 33618
194: ok 33619
194: ok 33620
194: ok 33621
194: ok 33622
194: ok 33623
194: ok 33624
194: ok 33625
194: ok 33626
194: ok 33627
194: ok 33628
194: ok 33629
194: ok 33630
194: ok 33631
194: ok 33632
194: ok 33633
194: ok 33634
194: ok 33635
194: ok 33636
194: ok 33637
194: ok 33638
194: ok 33639
194: ok 33640
194: ok 33641
194: ok 33642
194: ok 33643
194: ok 33644
194: ok 33645
194: ok 33646
194: ok 33647
194: ok 33648
194: ok 33649
194: ok 33650
194: ok 33651
194: ok 33652
194: ok 33653
194: ok 33654
194: ok 33655
194: ok 33656
194: ok 33657
194: ok 33658
194: ok 33659
194: ok 33660
194: ok 33661
194: ok 33662
194: ok 33663
194: ok 33664
194: ok 33665
194: ok 33666
194: ok 33667
194: ok 33668
194: ok 33669
194: ok 33670
194: ok 33671
194: ok 33672
194: ok 33673
194: ok 33674
194: ok 33675
194: ok 33676
194: ok 33677
194: ok 33678
194: ok 33679
194: ok 33680
194: ok 33681
194: ok 33682
194: ok 33683
194: ok 33684
194: ok 33685
194: ok 33686
194: ok 33687
194: ok 33688
194: ok 33689
194: ok 33690
194: ok 33691
194: ok 33692
194: ok 33693
194: ok 33694
194: ok 33695
194: ok 33696
194: ok 33697
194: ok 33698
194: ok 33699
194: ok 33700
194: ok 33701
194: ok 33702
194: ok 33703
194: ok 33704
194: ok 33705
194: ok 33706
194: ok 33707
194: ok 33708
194: ok 33709
194: ok 33710
194: ok 33711
194: ok 33712
194: ok 33713
194: ok 33714
194: ok 33715
194: ok 33716
194: ok 33717
194: ok 33718
194: ok 33719
194: ok 33720
194: ok 33721
194: ok 33722
194: ok 33723
194: ok 33724
194: ok 33725
194: ok 33726
194: ok 33727
194: ok 33728
194: ok 33729
194: ok 33730
194: ok 33731
194: ok 33732
194: ok 33733
194: ok 33734
194: ok 33735
194: ok 33736
194: ok 33737
194: ok 33738
194: ok 33739
194: ok 33740
194: ok 33741
194: ok 33742
194: ok 33743
194: ok 33744
194: ok 33745
194: ok 33746
194: ok 33747
194: ok 33748
194: ok 33749
194: ok 33750
194: ok 33751
194: ok 33752
194: ok 33753
194: ok 33754
194: ok 33755
194: ok 33756
194: ok 33757
194: ok 33758
194: ok 33759
194: ok 33760
194: ok 33761
194: ok 33762
194: ok 33763
194: ok 33764
194: ok 33765
194: ok 33766
194: ok 33767
194: ok 33768
194: ok 33769
194: ok 33770
194: ok 33771
194: ok 33772
194: ok 33773
194: ok 33774
194: ok 33775
194: ok 33776
194: ok 33777
194: ok 33778
194: ok 33779
194: ok 33780
194: ok 33781
194: ok 33782
194: ok 33783
194: ok 33784
194: ok 33785
194: ok 33786
194: ok 33787
194: ok 33788
194: ok 33789
194: ok 33790
194: ok 33791
194: ok 33792
194: ok 33793
194: ok 33794
194: ok 33795
194: ok 33796
194: ok 33797
194: ok 33798
194: ok 33799
194: ok 33800
194: ok 33801
194: ok 33802
194: ok 33803
194: ok 33804
194: ok 33805
194: ok 33806
194: ok 33807
194: ok 33808
194: ok 33809
194: ok 33810
194: ok 33811
194: ok 33812
194: ok 33813
194: ok 33814
194: ok 33815
194: ok 33816
194: ok 33817
194: ok 33818
194: ok 33819
194: ok 33820
194: ok 33821
194: ok 33822
194: ok 33823
194: ok 33824
194: ok 33825
194: ok 33826
194: ok 33827
194: ok 33828
194: ok 33829
194: ok 33830
194: ok 33831
194: ok 33832
194: ok 33833
194: ok 33834
194: ok 33835
194: ok 33836
194: ok 33837
194: ok 33838
194: ok 33839
194: ok 33840
194: ok 33841
194: ok 33842
194: ok 33843
194: ok 33844
194: ok 33845
194: ok 33846
194: ok 33847
194: ok 33848
194: ok 33849
194: ok 33850
194: ok 33851
194: ok 33852
194: ok 33853
194: ok 33854
194: ok 33855
194: ok 33856
194: ok 33857
194: ok 33858
194: ok 33859
194: ok 33860
194: ok 33861
194: ok 33862
194: ok 33863
194: ok 33864
194: ok 33865
194: ok 33866
194: ok 33867
194: ok 33868
194: ok 33869
194: ok 33870
194: ok 33871
194: ok 33872
194: ok 33873
194: ok 33874
194: ok 33875
194: ok 33876
194: ok 33877
194: ok 33878
194: ok 33879
194: ok 33880
194: ok 33881
194: ok 33882
194: ok 33883
194: ok 33884
194: ok 33885
194: ok 33886
194: ok 33887
194: ok 33888
194: ok 33889
194: ok 33890
194: ok 33891
194: ok 33892
194: ok 33893
194: ok 33894
194: ok 33895
194: ok 33896
194: ok 33897
194: ok 33898
194: ok 33899
194: ok 33900
194: ok 33901
194: ok 33902
194: ok 33903
194: ok 33904
194: ok 33905
194: ok 33906
194: ok 33907
194: ok 33908
194: ok 33909
194: ok 33910
194: ok 33911
194: ok 33912
194: ok 33913
194: ok 33914
194: ok 33915
194: ok 33916
194: ok 33917
194: ok 33918
194: ok 33919
194: ok 33920
194: ok 33921
194: ok 33922
194: ok 33923
194: ok 33924
194: ok 33925
194: ok 33926
194: ok 33927
194: ok 33928
194: ok 33929
194: ok 33930
194: ok 33931
194: ok 33932
194: ok 33933
194: ok 33934
194: ok 33935
194: ok 33936
194: ok 33937
194: ok 33938
194: ok 33939
194: ok 33940
194: ok 33941
194: ok 33942
194: ok 33943
194: ok 33944
194: ok 33945
194: ok 33946
194: ok 33947
194: ok 33948
194: ok 33949
194: ok 33950
194: ok 33951
194: ok 33952
194: ok 33953
194: ok 33954
194: ok 33955
194: ok 33956
194: ok 33957
194: ok 33958
194: ok 33959
194: ok 33960
194: ok 33961
194: ok 33962
194: ok 33963
194: ok 33964
194: ok 33965
194: ok 33966
194: ok 33967
194: ok 33968
194: ok 33969
194: ok 33970
194: ok 33971
194: ok 33972
194: ok 33973
194: ok 33974
194: ok 33975
194: ok 33976
194: ok 33977
194: ok 33978
194: ok 33979
194: ok 33980
194: ok 33981
194: ok 33982
194: ok 33983
194: ok 33984
194: ok 33985
194: ok 33986
194: ok 33987
194: ok 33988
194: ok 33989
194: ok 33990
194: ok 33991
194: ok 33992
194: ok 33993
194: ok 33994
194: ok 33995
194: ok 33996
194: ok 33997
194: ok 33998
194: ok 33999
194: ok 34000
194: ok 34001
194: ok 34002
194: ok 34003
194: ok 34004
194: ok 34005
194: ok 34006
194: ok 34007
194: ok 34008
194: ok 34009
194: ok 34010
194: ok 34011
194: ok 34012
194: ok 34013
194: ok 34014
194: ok 34015
194: ok 34016
194: ok 34017
194: ok 34018
194: ok 34019
194: ok 34020
194: ok 34021
194: ok 34022
194: ok 34023
194: ok 34024
194: ok 34025
194: ok 34026
194: ok 34027
194: ok 34028
194: ok 34029
194: ok 34030
194: ok 34031
194: ok 34032
194: ok 34033
194: ok 34034
194: ok 34035
194: ok 34036
194: ok 34037
194: ok 34038
194: ok 34039
194: ok 34040
194: ok 34041
194: ok 34042
194: ok 34043
194: ok 34044
194: ok 34045
194: ok 34046
194: ok 34047
194: ok 34048
194: ok 34049
194: ok 34050
194: ok 34051
194: ok 34052
194: ok 34053
194: ok 34054
194: ok 34055
194: ok 34056
194: ok 34057
194: ok 34058
194: ok 34059
194: ok 34060
194: ok 34061
194: ok 34062
194: ok 34063
194: ok 34064
194: ok 34065
194: ok 34066
194: ok 34067
194: ok 34068
194: ok 34069
194: ok 34070
194: ok 34071
194: ok 34072
194: ok 34073
194: ok 34074
194: ok 34075
194: ok 34076
194: ok 34077
194: ok 34078
194: ok 34079
194: ok 34080
194: ok 34081
194: ok 34082
194: ok 34083
194: ok 34084
194: ok 34085
194: ok 34086
194: ok 34087
194: ok 34088
194: ok 34089
194: ok 34090
194: ok 34091
194: ok 34092
194: ok 34093
194: ok 34094
194: ok 34095
194: ok 34096
194: ok 34097
194: ok 34098
194: ok 34099
194: ok 34100
194: ok 34101
194: ok 34102
194: ok 34103
194: ok 34104
194: ok 34105
194: ok 34106
194: ok 34107
194: ok 34108
194: ok 34109
194: ok 34110
194: ok 34111
194: ok 34112
194: ok 34113
194: ok 34114
194: ok 34115
194: ok 34116
194: ok 34117
194: ok 34118
194: ok 34119
194: ok 34120
194: ok 34121
194: ok 34122
194: ok 34123
194: ok 34124
194: ok 34125
194: ok 34126
194: ok 34127
194: ok 34128
194: ok 34129
194: ok 34130
194: ok 34131
194: ok 34132
194: ok 34133
194: ok 34134
194: ok 34135
194: ok 34136
194: ok 34137
194: ok 34138
194: ok 34139
194: ok 34140
194: ok 34141
194: ok 34142
194: ok 34143
194: ok 34144
194: ok 34145
194: ok 34146
194: ok 34147
194: ok 34148
194: ok 34149
194: ok 34150
194: ok 34151
194: ok 34152
194: ok 34153
194: ok 34154
194: ok 34155
194: ok 34156
194: ok 34157
194: ok 34158
194: ok 34159
194: ok 34160
194: ok 34161
194: ok 34162
194: ok 34163
194: ok 34164
194: ok 34165
194: ok 34166
194: ok 34167
194: ok 34168
194: ok 34169
194: ok 34170
194: ok 34171
194: ok 34172
194: ok 34173
194: ok 34174
194: ok 34175
194: ok 34176
194: ok 34177
194: ok 34178
194: ok 34179
194: ok 34180
194: ok 34181
194: ok 34182
194: ok 34183
194: ok 34184
194: ok 34185
194: ok 34186
194: ok 34187
194: ok 34188
194: ok 34189
194: ok 34190
194: ok 34191
194: ok 34192
194: ok 34193
194: ok 34194
194: ok 34195
194: ok 34196
194: ok 34197
194: ok 34198
194: ok 34199
194: ok 34200
194: ok 34201
194: ok 34202
194: ok 34203
194: ok 34204
194: ok 34205
194: ok 34206
194: ok 34207
194: ok 34208
194: ok 34209
194: ok 34210
194: ok 34211
194: ok 34212
194: ok 34213
194: ok 34214
194: ok 34215
194: ok 34216
194: ok 34217
194: ok 34218
194: ok 34219
194: ok 34220
194: ok 34221
194: ok 34222
194: ok 34223
194: ok 34224
194: ok 34225
194: ok 34226
194: ok 34227
194: ok 34228
194: ok 34229
194: ok 34230
194: ok 34231
194: ok 34232
194: ok 34233
194: ok 34234
194: ok 34235
194: ok 34236
194: ok 34237
194: ok 34238
194: ok 34239
194: ok 34240
194: ok 34241
194: ok 34242
194: ok 34243
194: ok 34244
194: ok 34245
194: ok 34246
194: ok 34247
194: ok 34248
194: ok 34249
194: ok 34250
194: ok 34251
194: ok 34252
194: ok 34253
194: ok 34254
194: ok 34255
194: ok 34256
194: ok 34257
194: ok 34258
194: ok 34259
194: ok 34260
194: ok 34261
194: ok 34262
194: ok 34263
194: ok 34264
194: ok 34265
194: ok 34266
194: ok 34267
194: ok 34268
194: ok 34269
194: ok 34270
194: ok 34271
194: ok 34272
194: ok 34273
194: ok 34274
194: ok 34275
194: ok 34276
194: ok 34277
194: ok 34278
194: ok 34279
194: ok 34280
194: ok 34281
194: ok 34282
194: ok 34283
194: ok 34284
194: ok 34285
194: ok 34286
194: ok 34287
194: ok 34288
194: ok 34289
194: ok 34290
194: ok 34291
194: ok 34292
194: ok 34293
194: ok 34294
194: ok 34295
194: ok 34296
194: ok 34297
194: ok 34298
194: ok 34299
194: ok 34300
194: ok 34301
194: ok 34302
194: ok 34303
194: ok 34304
194: ok 34305
194: ok 34306
194: ok 34307
194: ok 34308
194: ok 34309
194: ok 34310
194: ok 34311
194: ok 34312
194: ok 34313
194: ok 34314
194: ok 34315
194: ok 34316
194: ok 34317
194: ok 34318
194: ok 34319
194: ok 34320
194: ok 34321
194: ok 34322
194: ok 34323
194: ok 34324
194: ok 34325
194: ok 34326
194: ok 34327
194: ok 34328
194: ok 34329
194: ok 34330
194: ok 34331
194: ok 34332
194: ok 34333
194: ok 34334
194: ok 34335
194: ok 34336
194: ok 34337
194: ok 34338
194: ok 34339
194: ok 34340
194: ok 34341
194: ok 34342
194: ok 34343
194: ok 34344
194: ok 34345
194: ok 34346
194: ok 34347
194: ok 34348
194: ok 34349
194: ok 34350
194: ok 34351
194: ok 34352
194: ok 34353
194: ok 34354
194: ok 34355
194: ok 34356
194: ok 34357
194: ok 34358
194: ok 34359
194: ok 34360
194: ok 34361
194: ok 34362
194: ok 34363
194: ok 34364
194: ok 34365
194: ok 34366
194: ok 34367
194: ok 34368
194: ok 34369
194: ok 34370
194: ok 34371
194: ok 34372
194: ok 34373
194: ok 34374
194: ok 34375
194: ok 34376
194: ok 34377
194: ok 34378
194: ok 34379
194: ok 34380
194: ok 34381
194: ok 34382
194: ok 34383
194: ok 34384
194: ok 34385
194: ok 34386
194: ok 34387
194: ok 34388
194: ok 34389
194: ok 34390
194: ok 34391
194: ok 34392
194: ok 34393
194: ok 34394
194: ok 34395
194: ok 34396
194: ok 34397
194: ok 34398
194: ok 34399
194: ok 34400
194: ok 34401
194: ok 34402
194: ok 34403
194: ok 34404
194: ok 34405
194: ok 34406
194: ok 34407
194: ok 34408
194: ok 34409
194: ok 34410
194: ok 34411
194: ok 34412
194: ok 34413
194: ok 34414
194: ok 34415
194: ok 34416
194: ok 34417
194: ok 34418
194: ok 34419
194: ok 34420
194: ok 34421
194: ok 34422
194: ok 34423
194: ok 34424
194: ok 34425
194: ok 34426
194: ok 34427
194: ok 34428
194: ok 34429
194: ok 34430
194: ok 34431
194: ok 34432
194: ok 34433
194: ok 34434
194: ok 34435
194: ok 34436
194: ok 34437
194: ok 34438
194: ok 34439
194: ok 34440
194: ok 34441
194: ok 34442
194: ok 34443
194: ok 34444
194: ok 34445
194: ok 34446
194: ok 34447
194: ok 34448
194: ok 34449
194: ok 34450
194: ok 34451
194: ok 34452
194: ok 34453
194: ok 34454
194: ok 34455
194: ok 34456
194: ok 34457
194: ok 34458
194: ok 34459
194: ok 34460
194: ok 34461
194: ok 34462
194: ok 34463
194: ok 34464
194: ok 34465
194: ok 34466
194: ok 34467
194: ok 34468
194: ok 34469
194: ok 34470
194: ok 34471
194: ok 34472
194: ok 34473
194: ok 34474
194: ok 34475
194: ok 34476
194: ok 34477
194: ok 34478
194: ok 34479
194: ok 34480
194: ok 34481
194: ok 34482
194: ok 34483
194: ok 34484
194: ok 34485
194: ok 34486
194: ok 34487
194: ok 34488
194: ok 34489
194: ok 34490
194: ok 34491
194: ok 34492
194: ok 34493
194: ok 34494
194: ok 34495
194: ok 34496
194: ok 34497
194: ok 34498
194: ok 34499
194: ok 34500
194: ok 34501
194: ok 34502
194: ok 34503
194: ok 34504
194: ok 34505
194: ok 34506
194: ok 34507
194: ok 34508
194: ok 34509
194: ok 34510
194: ok 34511
194: ok 34512
194: ok 34513
194: ok 34514
194: ok 34515
194: ok 34516
194: ok 34517
194: ok 34518
194: ok 34519
194: ok 34520
194: ok 34521
194: ok 34522
194: ok 34523
194: ok 34524
194: ok 34525
194: ok 34526
194: ok 34527
194: ok 34528
194: ok 34529
194: ok 34530
194: ok 34531
194: ok 34532
194: ok 34533
194: ok 34534
194: ok 34535
194: ok 34536
194: ok 34537
194: ok 34538
194: ok 34539
194: ok 34540
194: ok 34541
194: ok 34542
194: ok 34543
194: ok 34544
194: ok 34545
194: ok 34546
194: ok 34547
194: ok 34548
194: ok 34549
194: ok 34550
194: ok 34551
194: ok 34552
194: ok 34553
194: ok 34554
194: ok 34555
194: ok 34556
194: ok 34557
194: ok 34558
194: ok 34559
194: ok 34560
194: ok 34561
194: ok 34562
194: ok 34563
194: ok 34564
194: ok 34565
194: ok 34566
194: ok 34567
194: ok 34568
194: ok 34569
194: ok 34570
194: ok 34571
194: ok 34572
194: ok 34573
194: ok 34574
194: ok 34575
194: ok 34576
194: ok 34577
194: ok 34578
194: ok 34579
194: ok 34580
194: ok 34581
194: ok 34582
194: ok 34583
194: ok 34584
194: ok 34585
194: ok 34586
194: ok 34587
194: ok 34588
194: ok 34589
194: ok 34590
194: ok 34591
194: ok 34592
194: ok 34593
194: ok 34594
194: ok 34595
194: ok 34596
194: ok 34597
194: ok 34598
194: ok 34599
194: ok 34600
194: ok 34601
194: ok 34602
194: ok 34603
194: ok 34604
194: ok 34605
194: ok 34606
194: ok 34607
194: ok 34608
194: ok 34609
194: ok 34610
194: ok 34611
194: ok 34612
194: ok 34613
194: ok 34614
194: ok 34615
194: ok 34616
194: ok 34617
194: ok 34618
194: ok 34619
194: ok 34620
194: ok 34621
194: ok 34622
194: ok 34623
194: ok 34624
194: ok 34625
194: ok 34626
194: ok 34627
194: ok 34628
194: ok 34629
194: ok 34630
194: ok 34631
194: ok 34632
194: ok 34633
194: ok 34634
194: ok 34635
194: ok 34636
194: ok 34637
194: ok 34638
194: ok 34639
194: ok 34640
194: ok 34641
194: ok 34642
194: ok 34643
194: ok 34644
194: ok 34645
194: ok 34646
194: ok 34647
194: ok 34648
194: ok 34649
194: ok 34650
194: ok 34651
194: ok 34652
194: ok 34653
194: ok 34654
194: ok 34655
194: ok 34656
194: ok 34657
194: ok 34658
194: ok 34659
194: ok 34660
194: ok 34661
194: ok 34662
194: ok 34663
194: ok 34664
194: ok 34665
194: ok 34666
194: ok 34667
194: ok 34668
194: ok 34669
194: ok 34670
194: ok 34671
194: ok 34672
194: ok 34673
194: ok 34674
194: ok 34675
194: ok 34676
194: ok 34677
194: ok 34678
194: ok 34679
194: ok 34680
194: ok 34681
194: ok 34682
194: ok 34683
194: ok 34684
194: ok 34685
194: ok 34686
194: ok 34687
194: ok 34688
194: ok 34689
194: ok 34690
194: ok 34691
194: ok 34692
194: ok 34693
194: ok 34694
194: ok 34695
194: ok 34696
194: ok 34697
194: ok 34698
194: ok 34699
194: ok 34700
194: ok 34701
194: ok 34702
194: ok 34703
194: ok 34704
194: ok 34705
194: ok 34706
194: ok 34707
194: ok 34708
194: ok 34709
194: ok 34710
194: ok 34711
194: ok 34712
194: ok 34713
194: ok 34714
194: ok 34715
194: ok 34716
194: ok 34717
194: ok 34718
194: ok 34719
194: ok 34720
194: ok 34721
194: ok 34722
194: ok 34723
194: ok 34724
194: ok 34725
194: ok 34726
194: ok 34727
194: ok 34728
194: ok 34729
194: ok 34730
194: ok 34731
194: ok 34732
194: ok 34733
194: ok 34734
194: ok 34735
194: ok 34736
194: ok 34737
194: ok 34738
194: ok 34739
194: ok 34740
194: ok 34741
194: ok 34742
194: ok 34743
194: ok 34744
194: ok 34745
194: ok 34746
194: ok 34747
194: ok 34748
194: ok 34749
194: ok 34750
194: ok 34751
194: ok 34752
194: ok 34753
194: ok 34754
194: ok 34755
194: ok 34756
194: ok 34757
194: ok 34758
194: ok 34759
194: ok 34760
194: ok 34761
194: ok 34762
194: ok 34763
194: ok 34764
194: ok 34765
194: ok 34766
194: ok 34767
194: ok 34768
194: ok 34769
194: ok 34770
194: ok 34771
194: ok 34772
194: ok 34773
194: ok 34774
194: ok 34775
194: ok 34776
194: ok 34777
194: ok 34778
194: ok 34779
194: ok 34780
194: ok 34781
194: ok 34782
194: ok 34783
194: ok 34784
194: ok 34785
194: ok 34786
194: ok 34787
194: ok 34788
194: ok 34789
194: ok 34790
194: ok 34791
194: ok 34792
194: ok 34793
194: ok 34794
194: ok 34795
194: ok 34796
194: ok 34797
194: ok 34798
194: ok 34799
194: ok 34800
194: ok 34801
194: ok 34802
194: ok 34803
194: ok 34804
194: ok 34805
194: ok 34806
194: ok 34807
194: ok 34808
194: ok 34809
194: ok 34810
194: ok 34811
194: ok 34812
194: ok 34813
194: ok 34814
194: ok 34815
194: ok 34816
194: ok 34817
194: ok 34818
194: ok 34819
194: ok 34820
194: ok 34821
194: ok 34822
194: ok 34823
194: ok 34824
194: ok 34825
194: ok 34826
194: ok 34827
194: ok 34828
194: ok 34829
194: ok 34830
194: ok 34831
194: ok 34832
194: ok 34833
194: ok 34834
194: ok 34835
194: ok 34836
194: ok 34837
194: ok 34838
194: ok 34839
194: ok 34840
194: ok 34841
194: ok 34842
194: ok 34843
194: ok 34844
194: ok 34845
194: ok 34846
194: ok 34847
194: ok 34848
194: ok 34849
194: ok 34850
194: ok 34851
194: ok 34852
194: ok 34853
194: ok 34854
194: ok 34855
194: ok 34856
194: ok 34857
194: ok 34858
194: ok 34859
194: ok 34860
194: ok 34861
194: ok 34862
194: ok 34863
194: ok 34864
194: ok 34865
194: ok 34866
194: ok 34867
194: ok 34868
194: ok 34869
194: ok 34870
194: ok 34871
194: ok 34872
194: ok 34873
194: ok 34874
194: ok 34875
194: ok 34876
194: ok 34877
194: ok 34878
194: ok 34879
194: ok 34880
194: ok 34881
194: ok 34882
194: ok 34883
194: ok 34884
194: ok 34885
194: ok 34886
194: ok 34887
194: ok 34888
194: ok 34889
194: ok 34890
194: ok 34891
194: ok 34892
194: ok 34893
194: ok 34894
194: ok 34895
194: ok 34896
194: ok 34897
194: ok 34898
194: ok 34899
194: ok 34900
194: ok 34901
194: ok 34902
194: ok 34903
194: ok 34904
194: ok 34905
194: ok 34906
194: ok 34907
194: ok 34908
194: ok 34909
194: ok 34910
194: ok 34911
194: ok 34912
194: ok 34913
194: ok 34914
194: ok 34915
194: ok 34916
194: ok 34917
194: ok 34918
194: ok 34919
194: ok 34920
194: ok 34921
194: ok 34922
194: ok 34923
194: ok 34924
194: ok 34925
194: ok 34926
194: ok 34927
194: ok 34928
194: ok 34929
194: ok 34930
194: ok 34931
194: ok 34932
194: ok 34933
194: ok 34934
194: ok 34935
194: ok 34936
194: ok 34937
194: ok 34938
194: ok 34939
194: ok 34940
194: ok 34941
194: ok 34942
194: ok 34943
194: ok 34944
194: ok 34945
194: ok 34946
194: ok 34947
194: ok 34948
194: ok 34949
194: ok 34950
194: ok 34951
194: ok 34952
194: ok 34953
194: ok 34954
194: ok 34955
194: ok 34956
194: ok 34957
194: ok 34958
194: ok 34959
194: ok 34960
194: ok 34961
194: ok 34962
194: ok 34963
194: ok 34964
194: ok 34965
194: ok 34966
194: ok 34967
194: ok 34968
194: ok 34969
194: ok 34970
194: ok 34971
194: ok 34972
194: ok 34973
194: ok 34974
194: ok 34975
194: ok 34976
194: ok 34977
194: ok 34978
194: ok 34979
194: ok 34980
194: ok 34981
194: ok 34982
194: ok 34983
194: ok 34984
194: ok 34985
194: ok 34986
194: ok 34987
194: ok 34988
194: ok 34989
194: ok 34990
194: ok 34991
194: ok 34992
194: ok 34993
194: ok 34994
194: ok 34995
194: ok 34996
194: ok 34997
194: ok 34998
194: ok 34999
194: ok 35000
194: ok 35001
194: ok 35002
194: ok 35003
194: ok 35004
194: ok 35005
194: ok 35006
194: ok 35007
194: ok 35008
194: ok 35009
194: ok 35010
194: ok 35011
194: ok 35012
194: ok 35013
194: ok 35014
194: ok 35015
194: ok 35016
194: ok 35017
194: ok 35018
194: ok 35019
194: ok 35020
194: ok 35021
194: ok 35022
194: ok 35023
194: ok 35024
194: ok 35025
194: ok 35026
194: ok 35027
194: ok 35028
194: ok 35029
194: ok 35030
194: ok 35031
194: ok 35032
194: ok 35033
194: ok 35034
194: ok 35035
194: ok 35036
194: ok 35037
194: ok 35038
194: ok 35039
194: ok 35040
194: ok 35041
194: ok 35042
194: ok 35043
194: ok 35044
194: ok 35045
194: ok 35046
194: ok 35047
194: ok 35048
194: ok 35049
194: ok 35050
194: ok 35051
194: ok 35052
194: ok 35053
194: ok 35054
194: ok 35055
194: ok 35056
194: ok 35057
194: ok 35058
194: ok 35059
194: ok 35060
194: ok 35061
194: ok 35062
194: ok 35063
194: ok 35064
194: ok 35065
194: ok 35066
194: ok 35067
194: ok 35068
194: ok 35069
194: ok 35070
194: ok 35071
194: ok 35072
194: ok 35073
194: ok 35074
194: ok 35075
194: ok 35076
194: ok 35077
194: ok 35078
194: ok 35079
194: ok 35080
194: ok 35081
194: ok 35082
194: ok 35083
194: ok 35084
194: ok 35085
194: ok 35086
194: ok 35087
194: ok 35088
194: ok 35089
194: ok 35090
194: ok 35091
194: ok 35092
194: ok 35093
194: ok 35094
194: ok 35095
194: ok 35096
194: ok 35097
194: ok 35098
194: ok 35099
194: ok 35100
194: ok 35101
194: ok 35102
194: ok 35103
194: ok 35104
194: ok 35105
194: ok 35106
194: ok 35107
194: ok 35108
194: ok 35109
194: ok 35110
194: ok 35111
194: ok 35112
194: ok 35113
194: ok 35114
194: ok 35115
194: ok 35116
194: ok 35117
194: ok 35118
194: ok 35119
194: ok 35120
194: ok 35121
194: ok 35122
194: ok 35123
194: ok 35124
194: ok 35125
194: ok 35126
194: ok 35127
194: ok 35128
194: ok 35129
194: ok 35130
194: ok 35131
194: ok 35132
194: ok 35133
194: ok 35134
194: ok 35135
194: ok 35136
194: ok 35137
194: ok 35138
194: ok 35139
194: ok 35140
194: ok 35141
194: ok 35142
194: ok 35143
194: ok 35144
194: ok 35145
194: ok 35146
194: ok 35147
194: ok 35148
194: ok 35149
194: ok 35150
194: ok 35151
194: ok 35152
194: ok 35153
194: ok 35154
194: ok 35155
194: ok 35156
194: ok 35157
194: ok 35158
194: ok 35159
194: ok 35160
194: ok 35161
194: ok 35162
194: ok 35163
194: ok 35164
194: ok 35165
194: ok 35166
194: ok 35167
194: ok 35168
194: ok 35169
194: ok 35170
194: ok 35171
194: ok 35172
194: ok 35173
194: ok 35174
194: ok 35175
194: ok 35176
194: ok 35177
194: ok 35178
194: ok 35179
194: ok 35180
194: ok 35181
194: ok 35182
194: ok 35183
194: ok 35184
194: ok 35185
194: ok 35186
194: ok 35187
194: ok 35188
194: ok 35189
194: ok 35190
194: ok 35191
194: ok 35192
194: ok 35193
194: ok 35194
194: ok 35195
194: ok 35196
194: ok 35197
194: ok 35198
194: ok 35199
194: ok 35200
194: ok 35201
194: ok 35202
194: ok 35203
194: ok 35204
194: ok 35205
194: ok 35206
194: ok 35207
194: ok 35208
194: ok 35209
194: ok 35210
194: ok 35211
194: ok 35212
194: ok 35213
194: ok 35214
194: ok 35215
194: ok 35216
194: ok 35217
194: ok 35218
194: ok 35219
194: ok 35220
194: ok 35221
194: ok 35222
194: ok 35223
194: ok 35224
194: ok 35225
194: ok 35226
194: ok 35227
194: ok 35228
194: ok 35229
194: ok 35230
194: ok 35231
194: ok 35232
194: ok 35233
194: ok 35234
194: ok 35235
194: ok 35236
194: ok 35237
194: ok 35238
194: ok 35239
194: ok 35240
194: ok 35241
194: ok 35242
194: ok 35243
194: ok 35244
194: ok 35245
194: ok 35246
194: ok 35247
194: ok 35248
194: ok 35249
194: ok 35250
194: ok 35251
194: ok 35252
194: ok 35253
194: ok 35254
194: ok 35255
194: ok 35256
194: ok 35257
194: ok 35258
194: ok 35259
194: ok 35260
194: ok 35261
194: ok 35262
194: ok 35263
194: ok 35264
194: ok 35265
194: ok 35266
194: ok 35267
194: ok 35268
194: ok 35269
194: ok 35270
194: ok 35271
194: ok 35272
194: ok 35273
194: ok 35274
194: ok 35275
194: ok 35276
194: ok 35277
194: ok 35278
194: ok 35279
194: ok 35280
194: ok 35281
194: ok 35282
194: ok 35283
194: ok 35284
194: ok 35285
194: ok 35286
194: ok 35287
194: ok 35288
194: ok 35289
194: ok 35290
194: ok 35291
194: ok 35292
194: ok 35293
194: ok 35294
194: ok 35295
194: ok 35296
194: ok 35297
194: ok 35298
194: ok 35299
194: ok 35300
194: ok 35301
194: ok 35302
194: ok 35303
194: ok 35304
194: ok 35305
194: ok 35306
194: ok 35307
194: ok 35308
194: ok 35309
194: ok 35310
194: ok 35311
194: ok 35312
194: ok 35313
194: ok 35314
194: ok 35315
194: ok 35316
194: ok 35317
194: ok 35318
194: ok 35319
194: ok 35320
194: ok 35321
194: ok 35322
194: ok 35323
194: ok 35324
194: ok 35325
194: ok 35326
194: ok 35327
194: ok 35328
194: ok 35329
194: ok 35330
194: ok 35331
194: ok 35332
194: ok 35333
194: ok 35334
194: ok 35335
194: ok 35336
194: ok 35337
194: ok 35338
194: ok 35339
194: ok 35340
194: ok 35341
194: ok 35342
194: ok 35343
194: ok 35344
194: ok 35345
194: ok 35346
194: ok 35347
194: ok 35348
194: ok 35349
194: ok 35350
194: ok 35351
194: ok 35352
194: ok 35353
194: ok 35354
194: ok 35355
194: ok 35356
194: ok 35357
194: ok 35358
194: ok 35359
194: ok 35360
194: ok 35361
194: ok 35362
194: ok 35363
194: ok 35364
194: ok 35365
194: ok 35366
194: ok 35367
194: ok 35368
194: ok 35369
194: ok 35370
194: ok 35371
194: ok 35372
194: ok 35373
194: ok 35374
194: ok 35375
194: ok 35376
194: ok 35377
194: ok 35378
194: ok 35379
194: ok 35380
194: ok 35381
194: ok 35382
194: ok 35383
194: ok 35384
194: ok 35385
194: ok 35386
194: ok 35387
194: ok 35388
194: ok 35389
194: ok 35390
194: ok 35391
194: ok 35392
194: ok 35393
194: ok 35394
194: ok 35395
194: ok 35396
194: ok 35397
194: ok 35398
194: ok 35399
194: ok 35400
194: ok 35401
194: ok 35402
194: ok 35403
194: ok 35404
194: ok 35405
194: ok 35406
194: ok 35407
194: ok 35408
194: ok 35409
194: ok 35410
194: ok 35411
194: ok 35412
194: ok 35413
194: ok 35414
194: ok 35415
194: ok 35416
194: ok 35417
194: ok 35418
194: ok 35419
194: ok 35420
194: ok 35421
194: ok 35422
194: ok 35423
194: ok 35424
194: ok 35425
194: ok 35426
194: ok 35427
194: ok 35428
194: ok 35429
194: ok 35430
194: ok 35431
194: ok 35432
194: ok 35433
194: ok 35434
194: ok 35435
194: ok 35436
194: ok 35437
194: ok 35438
194: ok 35439
194: ok 35440
194: ok 35441
194: ok 35442
194: ok 35443
194: ok 35444
194: ok 35445
194: ok 35446
194: ok 35447
194: ok 35448
194: ok 35449
194: ok 35450
194: ok 35451
194: ok 35452
194: ok 35453
194: ok 35454
194: ok 35455
194: ok 35456
194: ok 35457
194: ok 35458
194: ok 35459
194: ok 35460
194: ok 35461
194: ok 35462
194: ok 35463
194: ok 35464
194: ok 35465
194: ok 35466
194: ok 35467
194: ok 35468
194: ok 35469
194: ok 35470
194: ok 35471
194: ok 35472
194: ok 35473
194: ok 35474
194: ok 35475
194: ok 35476
194: ok 35477
194: ok 35478
194: ok 35479
194: ok 35480
194: ok 35481
194: ok 35482
194: ok 35483
194: ok 35484
194: ok 35485
194: ok 35486
194: ok 35487
194: ok 35488
194: ok 35489
194: ok 35490
194: ok 35491
194: ok 35492
194: ok 35493
194: ok 35494
194: ok 35495
194: ok 35496
194: ok 35497
194: ok 35498
194: ok 35499
194: ok 35500
194: ok 35501
194: ok 35502
194: ok 35503
194: ok 35504
194: ok 35505
194: ok 35506
194: ok 35507
194: ok 35508
194: ok 35509
194: ok 35510
194: ok 35511
194: ok 35512
194: ok 35513
194: ok 35514
194: ok 35515
194: ok 35516
194: ok 35517
194: ok 35518
194: ok 35519
194: ok 35520
194: ok 35521
194: ok 35522
194: ok 35523
194: ok 35524
194: ok 35525
194: ok 35526
194: ok 35527
194: ok 35528
194: ok 35529
194: ok 35530
194: ok 35531
194: ok 35532
194: ok 35533
194: ok 35534
194: ok 35535
194: ok 35536
194: ok 35537
194: ok 35538
194: ok 35539
194: ok 35540
194: ok 35541
194: ok 35542
194: ok 35543
194: ok 35544
194: ok 35545
194: ok 35546
194: ok 35547
194: ok 35548
194: ok 35549
194: ok 35550
194: ok 35551
194: ok 35552
194: ok 35553
194: ok 35554
194: ok 35555
194: ok 35556
194: ok 35557
194: ok 35558
194: ok 35559
194: ok 35560
194: ok 35561
194: ok 35562
194: ok 35563
194: ok 35564
194: ok 35565
194: ok 35566
194: ok 35567
194: ok 35568
194: ok 35569
194: ok 35570
194: ok 35571
194: ok 35572
194: ok 35573
194: ok 35574
194: ok 35575
194: ok 35576
194: ok 35577
194: ok 35578
194: ok 35579
194: ok 35580
194: ok 35581
194: ok 35582
194: ok 35583
194: ok 35584
194: ok 35585
194: ok 35586
194: ok 35587
194: ok 35588
194: ok 35589
194: ok 35590
194: ok 35591
194: ok 35592
194: ok 35593
194: ok 35594
194: ok 35595
194: ok 35596
194: ok 35597
194: ok 35598
194: ok 35599
194: ok 35600
194: ok 35601
194: ok 35602
194: ok 35603
194: ok 35604
194: ok 35605
194: ok 35606
194: ok 35607
194: ok 35608
194: ok 35609
194: ok 35610
194: ok 35611
194: ok 35612
194: ok 35613
194: ok 35614
194: ok 35615
194: ok 35616
194: ok 35617
194: ok 35618
194: ok 35619
194: ok 35620
194: ok 35621
194: ok 35622
194: ok 35623
194: ok 35624
194: ok 35625
194: ok 35626
194: ok 35627
194: ok 35628
194: ok 35629
194: ok 35630
194: ok 35631
194: ok 35632
194: ok 35633
194: ok 35634
194: ok 35635
194: ok 35636
194: ok 35637
194: ok 35638
194: ok 35639
194: ok 35640
194: ok 35641
194: ok 35642
194: ok 35643
194: ok 35644
194: ok 35645
194: ok 35646
194: ok 35647
194: ok 35648
194: ok 35649
194: ok 35650
194: ok 35651
194: ok 35652
194: ok 35653
194: ok 35654
194: ok 35655
194: ok 35656
194: ok 35657
194: ok 35658
194: ok 35659
194: ok 35660
194: ok 35661
194: ok 35662
194: ok 35663
194: ok 35664
194: ok 35665
194: ok 35666
194: ok 35667
194: ok 35668
194: ok 35669
194: ok 35670
194: ok 35671
194: ok 35672
194: ok 35673
194: ok 35674
194: ok 35675
194: ok 35676
194: ok 35677
194: ok 35678
194: ok 35679
194: ok 35680
194: ok 35681
194: ok 35682
194: ok 35683
194: ok 35684
194: ok 35685
194: ok 35686
194: ok 35687
194: ok 35688
194: ok 35689
194: ok 35690
194: ok 35691
194: ok 35692
194: ok 35693
194: ok 35694
194: ok 35695
194: ok 35696
194: ok 35697
194: ok 35698
194: ok 35699
194: ok 35700
194: ok 35701
194: ok 35702
194: ok 35703
194: ok 35704
194: ok 35705
194: ok 35706
194: ok 35707
194: ok 35708
194: ok 35709
194: ok 35710
194: ok 35711
194: ok 35712
194: ok 35713
194: ok 35714
194: ok 35715
194: ok 35716
194: ok 35717
194: ok 35718
194: ok 35719
194: ok 35720
194: ok 35721
194: ok 35722
194: ok 35723
194: ok 35724
194: ok 35725
194: ok 35726
194: ok 35727
194: ok 35728
194: ok 35729
194: ok 35730
194: ok 35731
194: ok 35732
194: ok 35733
194: ok 35734
194: ok 35735
194: ok 35736
194: ok 35737
194: ok 35738
194: ok 35739
194: ok 35740
194: ok 35741
194: ok 35742
194: ok 35743
194: ok 35744
194: ok 35745
194: ok 35746
194: ok 35747
194: ok 35748
194: ok 35749
194: ok 35750
194: ok 35751
194: ok 35752
194: ok 35753
194: ok 35754
194: ok 35755
194: ok 35756
194: ok 35757
194: ok 35758
194: ok 35759
194: ok 35760
194: ok 35761
194: ok 35762
194: ok 35763
194: ok 35764
194: ok 35765
194: ok 35766
194: ok 35767
194: ok 35768
194: ok 35769
194: ok 35770
194: ok 35771
194: ok 35772
194: ok 35773
194: ok 35774
194: ok 35775
194: ok 35776
194: ok 35777
194: ok 35778
194: ok 35779
194: ok 35780
194: ok 35781
194: ok 35782
194: ok 35783
194: ok 35784
194: ok 35785
194: ok 35786
194: ok 35787
194: ok 35788
194: ok 35789
194: ok 35790
194: ok 35791
194: ok 35792
194: ok 35793
194: ok 35794
194: ok 35795
194: ok 35796
194: ok 35797
194: ok 35798
194: ok 35799
194: ok 35800
194: ok 35801
194: ok 35802
194: ok 35803
194: ok 35804
194: ok 35805
194: ok 35806
194: ok 35807
194: ok 35808
194: ok 35809
194: ok 35810
194: ok 35811
194: ok 35812
194: ok 35813
194: ok 35814
194: ok 35815
194: ok 35816
194: ok 35817
194: ok 35818
194: ok 35819
194: ok 35820
194: ok 35821
194: ok 35822
194: ok 35823
194: ok 35824
194: ok 35825
194: ok 35826
194: ok 35827
194: ok 35828
194: ok 35829
194: ok 35830
194: ok 35831
194: ok 35832
194: ok 35833
194: ok 35834
194: ok 35835
194: ok 35836
194: ok 35837
194: ok 35838
194: ok 35839
194: ok 35840
194: ok 35841
194: ok 35842
194: ok 35843
194: ok 35844
194: ok 35845
194: ok 35846
194: ok 35847
194: ok 35848
194: ok 35849
194: ok 35850
194: ok 35851
194: ok 35852
194: ok 35853
194: ok 35854
194: ok 35855
194: ok 35856
194: ok 35857
194: ok 35858
194: ok 35859
194: ok 35860
194: ok 35861
194: ok 35862
194: ok 35863
194: ok 35864
194: ok 35865
194: ok 35866
194: ok 35867
194: ok 35868
194: ok 35869
194: ok 35870
194: ok 35871
194: ok 35872
194: ok 35873
194: ok 35874
194: ok 35875
194: ok 35876
194: ok 35877
194: ok 35878
194: ok 35879
194: ok 35880
194: ok 35881
194: ok 35882
194: ok 35883
194: ok 35884
194: ok 35885
194: ok 35886
194: ok 35887
194: ok 35888
194: ok 35889
194: ok 35890
194: ok 35891
194: ok 35892
194: ok 35893
194: ok 35894
194: ok 35895
194: ok 35896
194: ok 35897
194: ok 35898
194: ok 35899
194: ok 35900
194: ok 35901
194: ok 35902
194: ok 35903
194: ok 35904
194: ok 35905
194: ok 35906
194: ok 35907
194: ok 35908
194: ok 35909
194: ok 35910
194: ok 35911
194: ok 35912
194: ok 35913
194: ok 35914
194: ok 35915
194: ok 35916
194: ok 35917
194: ok 35918
194: ok 35919
194: ok 35920
194: ok 35921
194: ok 35922
194: ok 35923
194: ok 35924
194: ok 35925
194: ok 35926
194: ok 35927
194: ok 35928
194: ok 35929
194: ok 35930
194: ok 35931
194: ok 35932
194: ok 35933
194: ok 35934
194: ok 35935
194: ok 35936
194: ok 35937
194: ok 35938
194: ok 35939
194: ok 35940
194: ok 35941
194: ok 35942
194: ok 35943
194: ok 35944
194: ok 35945
194: ok 35946
194: ok 35947
194: ok 35948
194: ok 35949
194: ok 35950
194: ok 35951
194: ok 35952
194: ok 35953
194: ok 35954
194: ok 35955
194: ok 35956
194: ok 35957
194: ok 35958
194: ok 35959
194: ok 35960
194: ok 35961
194: ok 35962
194: ok 35963
194: ok 35964
194: ok 35965
194: ok 35966
194: ok 35967
194: ok 35968
194: ok 35969
194: ok 35970
194: ok 35971
194: ok 35972
194: ok 35973
194: ok 35974
194: ok 35975
194: ok 35976
194: ok 35977
194: ok 35978
194: ok 35979
194: ok 35980
194: ok 35981
194: ok 35982
194: ok 35983
194: ok 35984
194: ok 35985
194: ok 35986
194: ok 35987
194: ok 35988
194: ok 35989
194: ok 35990
194: ok 35991
194: ok 35992
194: ok 35993
194: ok 35994
194: ok 35995
194: ok 35996
194: ok 35997
194: ok 35998
194: ok 35999
194: ok 36000
194: ok 36001
194: ok 36002
194: ok 36003
194: ok 36004
194: ok 36005
194: ok 36006
194: ok 36007
194: ok 36008
194: ok 36009
194: ok 36010
194: ok 36011
194: ok 36012
194: ok 36013
194: ok 36014
194: ok 36015
194: ok 36016
194: ok 36017
194: ok 36018
194: ok 36019
194: ok 36020
194: ok 36021
194: ok 36022
194: ok 36023
194: ok 36024
194: ok 36025
194: ok 36026
194: ok 36027
194: ok 36028
194: ok 36029
194: ok 36030
194: ok 36031
194: ok 36032
194: ok 36033
194: ok 36034
194: ok 36035
194: ok 36036
194: ok 36037
194: ok 36038
194: ok 36039
194: ok 36040
194: ok 36041
194: ok 36042
194: ok 36043
194: ok 36044
194: ok 36045
194: ok 36046
194: ok 36047
194: ok 36048
194: ok 36049
194: ok 36050
194: ok 36051
194: ok 36052
194: ok 36053
194: ok 36054
194: ok 36055
194: ok 36056
194: ok 36057
194: ok 36058
194: ok 36059
194: ok 36060
194: ok 36061
194: ok 36062
194: ok 36063
194: ok 36064
194: ok 36065
194: ok 36066
194: ok 36067
194: ok 36068
194: ok 36069
194: ok 36070
194: ok 36071
194: ok 36072
194: ok 36073
194: ok 36074
194: ok 36075
194: ok 36076
194: ok 36077
194: ok 36078
194: ok 36079
194: ok 36080
194: ok 36081
194: ok 36082
194: ok 36083
194: ok 36084
194: ok 36085
194: ok 36086
194: ok 36087
194: ok 36088
194: ok 36089
194: ok 36090
194: ok 36091
194: ok 36092
194: ok 36093
194: ok 36094
194: ok 36095
194: ok 36096
194: ok 36097
194: ok 36098
194: ok 36099
194: ok 36100
194: ok 36101
194: ok 36102
194: ok 36103
194: ok 36104
194: ok 36105
194: ok 36106
194: ok 36107
194: ok 36108
194: ok 36109
194: ok 36110
194: ok 36111
194: ok 36112
194: ok 36113
194: ok 36114
194: ok 36115
194: ok 36116
194: ok 36117
194: ok 36118
194: ok 36119
194: ok 36120
194: ok 36121
194: ok 36122
194: ok 36123
194: ok 36124
194: ok 36125
194: ok 36126
194: ok 36127
194: ok 36128
194: ok 36129
194: ok 36130
194: ok 36131
194: ok 36132
194: ok 36133
194: ok 36134
194: ok 36135
194: ok 36136
194: ok 36137
194: ok 36138
194: ok 36139
194: ok 36140
194: ok 36141
194: ok 36142
194: ok 36143
194: ok 36144
194: ok 36145
194: ok 36146
194: ok 36147
194: ok 36148
194: ok 36149
194: ok 36150
194: ok 36151
194: ok 36152
194: ok 36153
194: ok 36154
194: ok 36155
194: ok 36156
194: ok 36157
194: ok 36158
194: ok 36159
194: ok 36160
194: ok 36161
194: ok 36162
194: ok 36163
194: ok 36164
194: ok 36165
194: ok 36166
194: ok 36167
194: ok 36168
194: ok 36169
194: ok 36170
194: ok 36171
194: ok 36172
194: ok 36173
194: ok 36174
194: ok 36175
194: ok 36176
194: ok 36177
194: ok 36178
194: ok 36179
194: ok 36180
194: ok 36181
194: ok 36182
194: ok 36183
194: ok 36184
194: ok 36185
194: ok 36186
194: ok 36187
194: ok 36188
194: ok 36189
194: ok 36190
194: ok 36191
194: ok 36192
194: ok 36193
194: ok 36194
194: ok 36195
194: ok 36196
194: ok 36197
194: ok 36198
194: ok 36199
194: ok 36200
194: ok 36201
194: ok 36202
194: ok 36203
194: ok 36204
194: ok 36205
194: ok 36206
194: ok 36207
194: ok 36208
194: ok 36209
194: ok 36210
194: ok 36211
194: ok 36212
194: ok 36213
194: ok 36214
194: ok 36215
194: ok 36216
194: ok 36217
194: ok 36218
194: ok 36219
194: ok 36220
194: ok 36221
194: ok 36222
194: ok 36223
194: ok 36224
194: ok 36225
194: ok 36226
194: ok 36227
194: ok 36228
194: ok 36229
194: ok 36230
194: ok 36231
194: ok 36232
194: ok 36233
194: ok 36234
194: ok 36235
194: ok 36236
194: ok 36237
194: ok 36238
194: ok 36239
194: ok 36240
194: ok 36241
194: ok 36242
194: ok 36243
194: ok 36244
194: ok 36245
194: ok 36246
194: ok 36247
194: ok 36248
194: ok 36249
194: ok 36250
194: ok 36251
194: ok 36252
194: ok 36253
194: ok 36254
194: ok 36255
194: ok 36256
194: ok 36257
194: ok 36258
194: ok 36259
194: ok 36260
194: ok 36261
194: ok 36262
194: ok 36263
194: ok 36264
194: ok 36265
194: ok 36266
194: ok 36267
194: ok 36268
194: ok 36269
194: ok 36270
194: ok 36271
194: ok 36272
194: ok 36273
194: ok 36274
194: ok 36275
194: ok 36276
194: ok 36277
194: ok 36278
194: ok 36279
194: ok 36280
194: ok 36281
194: ok 36282
194: ok 36283
194: ok 36284
194: ok 36285
194: ok 36286
194: ok 36287
194: ok 36288
194: ok 36289
194: ok 36290
194: ok 36291
194: ok 36292
194: ok 36293
194: ok 36294
194: ok 36295
194: ok 36296
194: ok 36297
194: ok 36298
194: ok 36299
194: ok 36300
194: ok 36301
194: ok 36302
194: ok 36303
194: ok 36304
194: ok 36305
194: ok 36306
194: ok 36307
194: ok 36308
194: ok 36309
194: ok 36310
194: ok 36311
194: ok 36312
194: ok 36313
194: ok 36314
194: ok 36315
194: ok 36316
194: ok 36317
194: ok 36318
194: ok 36319
194: ok 36320
194: ok 36321
194: ok 36322
194: ok 36323
194: ok 36324
194: ok 36325
194: ok 36326
194: ok 36327
194: ok 36328
194: ok 36329
194: ok 36330
194: ok 36331
194: ok 36332
194: ok 36333
194: ok 36334
194: ok 36335
194: ok 36336
194: ok 36337
194: ok 36338
194: ok 36339
194: ok 36340
194: ok 36341
194: ok 36342
194: ok 36343
194: ok 36344
194: ok 36345
194: ok 36346
194: ok 36347
194: ok 36348
194: ok 36349
194: ok 36350
194: ok 36351
194: ok 36352
194: ok 36353
194: ok 36354
194: ok 36355
194: ok 36356
194: ok 36357
194: ok 36358
194: ok 36359
194: ok 36360
194: ok 36361
194: ok 36362
194: ok 36363
194: ok 36364
194: ok 36365
194: ok 36366
194: ok 36367
194: ok 36368
194: ok 36369
194: ok 36370
194: ok 36371
194: ok 36372
194: ok 36373
194: ok 36374
194: ok 36375
194: ok 36376
194: ok 36377
194: ok 36378
194: ok 36379
194: ok 36380
194: ok 36381
194: ok 36382
194: ok 36383
194: ok 36384
194: ok 36385
194: ok 36386
194: ok 36387
194: ok 36388
194: ok 36389
194: ok 36390
194: ok 36391
194: ok 36392
194: ok 36393
194: ok 36394
194: ok 36395
194: ok 36396
194: ok 36397
194: ok 36398
194: ok 36399
194: ok 36400
194: ok 36401
194: ok 36402
194: ok 36403
194: ok 36404
194: ok 36405
194: ok 36406
194: ok 36407
194: ok 36408
194: ok 36409
194: ok 36410
194: ok 36411
194: ok 36412
194: ok 36413
194: ok 36414
194: ok 36415
194: ok 36416
194: ok 36417
194: ok 36418
194: ok 36419
194: ok 36420
194: ok 36421
194: ok 36422
194: ok 36423
194: ok 36424
194: ok 36425
194: ok 36426
194: ok 36427
194: ok 36428
194: ok 36429
194: ok 36430
194: ok 36431
194: ok 36432
194: ok 36433
194: ok 36434
194: ok 36435
194: ok 36436
194: ok 36437
194: ok 36438
194: ok 36439
194: ok 36440
194: ok 36441
194: ok 36442
194: ok 36443
194: ok 36444
194: ok 36445
194: ok 36446
194: ok 36447
194: ok 36448
194: ok 36449
194: ok 36450
194: ok 36451
194: ok 36452
194: ok 36453
194: ok 36454
194: ok 36455
194: ok 36456
194: ok 36457
194: ok 36458
194: ok 36459
194: ok 36460
194: ok 36461
194: ok 36462
194: ok 36463
194: ok 36464
194: ok 36465
194: ok 36466
194: ok 36467
194: ok 36468
194: ok 36469
194: ok 36470
194: ok 36471
194: ok 36472
194: ok 36473
194: ok 36474
194: ok 36475
194: ok 36476
194: ok 36477
194: ok 36478
194: ok 36479
194: ok 36480
194: ok 36481
194: ok 36482
194: ok 36483
194: ok 36484
194: ok 36485
194: ok 36486
194: ok 36487
194: ok 36488
194: ok 36489
194: ok 36490
194: ok 36491
194: ok 36492
194: ok 36493
194: ok 36494
194: ok 36495
194: ok 36496
194: ok 36497
194: ok 36498
194: ok 36499
194: ok 36500
194: ok 36501
194: ok 36502
194: ok 36503
194: ok 36504
194: ok 36505
194: ok 36506
194: ok 36507
194: ok 36508
194: ok 36509
194: ok 36510
194: ok 36511
194: ok 36512
194: ok 36513
194: ok 36514
194: ok 36515
194: ok 36516
194: ok 36517
194: ok 36518
194: ok 36519
194: ok 36520
194: ok 36521
194: ok 36522
194: ok 36523
194: ok 36524
194: ok 36525
194: ok 36526
194: ok 36527
194: ok 36528
194: ok 36529
194: ok 36530
194: ok 36531
194: ok 36532
194: ok 36533
194: ok 36534
194: ok 36535
194: ok 36536
194: ok 36537
194: ok 36538
194: ok 36539
194: ok 36540
194: ok 36541
194: ok 36542
194: ok 36543
194: ok 36544
194: ok 36545
194: ok 36546
194: ok 36547
194: ok 36548
194: ok 36549
194: ok 36550
194: ok 36551
194: ok 36552
194: ok 36553
194: ok 36554
194: ok 36555
194: ok 36556
194: ok 36557
194: ok 36558
194: ok 36559
194: ok 36560
194: ok 36561
194: ok 36562
194: ok 36563
194: ok 36564
194: ok 36565
194: ok 36566
194: ok 36567
194: ok 36568
194: ok 36569
194: ok 36570
194: ok 36571
194: ok 36572
194: ok 36573
194: ok 36574
194: ok 36575
194: ok 36576
194: ok 36577
194: ok 36578
194: ok 36579
194: ok 36580
194: ok 36581
194: ok 36582
194: ok 36583
194: ok 36584
194: ok 36585
194: ok 36586
194: ok 36587
194: ok 36588
194: ok 36589
194: ok 36590
194: ok 36591
194: ok 36592
194: ok 36593
194: ok 36594
194: ok 36595
194: ok 36596
194: ok 36597
194: ok 36598
194: ok 36599
194: ok 36600
194: ok 36601
194: ok 36602
194: ok 36603
194: ok 36604
194: ok 36605
194: ok 36606
194: ok 36607
194: ok 36608
194: ok 36609
194: ok 36610
194: ok 36611
194: ok 36612
194: ok 36613
194: ok 36614
194: ok 36615
194: ok 36616
194: ok 36617
194: ok 36618
194: ok 36619
194: ok 36620
194: ok 36621
194: ok 36622
194: ok 36623
194: ok 36624
194: ok 36625
194: ok 36626
194: ok 36627
194: ok 36628
194: ok 36629
194: ok 36630
194: ok 36631
194: ok 36632
194: ok 36633
194: ok 36634
194: ok 36635
194: ok 36636
194: ok 36637
194: ok 36638
194: ok 36639
194: ok 36640
194: ok 36641
194: ok 36642
194: ok 36643
194: ok 36644
194: ok 36645
194: ok 36646
194: ok 36647
194: ok 36648
194: ok 36649
194: ok 36650
194: ok 36651
194: ok 36652
194: ok 36653
194: ok 36654
194: ok 36655
194: ok 36656
194: ok 36657
194: ok 36658
194: ok 36659
194: ok 36660
194: ok 36661
194: ok 36662
194: ok 36663
194: ok 36664
194: ok 36665
194: ok 36666
194: ok 36667
194: ok 36668
194: ok 36669
194: ok 36670
194: ok 36671
194: ok 36672
194: ok 36673
194: ok 36674
194: ok 36675
194: ok 36676
194: ok 36677
194: ok 36678
194: ok 36679
194: ok 36680
194: ok 36681
194: ok 36682
194: ok 36683
194: ok 36684
194: ok 36685
194: ok 36686
194: ok 36687
194: ok 36688
194: ok 36689
194: ok 36690
194: ok 36691
194: ok 36692
194: ok 36693
194: ok 36694
194: ok 36695
194: ok 36696
194: ok 36697
194: ok 36698
194: ok 36699
194: ok 36700
194: ok 36701
194: ok 36702
194: ok 36703
194: ok 36704
194: ok 36705
194: ok 36706
194: ok 36707
194: ok 36708
194: ok 36709
194: ok 36710
194: ok 36711
194: ok 36712
194: ok 36713
194: ok 36714
194: ok 36715
194: ok 36716
194: ok 36717
194: ok 36718
194: ok 36719
194: ok 36720
194: ok 36721
194: ok 36722
194: ok 36723
194: ok 36724
194: ok 36725
194: ok 36726
194: ok 36727
194: ok 36728
194: ok 36729
194: ok 36730
194: ok 36731
194: ok 36732
194: ok 36733
194: ok 36734
194: ok 36735
194: ok 36736
194: ok 36737
194: ok 36738
194: ok 36739
194: ok 36740
194: ok 36741
194: ok 36742
194: ok 36743
194: ok 36744
194: ok 36745
194: ok 36746
194: ok 36747
194: ok 36748
194: ok 36749
194: ok 36750
194: ok 36751
194: ok 36752
194: ok 36753
194: ok 36754
194: ok 36755
194: ok 36756
194: ok 36757
194: ok 36758
194: ok 36759
194: ok 36760
194: ok 36761
194: ok 36762
194: ok 36763
194: ok 36764
194: ok 36765
194: ok 36766
194: ok 36767
194: ok 36768
194: ok 36769
194: ok 36770
194: ok 36771
194: ok 36772
194: ok 36773
194: ok 36774
194: ok 36775
194: ok 36776
194: ok 36777
194: ok 36778
194: ok 36779
194: ok 36780
194: ok 36781
194: ok 36782
194: ok 36783
194: ok 36784
194: ok 36785
194: ok 36786
194: ok 36787
194: ok 36788
194: ok 36789
194: ok 36790
194: ok 36791
194: ok 36792
194: ok 36793
194: ok 36794
194: ok 36795
194: ok 36796
194: ok 36797
194: ok 36798
194: ok 36799
194: ok 36800
194: ok 36801
194: ok 36802
194: ok 36803
194: ok 36804
194: ok 36805
194: ok 36806
194: ok 36807
194: ok 36808
194: ok 36809
194: ok 36810
194: ok 36811
194: ok 36812
194: ok 36813
194: ok 36814
194: ok 36815
194: ok 36816
194: ok 36817
194: ok 36818
194: ok 36819
194: ok 36820
194: ok 36821
194: ok 36822
194: ok 36823
194: ok 36824
194: ok 36825
194: ok 36826
194: ok 36827
194: ok 36828
194: ok 36829
194: ok 36830
194: ok 36831
194: ok 36832
194: ok 36833
194: ok 36834
194: ok 36835
194: ok 36836
194: ok 36837
194: ok 36838
194: ok 36839
194: ok 36840
194: ok 36841
194: ok 36842
194: ok 36843
194: ok 36844
194: ok 36845
194: ok 36846
194: ok 36847
194: ok 36848
194: ok 36849
194: ok 36850
194: ok 36851
194: ok 36852
194: ok 36853
194: ok 36854
194: ok 36855
194: ok 36856
194: ok 36857
194: ok 36858
194: ok 36859
194: ok 36860
194: ok 36861
194: ok 36862
194: ok 36863
194: ok 36864
194: ok 36865
194: ok 36866
194: ok 36867
194: ok 36868
194: ok 36869
194: ok 36870
194: ok 36871
194: ok 36872
194: ok 36873
194: ok 36874
194: ok 36875
194: ok 36876
194: ok 36877
194: ok 36878
194: ok 36879
194: ok 36880
194: ok 36881
194: ok 36882
194: ok 36883
194: ok 36884
194: ok 36885
194: ok 36886
194: ok 36887
194: ok 36888
194: ok 36889
194: ok 36890
194: ok 36891
194: ok 36892
194: ok 36893
194: ok 36894
194: ok 36895
194: ok 36896
194: ok 36897
194: ok 36898
194: ok 36899
194: ok 36900
194: ok 36901
194: ok 36902
194: ok 36903
194: ok 36904
194: ok 36905
194: ok 36906
194: ok 36907
194: ok 36908
194: ok 36909
194: ok 36910
194: ok 36911
194: ok 36912
194: ok 36913
194: ok 36914
194: ok 36915
194: ok 36916
194: ok 36917
194: ok 36918
194: ok 36919
194: ok 36920
194: ok 36921
194: ok 36922
194: ok 36923
194: ok 36924
194: ok 36925
194: ok 36926
194: ok 36927
194: ok 36928
194: ok 36929
194: ok 36930
194: ok 36931
194: ok 36932
194: ok 36933
194: ok 36934
194: ok 36935
194: ok 36936
194: ok 36937
194: ok 36938
194: ok 36939
194: ok 36940
194: ok 36941
194: ok 36942
194: ok 36943
194: ok 36944
194: ok 36945
194: ok 36946
194: ok 36947
194: ok 36948
194: ok 36949
194: ok 36950
194: ok 36951
194: ok 36952
194: ok 36953
194: ok 36954
194: ok 36955
194: ok 36956
194: ok 36957
194: ok 36958
194: ok 36959
194: ok 36960
194: ok 36961
194: ok 36962
194: ok 36963
194: ok 36964
194: ok 36965
194: ok 36966
194: ok 36967
194: ok 36968
194: ok 36969
194: ok 36970
194: ok 36971
194: ok 36972
194: ok 36973
194: ok 36974
194: ok 36975
194: ok 36976
194: ok 36977
194: ok 36978
194: ok 36979
194: ok 36980
194: ok 36981
194: ok 36982
194: ok 36983
194: ok 36984
194: ok 36985
194: ok 36986
194: ok 36987
194: ok 36988
194: ok 36989
194: ok 36990
194: ok 36991
194: ok 36992
194: ok 36993
194: ok 36994
194: ok 36995
194: ok 36996
194: ok 36997
194: ok 36998
194: ok 36999
194: ok 37000
194: ok 37001
194: ok 37002
194: ok 37003
194: ok 37004
194: ok 37005
194: ok 37006
194: ok 37007
194: ok 37008
194: ok 37009
194: ok 37010
194: ok 37011
194: ok 37012
194: ok 37013
194: ok 37014
194: ok 37015
194: ok 37016
194: ok 37017
194: ok 37018
194: ok 37019
194: ok 37020
194: ok 37021
194: ok 37022
194: ok 37023
194: ok 37024
194: ok 37025
194: ok 37026
194: ok 37027
194: ok 37028
194: ok 37029
194: ok 37030
194: ok 37031
194: ok 37032
194: ok 37033
194: ok 37034
194: ok 37035
194: ok 37036
194: ok 37037
194: ok 37038
194: ok 37039
194: ok 37040
194: ok 37041
194: ok 37042
194: ok 37043
194: ok 37044
194: ok 37045
194: ok 37046
194: ok 37047
194: ok 37048
194: ok 37049
194: ok 37050
194: ok 37051
194: ok 37052
194: ok 37053
194: ok 37054
194: ok 37055
194: ok 37056
194: ok 37057
194: ok 37058
194: ok 37059
194: ok 37060
194: ok 37061
194: ok 37062
194: ok 37063
194: ok 37064
194: ok 37065
194: ok 37066
194: ok 37067
194: ok 37068
194: ok 37069
194: ok 37070
194: ok 37071
194: ok 37072
194: ok 37073
194: ok 37074
194: ok 37075
194: ok 37076
194: ok 37077
194: ok 37078
194: ok 37079
194: ok 37080
194: ok 37081
194: ok 37082
194: ok 37083
194: ok 37084
194: ok 37085
194: ok 37086
194: ok 37087
194: ok 37088
194: ok 37089
194: ok 37090
194: ok 37091
194: ok 37092
194: ok 37093
194: ok 37094
194: ok 37095
194: ok 37096
194: ok 37097
194: ok 37098
194: ok 37099
194: ok 37100
194: ok 37101
194: ok 37102
194: ok 37103
194: ok 37104
194: ok 37105
194: ok 37106
194: ok 37107
194: ok 37108
194: ok 37109
194: ok 37110
194: ok 37111
194: ok 37112
194: ok 37113
194: ok 37114
194: ok 37115
194: ok 37116
194: ok 37117
194: ok 37118
194: ok 37119
194: ok 37120
194: ok 37121
194: ok 37122
194: ok 37123
194: ok 37124
194: ok 37125
194: ok 37126
194: ok 37127
194: ok 37128
194: ok 37129
194: ok 37130
194: ok 37131
194: ok 37132
194: ok 37133
194: ok 37134
194: ok 37135
194: ok 37136
194: ok 37137
194: ok 37138
194: ok 37139
194: ok 37140
194: ok 37141
194: ok 37142
194: ok 37143
194: ok 37144
194: ok 37145
194: ok 37146
194: ok 37147
194: ok 37148
194: ok 37149
194: ok 37150
194: ok 37151
194: ok 37152
194: ok 37153
194: ok 37154
194: ok 37155
194: ok 37156
194: ok 37157
194: ok 37158
194: ok 37159
194: ok 37160
194: ok 37161
194: ok 37162
194: ok 37163
194: ok 37164
194: ok 37165
194: ok 37166
194: ok 37167
194: ok 37168
194: ok 37169
194: ok 37170
194: ok 37171
194: ok 37172
194: ok 37173
194: ok 37174
194: ok 37175
194: ok 37176
194: ok 37177
194: ok 37178
194: ok 37179
194: ok 37180
194: ok 37181
194: ok 37182
194: ok 37183
194: ok 37184
194: ok 37185
194: ok 37186
194: ok 37187
194: ok 37188
194: ok 37189
194: ok 37190
194: ok 37191
194: ok 37192
194: ok 37193
194: ok 37194
194: ok 37195
194: ok 37196
194: ok 37197
194: ok 37198
194: ok 37199
194: ok 37200
194: ok 37201
194: ok 37202
194: ok 37203
194: ok 37204
194: ok 37205
194: ok 37206
194: ok 37207
194: ok 37208
194: ok 37209
194: ok 37210
194: ok 37211
194: ok 37212
194: ok 37213
194: ok 37214
194: ok 37215
194: ok 37216
194: ok 37217
194: ok 37218
194: ok 37219
194: ok 37220
194: ok 37221
194: ok 37222
194: ok 37223
194: ok 37224
194: ok 37225
194: ok 37226
194: ok 37227
194: ok 37228
194: ok 37229
194: ok 37230
194: ok 37231
194: ok 37232
194: ok 37233
194: ok 37234
194: ok 37235
194: ok 37236
194: ok 37237
194: ok 37238
194: ok 37239
194: ok 37240
194: ok 37241
194: ok 37242
194: ok 37243
194: ok 37244
194: ok 37245
194: ok 37246
194: ok 37247
194: ok 37248
194: ok 37249
194: ok 37250
194: ok 37251
194: ok 37252
194: ok 37253
194: ok 37254
194: ok 37255
194: ok 37256
194: ok 37257
194: ok 37258
194: ok 37259
194: ok 37260
194: ok 37261
194: ok 37262
194: ok 37263
194: ok 37264
194: ok 37265
194: ok 37266
194: ok 37267
194: ok 37268
194: ok 37269
194: ok 37270
194: ok 37271
194: ok 37272
194: ok 37273
194: ok 37274
194: ok 37275
194: ok 37276
194: ok 37277
194: ok 37278
194: ok 37279
194: ok 37280
194: ok 37281
194: ok 37282
194: ok 37283
194: ok 37284
194: ok 37285
194: ok 37286
194: ok 37287
194: ok 37288
194: ok 37289
194: ok 37290
194: ok 37291
194: ok 37292
194: ok 37293
194: ok 37294
194: ok 37295
194: ok 37296
194: ok 37297
194: ok 37298
194: ok 37299
194: ok 37300
194: ok 37301
194: ok 37302
194: ok 37303
194: ok 37304
194: ok 37305
194: ok 37306
194: ok 37307
194: ok 37308
194: ok 37309
194: ok 37310
194: ok 37311
194: ok 37312
194: ok 37313
194: ok 37314
194: ok 37315
194: ok 37316
194: ok 37317
194: ok 37318
194: ok 37319
194: ok 37320
194: ok 37321
194: ok 37322
194: ok 37323
194: ok 37324
194: ok 37325
194: ok 37326
194: ok 37327
194: ok 37328
194: ok 37329
194: ok 37330
194: ok 37331
194: ok 37332
194: ok 37333
194: ok 37334
194: ok 37335
194: ok 37336
194: ok 37337
194: ok 37338
194: ok 37339
194: ok 37340
194: ok 37341
194: ok 37342
194: ok 37343
194: ok 37344
194: ok 37345
194: ok 37346
194: ok 37347
194: ok 37348
194: ok 37349
194: ok 37350
194: ok 37351
194: ok 37352
194: ok 37353
194: ok 37354
194: ok 37355
194: ok 37356
194: ok 37357
194: ok 37358
194: ok 37359
194: ok 37360
194: ok 37361
194: ok 37362
194: ok 37363
194: ok 37364
194: ok 37365
194: ok 37366
194: ok 37367
194: ok 37368
194: ok 37369
194: ok 37370
194: ok 37371
194: ok 37372
194: ok 37373
194: ok 37374
194: ok 37375
194: ok 37376
194: ok 37377
194: ok 37378
194: ok 37379
194: ok 37380
194: ok 37381
194: ok 37382
194: ok 37383
194: ok 37384
194: ok 37385
194: ok 37386
194: ok 37387
194: ok 37388
194: ok 37389
194: ok 37390
194: ok 37391
194: ok 37392
194: ok 37393
194: ok 37394
194: ok 37395
194: ok 37396
194: ok 37397
194: ok 37398
194: ok 37399
194: ok 37400
194: ok 37401
194: ok 37402
194: ok 37403
194: ok 37404
194: ok 37405
194: ok 37406
194: ok 37407
194: ok 37408
194: ok 37409
194: ok 37410
194: ok 37411
194: ok 37412
194: ok 37413
194: ok 37414
194: ok 37415
194: ok 37416
194: ok 37417
194: ok 37418
194: ok 37419
194: ok 37420
194: ok 37421
194: ok 37422
194: ok 37423
194: ok 37424
194: ok 37425
194: ok 37426
194: ok 37427
194: ok 37428
194: ok 37429
194: ok 37430
194: ok 37431
194: ok 37432
194: ok 37433
194: ok 37434
194: ok 37435
194: ok 37436
194: ok 37437
194: ok 37438
194: ok 37439
194: ok 37440
194: ok 37441
194: ok 37442
194: ok 37443
194: ok 37444
194: ok 37445
194: ok 37446
194: ok 37447
194: ok 37448
194: ok 37449
194: ok 37450
194: ok 37451
194: ok 37452
194: ok 37453
194: ok 37454
194: ok 37455
194: ok 37456
194: ok 37457
194: ok 37458
194: ok 37459
194: ok 37460
194: ok 37461
194: ok 37462
194: ok 37463
194: ok 37464
194: ok 37465
194: ok 37466
194: ok 37467
194: ok 37468
194: ok 37469
194: ok 37470
194: ok 37471
194: ok 37472
194: ok 37473
194: ok 37474
194: ok 37475
194: ok 37476
194: ok 37477
194: ok 37478
194: ok 37479
194: ok 37480
194: ok 37481
194: ok 37482
194: ok 37483
194: ok 37484
194: ok 37485
194: ok 37486
194: ok 37487
194: ok 37488
194: ok 37489
194: ok 37490
194: ok 37491
194: ok 37492
194: ok 37493
194: ok 37494
194: ok 37495
194: ok 37496
194: ok 37497
194: ok 37498
194: ok 37499
194: ok 37500
194: ok 37501
194: ok 37502
194: ok 37503
194: ok 37504
194: ok 37505
194: ok 37506
194: ok 37507
194: ok 37508
194: ok 37509
194: ok 37510
194: ok 37511
194: ok 37512
194: ok 37513
194: ok 37514
194: ok 37515
194: ok 37516
194: ok 37517
194: ok 37518
194: ok 37519
194: ok 37520
194: ok 37521
194: ok 37522
194: ok 37523
194: ok 37524
194: ok 37525
194: ok 37526
194: ok 37527
194: ok 37528
194: ok 37529
194: ok 37530
194: ok 37531
194: ok 37532
194: ok 37533
194: ok 37534
194: ok 37535
194: ok 37536
194: ok 37537
194: ok 37538
194: ok 37539
194: ok 37540
194: ok 37541
194: ok 37542
194: ok 37543
194: ok 37544
194: ok 37545
194: ok 37546
194: ok 37547
194: ok 37548
194: ok 37549
194: ok 37550
194: ok 37551
194: ok 37552
194: ok 37553
194: ok 37554
194: ok 37555
194: ok 37556
194: ok 37557
194: ok 37558
194: ok 37559
194: ok 37560
194: ok 37561
194: ok 37562
194: ok 37563
194: ok 37564
194: ok 37565
194: ok 37566
194: ok 37567
194: ok 37568
194: ok 37569
194: ok 37570
194: ok 37571
194: ok 37572
194: ok 37573
194: ok 37574
194: ok 37575
194: ok 37576
194: ok 37577
194: ok 37578
194: ok 37579
194: ok 37580
194: ok 37581
194: ok 37582
194: ok 37583
194: ok 37584
194: ok 37585
194: ok 37586
194: ok 37587
194: ok 37588
194: ok 37589
194: ok 37590
194: ok 37591
194: ok 37592
194: ok 37593
194: ok 37594
194: ok 37595
194: ok 37596
194: ok 37597
194: ok 37598
194: ok 37599
194: ok 37600
194: ok 37601
194: ok 37602
194: ok 37603
194: ok 37604
194: ok 37605
194: ok 37606
194: ok 37607
194: ok 37608
194: ok 37609
194: ok 37610
194: ok 37611
194: ok 37612
194: ok 37613
194: ok 37614
194: ok 37615
194: ok 37616
194: ok 37617
194: ok 37618
194: ok 37619
194: ok 37620
194: ok 37621
194: ok 37622
194: ok 37623
194: ok 37624
194: ok 37625
194: ok 37626
194: ok 37627
194: ok 37628
194: ok 37629
194: ok 37630
194: ok 37631
194: ok 37632
194: ok 37633
194: ok 37634
194: ok 37635
194: ok 37636
194: ok 37637
194: ok 37638
194: ok 37639
194: ok 37640
194: ok 37641
194: ok 37642
194: ok 37643
194: ok 37644
194: ok 37645
194: ok 37646
194: ok 37647
194: ok 37648
194: ok 37649
194: ok 37650
194: ok 37651
194: ok 37652
194: ok 37653
194: ok 37654
194: ok 37655
194: ok 37656
194: ok 37657
194: ok 37658
194: ok 37659
194: ok 37660
194: ok 37661
194: ok 37662
194: ok 37663
194: ok 37664
194: ok 37665
194: ok 37666
194: ok 37667
194: ok 37668
194: ok 37669
194: ok 37670
194: ok 37671
194: ok 37672
194: ok 37673
194: ok 37674
194: ok 37675
194: ok 37676
194: ok 37677
194: ok 37678
194: ok 37679
194: ok 37680
194: ok 37681
194: ok 37682
194: ok 37683
194: ok 37684
194: ok 37685
194: ok 37686
194: ok 37687
194: ok 37688
194: ok 37689
194: ok 37690
194: ok 37691
194: ok 37692
194: ok 37693
194: ok 37694
194: ok 37695
194: ok 37696
194: ok 37697
194: ok 37698
194: ok 37699
194: ok 37700
194: ok 37701
194: ok 37702
194: ok 37703
194: ok 37704
194: ok 37705
194: ok 37706
194: ok 37707
194: ok 37708
194: ok 37709
194: ok 37710
194: ok 37711
194: ok 37712
194: ok 37713
194: ok 37714
194: ok 37715
194: ok 37716
194: ok 37717
194: ok 37718
194: ok 37719
194: ok 37720
194: ok 37721
194: ok 37722
194: ok 37723
194: ok 37724
194: ok 37725
194: ok 37726
194: ok 37727
194: ok 37728
194: ok 37729
194: ok 37730
194: ok 37731
194: ok 37732
194: ok 37733
194: ok 37734
194: ok 37735
194: ok 37736
194: ok 37737
194: ok 37738
194: ok 37739
194: ok 37740
194: ok 37741
194: ok 37742
194: ok 37743
194: ok 37744
194: ok 37745
194: ok 37746
194: ok 37747
194: ok 37748
194: ok 37749
194: ok 37750
194: ok 37751
194: ok 37752
194: ok 37753
194: ok 37754
194: ok 37755
194: ok 37756
194: ok 37757
194: ok 37758
194: ok 37759
194: ok 37760
194: ok 37761
194: ok 37762
194: ok 37763
194: ok 37764
194: ok 37765
194: ok 37766
194: ok 37767
194: ok 37768
194: ok 37769
194: ok 37770
194: ok 37771
194: ok 37772
194: ok 37773
194: ok 37774
194: ok 37775
194: ok 37776
194: ok 37777
194: ok 37778
194: ok 37779
194: ok 37780
194: ok 37781
194: ok 37782
194: ok 37783
194: ok 37784
194: ok 37785
194: ok 37786
194: ok 37787
194: ok 37788
194: ok 37789
194: ok 37790
194: ok 37791
194: ok 37792
194: ok 37793
194: ok 37794
194: ok 37795
194: ok 37796
194: ok 37797
194: ok 37798
194: ok 37799
194: ok 37800
194: ok 37801
194: ok 37802
194: ok 37803
194: ok 37804
194: ok 37805
194: ok 37806
194: ok 37807
194: ok 37808
194: ok 37809
194: ok 37810
194: ok 37811
194: ok 37812
194: ok 37813
194: ok 37814
194: ok 37815
194: ok 37816
194: ok 37817
194: ok 37818
194: ok 37819
194: ok 37820
194: ok 37821
194: ok 37822
194: ok 37823
194: ok 37824
194: ok 37825
194: ok 37826
194: ok 37827
194: ok 37828
194: ok 37829
194: ok 37830
194: ok 37831
194: ok 37832
194: ok 37833
194: ok 37834
194: ok 37835
194: ok 37836
194: ok 37837
194: ok 37838
194: ok 37839
194: ok 37840
194: ok 37841
194: ok 37842
194: ok 37843
194: ok 37844
194: ok 37845
194: ok 37846
194: ok 37847
194: ok 37848
194: ok 37849
194: ok 37850
194: ok 37851
194: ok 37852
194: ok 37853
194: ok 37854
194: ok 37855
194: ok 37856
194: ok 37857
194: ok 37858
194: ok 37859
194: ok 37860
194: ok 37861
194: ok 37862
194: ok 37863
194: ok 37864
194: ok 37865
194: ok 37866
194: ok 37867
194: ok 37868
194: ok 37869
194: ok 37870
194: ok 37871
194: ok 37872
194: ok 37873
194: ok 37874
194: ok 37875
194: ok 37876
194: ok 37877
194: ok 37878
194: ok 37879
194: ok 37880
194: ok 37881
194: ok 37882
194: ok 37883
194: ok 37884
194: ok 37885
194: ok 37886
194: ok 37887
194: ok 37888
194: ok 37889
194: ok 37890
194: ok 37891
194: ok 37892
194: ok 37893
194: ok 37894
194: ok 37895
194: ok 37896
194: ok 37897
194: ok 37898
194: ok 37899
194: ok 37900
194: ok 37901
194: ok 37902
194: ok 37903
194: ok 37904
194: ok 37905
194: ok 37906
194: ok 37907
194: ok 37908
194: ok 37909
194: ok 37910
194: ok 37911
194: ok 37912
194: ok 37913
194: ok 37914
194: ok 37915
194: ok 37916
194: ok 37917
194: ok 37918
194: ok 37919
194: ok 37920
194: ok 37921
194: ok 37922
194: ok 37923
194: ok 37924
194: ok 37925
194: ok 37926
194: ok 37927
194: ok 37928
194: ok 37929
194: ok 37930
194: ok 37931
194: ok 37932
194: ok 37933
194: ok 37934
194: ok 37935
194: ok 37936
194: ok 37937
194: ok 37938
194: ok 37939
194: ok 37940
194: ok 37941
194: ok 37942
194: ok 37943
194: ok 37944
194: ok 37945
194: ok 37946
194: ok 37947
194: ok 37948
194: ok 37949
194: ok 37950
194: ok 37951
194: ok 37952
194: ok 37953
194: ok 37954
194: ok 37955
194: ok 37956
194: ok 37957
194: ok 37958
194: ok 37959
194: ok 37960
194: ok 37961
194: ok 37962
194: ok 37963
194: ok 37964
194: ok 37965
194: ok 37966
194: ok 37967
194: ok 37968
194: ok 37969
194: ok 37970
194: ok 37971
194: ok 37972
194: ok 37973
194: ok 37974
194: ok 37975
194: ok 37976
194: ok 37977
194: ok 37978
194: ok 37979
194: ok 37980
194: ok 37981
194: ok 37982
194: ok 37983
194: ok 37984
194: ok 37985
194: ok 37986
194: ok 37987
194: ok 37988
194: ok 37989
194: ok 37990
194: ok 37991
194: ok 37992
194: ok 37993
194: ok 37994
194: ok 37995
194: ok 37996
194: ok 37997
194: ok 37998
194: ok 37999
194: ok 38000
194: ok 38001
194: ok 38002
194: ok 38003
194: ok 38004
194: ok 38005
194: ok 38006
194: ok 38007
194: ok 38008
194: ok 38009
194: ok 38010
194: ok 38011
194: ok 38012
194: ok 38013
194: ok 38014
194: ok 38015
194: ok 38016
194: ok 38017
194: ok 38018
194: ok 38019
194: ok 38020
194: ok 38021
194: ok 38022
194: ok 38023
194: ok 38024
194: ok 38025
194: ok 38026
194: ok 38027
194: ok 38028
194: ok 38029
194: ok 38030
194: ok 38031
194: ok 38032
194: ok 38033
194: ok 38034
194: ok 38035
194: ok 38036
194: ok 38037
194: ok 38038
194: ok 38039
194: ok 38040
194: ok 38041
194: ok 38042
194: ok 38043
194: ok 38044
194: ok 38045
194: ok 38046
194: ok 38047
194: ok 38048
194: ok 38049
194: ok 38050
194: ok 38051
194: ok 38052
194: ok 38053
194: ok 38054
194: ok 38055
194: ok 38056
194: ok 38057
194: ok 38058
194: ok 38059
194: ok 38060
194: ok 38061
194: ok 38062
194: ok 38063
194: ok 38064
194: ok 38065
194: ok 38066
194: ok 38067
194: ok 38068
194: ok 38069
194: ok 38070
194: ok 38071
194: ok 38072
194: ok 38073
194: ok 38074
194: ok 38075
194: ok 38076
194: ok 38077
194: ok 38078
194: ok 38079
194: ok 38080
194: ok 38081
194: ok 38082
194: ok 38083
194: ok 38084
194: ok 38085
194: ok 38086
194: ok 38087
194: ok 38088
194: ok 38089
194: ok 38090
194: ok 38091
194: ok 38092
194: ok 38093
194: ok 38094
194: ok 38095
194: ok 38096
194: ok 38097
194: ok 38098
194: ok 38099
194: ok 38100
194: ok 38101
194: ok 38102
194: ok 38103
194: ok 38104
194: ok 38105
194: ok 38106
194: ok 38107
194: ok 38108
194: ok 38109
194: ok 38110
194: ok 38111
194: ok 38112
194: ok 38113
194: ok 38114
194: ok 38115
194: ok 38116
194: ok 38117
194: ok 38118
194: ok 38119
194: ok 38120
194: ok 38121
194: ok 38122
194: ok 38123
194: ok 38124
194: ok 38125
194: ok 38126
194: ok 38127
194: ok 38128
194: ok 38129
194: ok 38130
194: ok 38131
194: ok 38132
194: ok 38133
194: ok 38134
194: ok 38135
194: ok 38136
194: ok 38137
194: ok 38138
194: ok 38139
194: ok 38140
194: ok 38141
194: ok 38142
194: ok 38143
194: ok 38144
194: ok 38145
194: ok 38146
194: ok 38147
194: ok 38148
194: ok 38149
194: ok 38150
194: ok 38151
194: ok 38152
194: ok 38153
194: ok 38154
194: ok 38155
194: ok 38156
194: ok 38157
194: ok 38158
194: ok 38159
194: ok 38160
194: ok 38161
194: ok 38162
194: ok 38163
194: ok 38164
194: ok 38165
194: ok 38166
194: ok 38167
194: ok 38168
194: ok 38169
194: ok 38170
194: ok 38171
194: ok 38172
194: ok 38173
194: ok 38174
194: ok 38175
194: ok 38176
194: ok 38177
194: ok 38178
194: ok 38179
194: ok 38180
194: ok 38181
194: ok 38182
194: ok 38183
194: ok 38184
194: ok 38185
194: ok 38186
194: ok 38187
194: ok 38188
194: ok 38189
194: ok 38190
194: ok 38191
194: ok 38192
194: ok 38193
194: ok 38194
194: ok 38195
194: ok 38196
194: ok 38197
194: ok 38198
194: ok 38199
194: ok 38200
194: ok 38201
194: ok 38202
194: ok 38203
194: ok 38204
194: ok 38205
194: ok 38206
194: ok 38207
194: ok 38208
194: ok 38209
194: ok 38210
194: ok 38211
194: ok 38212
194: ok 38213
194: ok 38214
194: ok 38215
194: ok 38216
194: ok 38217
194: ok 38218
194: ok 38219
194: ok 38220
194: ok 38221
194: ok 38222
194: ok 38223
194: ok 38224
194: ok 38225
194: ok 38226
194: ok 38227
194: ok 38228
194: ok 38229
194: ok 38230
194: ok 38231
194: ok 38232
194: ok 38233
194: ok 38234
194: ok 38235
194: ok 38236
194: ok 38237
194: ok 38238
194: ok 38239
194: ok 38240
194: ok 38241
194: ok 38242
194: ok 38243
194: ok 38244
194: ok 38245
194: ok 38246
194: ok 38247
194: ok 38248
194: ok 38249
194: ok 38250
194: ok 38251
194: ok 38252
194: ok 38253
194: ok 38254
194: ok 38255
194: ok 38256
194: ok 38257
194: ok 38258
194: ok 38259
194: ok 38260
194: ok 38261
194: ok 38262
194: ok 38263
194: ok 38264
194: ok 38265
194: ok 38266
194: ok 38267
194: ok 38268
194: ok 38269
194: ok 38270
194: ok 38271
194: ok 38272
194: ok 38273
194: ok 38274
194: ok 38275
194: ok 38276
194: ok 38277
194: ok 38278
194: ok 38279
194: ok 38280
194: ok 38281
194: ok 38282
194: ok 38283
194: ok 38284
194: ok 38285
194: ok 38286
194: ok 38287
194: ok 38288
194: ok 38289
194: ok 38290
194: ok 38291
194: ok 38292
194: ok 38293
194: ok 38294
194: ok 38295
194: ok 38296
194: ok 38297
194: ok 38298
194: ok 38299
194: ok 38300
194: ok 38301
194: ok 38302
194: ok 38303
194: ok 38304
194: ok 38305
194: ok 38306
194: ok 38307
194: ok 38308
194: ok 38309
194: ok 38310
194: ok 38311
194: ok 38312
194: ok 38313
194: ok 38314
194: ok 38315
194: ok 38316
194: ok 38317
194: ok 38318
194: ok 38319
194: ok 38320
194: ok 38321
194: ok 38322
194: ok 38323
194: ok 38324
194: ok 38325
194: ok 38326
194: ok 38327
194: ok 38328
194: ok 38329
194: ok 38330
194: ok 38331
194: ok 38332
194: ok 38333
194: ok 38334
194: ok 38335
194: ok 38336
194: ok 38337
194: ok 38338
194: ok 38339
194: ok 38340
194: ok 38341
194: ok 38342
194: ok 38343
194: ok 38344
194: ok 38345
194: ok 38346
194: ok 38347
194: ok 38348
194: ok 38349
194: ok 38350
194: ok 38351
194: ok 38352
194: ok 38353
194: ok 38354
194: ok 38355
194: ok 38356
194: ok 38357
194: ok 38358
194: ok 38359
194: ok 38360
194: ok 38361
194: ok 38362
194: ok 38363
194: ok 38364
194: ok 38365
194: ok 38366
194: ok 38367
194: ok 38368
194: ok 38369
194: ok 38370
194: ok 38371
194: ok 38372
194: ok 38373
194: ok 38374
194: ok 38375
194: ok 38376
194: ok 38377
194: ok 38378
194: ok 38379
194: ok 38380
194: ok 38381
194: ok 38382
194: ok 38383
194: ok 38384
194: ok 38385
194: ok 38386
194: ok 38387
194: ok 38388
194: ok 38389
194: ok 38390
194: ok 38391
194: ok 38392
194: ok 38393
194: ok 38394
194: ok 38395
194: ok 38396
194: ok 38397
194: ok 38398
194: ok 38399
194: ok 38400
194: ok 38401
194: ok 38402
194: ok 38403
194: ok 38404
194: ok 38405
194: ok 38406
194: ok 38407
194: ok 38408
194: ok 38409
194: ok 38410
194: ok 38411
194: ok 38412
194: ok 38413
194: ok 38414
194: ok 38415
194: ok 38416
194: ok 38417
194: ok 38418
194: ok 38419
194: ok 38420
194: ok 38421
194: ok 38422
194: ok 38423
194: ok 38424
194: ok 38425
194: ok 38426
194: ok 38427
194: ok 38428
194: ok 38429
194: ok 38430
194: ok 38431
194: ok 38432
194: ok 38433
194: ok 38434
194: ok 38435
194: ok 38436
194: ok 38437
194: ok 38438
194: ok 38439
194: ok 38440
194: ok 38441
194: ok 38442
194: ok 38443
194: ok 38444
194: ok 38445
194: ok 38446
194: ok 38447
194: ok 38448
194: ok 38449
194: ok 38450
194: ok 38451
194: ok 38452
194: ok 38453
194: ok 38454
194: ok 38455
194: ok 38456
194: ok 38457
194: ok 38458
194: ok 38459
194: ok 38460
194: ok 38461
194: ok 38462
194: ok 38463
194: ok 38464
194: ok 38465
194: ok 38466
194: ok 38467
194: ok 38468
194: ok 38469
194: ok 38470
194: ok 38471
194: ok 38472
194: ok 38473
194: ok 38474
194: ok 38475
194: ok 38476
194: ok 38477
194: ok 38478
194: ok 38479
194: ok 38480
194: ok 38481
194: ok 38482
194: ok 38483
194: ok 38484
194: ok 38485
194: ok 38486
194: ok 38487
194: ok 38488
194: ok 38489
194: ok 38490
194: ok 38491
194: ok 38492
194: ok 38493
194: ok 38494
194: ok 38495
194: ok 38496
194: ok 38497
194: ok 38498
194: ok 38499
194: ok 38500
194: ok 38501
194: ok 38502
194: ok 38503
194: ok 38504
194: ok 38505
194: ok 38506
194: ok 38507
194: ok 38508
194: ok 38509
194: ok 38510
194: ok 38511
194: ok 38512
194: ok 38513
194: ok 38514
194: ok 38515
194: ok 38516
194: ok 38517
194: ok 38518
194: ok 38519
194: ok 38520
194: ok 38521
194: ok 38522
194: ok 38523
194: ok 38524
194: ok 38525
194: ok 38526
194: ok 38527
194: ok 38528
194: ok 38529
194: ok 38530
194: ok 38531
194: ok 38532
194: ok 38533
194: ok 38534
194: ok 38535
194: ok 38536
194: ok 38537
194: ok 38538
194: ok 38539
194: ok 38540
194: ok 38541
194: ok 38542
194: ok 38543
194: ok 38544
194: ok 38545
194: ok 38546
194: ok 38547
194: ok 38548
194: ok 38549
194: ok 38550
194: ok 38551
194: ok 38552
194: ok 38553
194: ok 38554
194: ok 38555
194: ok 38556
194: ok 38557
194: ok 38558
194: ok 38559
194: ok 38560
194: ok 38561
194: ok 38562
194: ok 38563
194: ok 38564
194: ok 38565
194: ok 38566
194: ok 38567
194: ok 38568
194: ok 38569
194: ok 38570
194: ok 38571
194: ok 38572
194: ok 38573
194: ok 38574
194: ok 38575
194: ok 38576
194: ok 38577
194: ok 38578
194: ok 38579
194: ok 38580
194: ok 38581
194: ok 38582
194: ok 38583
194: ok 38584
194: ok 38585
194: ok 38586
194: ok 38587
194: ok 38588
194: ok 38589
194: ok 38590
194: ok 38591
194: ok 38592
194: ok 38593
194: ok 38594
194: ok 38595
194: ok 38596
194: ok 38597
194: ok 38598
194: ok 38599
194: ok 38600
194: ok 38601
194: ok 38602
194: ok 38603
194: ok 38604
194: ok 38605
194: ok 38606
194: ok 38607
194: ok 38608
194: ok 38609
194: ok 38610
194: ok 38611
194: ok 38612
194: ok 38613
194: ok 38614
194: ok 38615
194: ok 38616
194: ok 38617
194: ok 38618
194: ok 38619
194: ok 38620
194: ok 38621
194: ok 38622
194: ok 38623
194: ok 38624
194: ok 38625
194: ok 38626
194: ok 38627
194: ok 38628
194: ok 38629
194: ok 38630
194: ok 38631
194: ok 38632
194: ok 38633
194: ok 38634
194: ok 38635
194: ok 38636
194: ok 38637
194: ok 38638
194: ok 38639
194: ok 38640
194: ok 38641
194: ok 38642
194: ok 38643
194: ok 38644
194: ok 38645
194: ok 38646
194: ok 38647
194: ok 38648
194: ok 38649
194: ok 38650
194: ok 38651
194: ok 38652
194: ok 38653
194: ok 38654
194: ok 38655
194: ok 38656
194: ok 38657
194: ok 38658
194: ok 38659
194: ok 38660
194: ok 38661
194: ok 38662
194: ok 38663
194: ok 38664
194: ok 38665
194: ok 38666
194: ok 38667
194: ok 38668
194: ok 38669
194: ok 38670
194: ok 38671
194: ok 38672
194: ok 38673
194: ok 38674
194: ok 38675
194: ok 38676
194: ok 38677
194: ok 38678
194: ok 38679
194: ok 38680
194: ok 38681
194: ok 38682
194: ok 38683
194: ok 38684
194: ok 38685
194: ok 38686
194: ok 38687
194: ok 38688
194: ok 38689
194: ok 38690
194: ok 38691
194: ok 38692
194: ok 38693
194: ok 38694
194: ok 38695
194: ok 38696
194: ok 38697
194: ok 38698
194: ok 38699
194: ok 38700
194: ok 38701
194: ok 38702
194: ok 38703
194: ok 38704
194: ok 38705
194: ok 38706
194: ok 38707
194: ok 38708
194: ok 38709
194: ok 38710
194: ok 38711
194: ok 38712
194: ok 38713
194: ok 38714
194: ok 38715
194: ok 38716
194: ok 38717
194: ok 38718
194: ok 38719
194: ok 38720
194: ok 38721
194: ok 38722
194: ok 38723
194: ok 38724
194: ok 38725
194: ok 38726
194: ok 38727
194: ok 38728
194: ok 38729
194: ok 38730
194: ok 38731
194: ok 38732
194: ok 38733
194: ok 38734
194: ok 38735
194: ok 38736
194: ok 38737
194: ok 38738
194: ok 38739
194: ok 38740
194: ok 38741
194: ok 38742
194: ok 38743
194: ok 38744
194: ok 38745
194: ok 38746
194: ok 38747
194: ok 38748
194: ok 38749
194: ok 38750
194: ok 38751
194: ok 38752
194: ok 38753
194: ok 38754
194: ok 38755
194: ok 38756
194: ok 38757
194: ok 38758
194: ok 38759
194: ok 38760
194: ok 38761
194: ok 38762
194: ok 38763
194: ok 38764
194: ok 38765
194: ok 38766
194: ok 38767
194: ok 38768
194: ok 38769
194: ok 38770
194: ok 38771
194: ok 38772
194: ok 38773
194: ok 38774
194: ok 38775
194: ok 38776
194: ok 38777
194: ok 38778
194: ok 38779
194: ok 38780
194: ok 38781
194: ok 38782
194: ok 38783
194: ok 38784
194: ok 38785
194: ok 38786
194: ok 38787
194: ok 38788
194: ok 38789
194: ok 38790
194: ok 38791
194: ok 38792
194: ok 38793
194: ok 38794
194: ok 38795
194: ok 38796
194: ok 38797
194: ok 38798
194: ok 38799
194: ok 38800
194: ok 38801
194: ok 38802
194: ok 38803
194: ok 38804
194: ok 38805
194: ok 38806
194: ok 38807
194: ok 38808
194: ok 38809
194: ok 38810
194: ok 38811
194: ok 38812
194: ok 38813
194: ok 38814
194: ok 38815
194: ok 38816
194: ok 38817
194: ok 38818
194: ok 38819
194: ok 38820
194: ok 38821
194: ok 38822
194: ok 38823
194: ok 38824
194: ok 38825
194: ok 38826
194: ok 38827
194: ok 38828
194: ok 38829
194: ok 38830
194: ok 38831
194: ok 38832
194: ok 38833
194: ok 38834
194: ok 38835
194: ok 38836
194: ok 38837
194: ok 38838
194: ok 38839
194: ok 38840
194: ok 38841
194: ok 38842
194: ok 38843
194: ok 38844
194: ok 38845
194: ok 38846
194: ok 38847
194: ok 38848
194: ok 38849
194: ok 38850
194: ok 38851
194: ok 38852
194: ok 38853
194: ok 38854
194: ok 38855
194: ok 38856
194: ok 38857
194: ok 38858
194: ok 38859
194: ok 38860
194: ok 38861
194: ok 38862
194: ok 38863
194: ok 38864
194: ok 38865
194: ok 38866
194: ok 38867
194: ok 38868
194: ok 38869
194: ok 38870
194: ok 38871
194: ok 38872
194: ok 38873
194: ok 38874
194: ok 38875
194: ok 38876
194: ok 38877
194: ok 38878
194: ok 38879
194: ok 38880
194: ok 38881
194: ok 38882
194: ok 38883
194: ok 38884
194: ok 38885
194: ok 38886
194: ok 38887
194: ok 38888
194: ok 38889
194: ok 38890
194: ok 38891
194: ok 38892
194: ok 38893
194: ok 38894
194: ok 38895
194: ok 38896
194: ok 38897
194: ok 38898
194: ok 38899
194: ok 38900
194: ok 38901
194: ok 38902
194: ok 38903
194: ok 38904
194: ok 38905
194: ok 38906
194: ok 38907
194: ok 38908
194: ok 38909
194: ok 38910
194: ok 38911
194: ok 38912
194: ok 38913
194: ok 38914
194: ok 38915
194: ok 38916
194: ok 38917
194: ok 38918
194: ok 38919
194: ok 38920
194: ok 38921
194: ok 38922
194: ok 38923
194: ok 38924
194: ok 38925
194: ok 38926
194: ok 38927
194: ok 38928
194: ok 38929
194: ok 38930
194: ok 38931
194: ok 38932
194: ok 38933
194: ok 38934
194: ok 38935
194: ok 38936
194: ok 38937
194: ok 38938
194: ok 38939
194: ok 38940
194: ok 38941
194: ok 38942
194: ok 38943
194: ok 38944
194: ok 38945
194: ok 38946
194: ok 38947
194: ok 38948
194: ok 38949
194: ok 38950
194: ok 38951
194: ok 38952
194: ok 38953
194: ok 38954
194: ok 38955
194: ok 38956
194: ok 38957
194: ok 38958
194: ok 38959
194: ok 38960
194: ok 38961
194: ok 38962
194: ok 38963
194: ok 38964
194: ok 38965
194: ok 38966
194: ok 38967
194: ok 38968
194: ok 38969
194: ok 38970
194: ok 38971
194: ok 38972
194: ok 38973
194: ok 38974
194: ok 38975
194: ok 38976
194: ok 38977
194: ok 38978
194: ok 38979
194: ok 38980
194: ok 38981
194: ok 38982
194: ok 38983
194: ok 38984
194: ok 38985
194: ok 38986
194: ok 38987
194: ok 38988
194: ok 38989
194: ok 38990
194: ok 38991
194: ok 38992
194: ok 38993
194: ok 38994
194: ok 38995
194: ok 38996
194: ok 38997
194: ok 38998
194: ok 38999
194: ok 39000
194: ok 39001
194: ok 39002
194: ok 39003
194: ok 39004
194: ok 39005
194: ok 39006
194: ok 39007
194: ok 39008
194: ok 39009
194: ok 39010
194: ok 39011
194: ok 39012
194: ok 39013
194: ok 39014
194: ok 39015
194: ok 39016
194: ok 39017
194: ok 39018
194: ok 39019
194: ok 39020
194: ok 39021
194: ok 39022
194: ok 39023
194: ok 39024
194: ok 39025
194: ok 39026
194: ok 39027
194: ok 39028
194: ok 39029
194: ok 39030
194: ok 39031
194: ok 39032
194: ok 39033
194: ok 39034
194: ok 39035
194: ok 39036
194: ok 39037
194: ok 39038
194: ok 39039
194: ok 39040
194: ok 39041
194: ok 39042
194: ok 39043
194: ok 39044
194: ok 39045
194: ok 39046
194: ok 39047
194: ok 39048
194: ok 39049
194: ok 39050
194: ok 39051
194: ok 39052
194: ok 39053
194: ok 39054
194: ok 39055
194: ok 39056
194: ok 39057
194: ok 39058
194: ok 39059
194: ok 39060
194: ok 39061
194: ok 39062
194: ok 39063
194: ok 39064
194: ok 39065
194: ok 39066
194: ok 39067
194: ok 39068
194: ok 39069
194: ok 39070
194: ok 39071
194: ok 39072
194: ok 39073
194: ok 39074
194: ok 39075
194: ok 39076
194: ok 39077
194: ok 39078
194: ok 39079
194: ok 39080
194: ok 39081
194: ok 39082
194: ok 39083
194: ok 39084
194: ok 39085
194: ok 39086
194: ok 39087
194: ok 39088
194: ok 39089
194: ok 39090
194: ok 39091
194: ok 39092
194: ok 39093
194: ok 39094
194: ok 39095
194: ok 39096
194: ok 39097
194: ok 39098
194: ok 39099
194: ok 39100
194: ok 39101
194: ok 39102
194: ok 39103
194: ok 39104
194: ok 39105
194: ok 39106
194: ok 39107
194: ok 39108
194: ok 39109
194: ok 39110
194: ok 39111
194: ok 39112
194: ok 39113
194: ok 39114
194: ok 39115
194: ok 39116
194: ok 39117
194: ok 39118
194: ok 39119
194: ok 39120
194: ok 39121
194: ok 39122
194: ok 39123
194: ok 39124
194: ok 39125
194: ok 39126
194: ok 39127
194: ok 39128
194: ok 39129
194: ok 39130
194: ok 39131
194: ok 39132
194: ok 39133
194: ok 39134
194: ok 39135
194: ok 39136
194: ok 39137
194: ok 39138
194: ok 39139
194: ok 39140
194: ok 39141
194: ok 39142
194: ok 39143
194: ok 39144
194: ok 39145
194: ok 39146
194: ok 39147
194: ok 39148
194: ok 39149
194: ok 39150
194: ok 39151
194: ok 39152
194: ok 39153
194: ok 39154
194: ok 39155
194: ok 39156
194: ok 39157
194: ok 39158
194: ok 39159
194: ok 39160
194: ok 39161
194: ok 39162
194: ok 39163
194: ok 39164
194: ok 39165
194: ok 39166
194: ok 39167
194: ok 39168
194: ok 39169
194: ok 39170
194: ok 39171
194: ok 39172
194: ok 39173
194: ok 39174
194: ok 39175
194: ok 39176
194: ok 39177
194: ok 39178
194: ok 39179
194: ok 39180
194: ok 39181
194: ok 39182
194: ok 39183
194: ok 39184
194: ok 39185
194: ok 39186
194: ok 39187
194: ok 39188
194: ok 39189
194: ok 39190
194: ok 39191
194: ok 39192
194: ok 39193
194: ok 39194
194: ok 39195
194: ok 39196
194: ok 39197
194: ok 39198
194: ok 39199
194: ok 39200
194: ok 39201
194: ok 39202
194: ok 39203
194: ok 39204
194: ok 39205
194: ok 39206
194: ok 39207
194: ok 39208
194: ok 39209
194: ok 39210
194: ok 39211
194: ok 39212
194: ok 39213
194: ok 39214
194: ok 39215
194: ok 39216
194: ok 39217
194: ok 39218
194: ok 39219
194: ok 39220
194: ok 39221
194: ok 39222
194: ok 39223
194: ok 39224
194: ok 39225
194: ok 39226
194: ok 39227
194: ok 39228
194: ok 39229
194: ok 39230
194: ok 39231
194: ok 39232
194: ok 39233
194: ok 39234
194: ok 39235
194: ok 39236
194: ok 39237
194: ok 39238
194: ok 39239
194: ok 39240
194: ok 39241
194: ok 39242
194: ok 39243
194: ok 39244
194: ok 39245
194: ok 39246
194: ok 39247
194: ok 39248
194: ok 39249
194: ok 39250
194: ok 39251
194: ok 39252
194: ok 39253
194: ok 39254
194: ok 39255
194: ok 39256
194: ok 39257
194: ok 39258
194: ok 39259
194: ok 39260
194: ok 39261
194: ok 39262
194: ok 39263
194: ok 39264
194: ok 39265
194: ok 39266
194: ok 39267
194: ok 39268
194: ok 39269
194: ok 39270
194: ok 39271
194: ok 39272
194: ok 39273
194: ok 39274
194: ok 39275
194: ok 39276
194: ok 39277
194: ok 39278
194: ok 39279
194: ok 39280
194: ok 39281
194: ok 39282
194: ok 39283
194: ok 39284
194: ok 39285
194: ok 39286
194: ok 39287
194: ok 39288
194: ok 39289
194: ok 39290
194: ok 39291
194: ok 39292
194: ok 39293
194: ok 39294
194: ok 39295
194: ok 39296
194: ok 39297
194: ok 39298
194: ok 39299
194: ok 39300
194: ok 39301
194: ok 39302
194: ok 39303
194: ok 39304
194: ok 39305
194: ok 39306
194: ok 39307
194: ok 39308
194: ok 39309
194: ok 39310
194: ok 39311
194: ok 39312
194: ok 39313
194: ok 39314
194: ok 39315
194: ok 39316
194: ok 39317
194: ok 39318
194: ok 39319
194: ok 39320
194: ok 39321
194: ok 39322
194: ok 39323
194: ok 39324
194: ok 39325
194: ok 39326
194: ok 39327
194: ok 39328
194: ok 39329
194: ok 39330
194: ok 39331
194: ok 39332
194: ok 39333
194: ok 39334
194: ok 39335
194: ok 39336
194: ok 39337
194: ok 39338
194: ok 39339
194: ok 39340
194: ok 39341
194: ok 39342
194: ok 39343
194: ok 39344
194: ok 39345
194: ok 39346
194: ok 39347
194: ok 39348
194: ok 39349
194: ok 39350
194: ok 39351
194: ok 39352
194: ok 39353
194: ok 39354
194: ok 39355
194: ok 39356
194: ok 39357
194: ok 39358
194: ok 39359
194: ok 39360
194: ok 39361
194: ok 39362
194: ok 39363
194: ok 39364
194: ok 39365
194: ok 39366
194: ok 39367
194: ok 39368
194: ok 39369
194: ok 39370
194: ok 39371
194: ok 39372
194: ok 39373
194: ok 39374
194: ok 39375
194: ok 39376
194: ok 39377
194: ok 39378
194: ok 39379
194: ok 39380
194: ok 39381
194: ok 39382
194: ok 39383
194: ok 39384
194: ok 39385
194: ok 39386
194: ok 39387
194: ok 39388
194: ok 39389
194: ok 39390
194: ok 39391
194: ok 39392
194: ok 39393
194: ok 39394
194: ok 39395
194: ok 39396
194: ok 39397
194: ok 39398
194: ok 39399
194: ok 39400
194: ok 39401
194: ok 39402
194: ok 39403
194: ok 39404
194: ok 39405
194: ok 39406
194: ok 39407
194: ok 39408
194: ok 39409
194: ok 39410
194: ok 39411
194: ok 39412
194: ok 39413
194: ok 39414
194: ok 39415
194: ok 39416
194: ok 39417
194: ok 39418
194: ok 39419
194: ok 39420
194: ok 39421
194: ok 39422
194: ok 39423
194: ok 39424
194: ok 39425
194: ok 39426
194: ok 39427
194: ok 39428
194: ok 39429
194: ok 39430
194: ok 39431
194: ok 39432
194: ok 39433
194: ok 39434
194: ok 39435
194: ok 39436
194: ok 39437
194: ok 39438
194: ok 39439
194: ok 39440
194: ok 39441
194: ok 39442
194: ok 39443
194: ok 39444
194: ok 39445
194: ok 39446
194: ok 39447
194: ok 39448
194: ok 39449
194: ok 39450
194: ok 39451
194: ok 39452
194: ok 39453
194: ok 39454
194: ok 39455
194: ok 39456
194: ok 39457
194: ok 39458
194: ok 39459
194: ok 39460
194: ok 39461
194: ok 39462
194: ok 39463
194: ok 39464
194: ok 39465
194: ok 39466
194: ok 39467
194: ok 39468
194: ok 39469
194: ok 39470
194: ok 39471
194: ok 39472
194: ok 39473
194: ok 39474
194: ok 39475
194: ok 39476
194: ok 39477
194: ok 39478
194: ok 39479
194: ok 39480
194: ok 39481
194: ok 39482
194: ok 39483
194: ok 39484
194: ok 39485
194: ok 39486
194: ok 39487
194: ok 39488
194: ok 39489
194: ok 39490
194: ok 39491
194: ok 39492
194: ok 39493
194: ok 39494
194: ok 39495
194: ok 39496
194: ok 39497
194: ok 39498
194: ok 39499
194: ok 39500
194: ok 39501
194: ok 39502
194: ok 39503
194: ok 39504
194: ok 39505
194: ok 39506
194: ok 39507
194: ok 39508
194: ok 39509
194: ok 39510
194: ok 39511
194: ok 39512
194: ok 39513
194: ok 39514
194: ok 39515
194: ok 39516
194: ok 39517
194: ok 39518
194: ok 39519
194: ok 39520
194: ok 39521
194: ok 39522
194: ok 39523
194: ok 39524
194: ok 39525
194: ok 39526
194: ok 39527
194: ok 39528
194: ok 39529
194: ok 39530
194: ok 39531
194: ok 39532
194: ok 39533
194: ok 39534
194: ok 39535
194: ok 39536
194: ok 39537
194: ok 39538
194: ok 39539
194: ok 39540
194: ok 39541
194: ok 39542
194: ok 39543
194: ok 39544
194: ok 39545
194: ok 39546
194: ok 39547
194: ok 39548
194: ok 39549
194: ok 39550
194: ok 39551
194: ok 39552
194: ok 39553
194: ok 39554
194: ok 39555
194: ok 39556
194: ok 39557
194: ok 39558
194: ok 39559
194: ok 39560
194: ok 39561
194: ok 39562
194: ok 39563
194: ok 39564
194: ok 39565
194: ok 39566
194: ok 39567
194: ok 39568
194: ok 39569
194: ok 39570
194: ok 39571
194: ok 39572
194: ok 39573
194: ok 39574
194: ok 39575
194: ok 39576
194: ok 39577
194: ok 39578
194: ok 39579
194: ok 39580
194: ok 39581
194: ok 39582
194: ok 39583
194: ok 39584
194: ok 39585
194: ok 39586
194: ok 39587
194: ok 39588
194: ok 39589
194: ok 39590
194: ok 39591
194: ok 39592
194: ok 39593
194: ok 39594
194: ok 39595
194: ok 39596
194: ok 39597
194: ok 39598
194: ok 39599
194: ok 39600
194: ok 39601
194: ok 39602
194: ok 39603
194: ok 39604
194: ok 39605
194: ok 39606
194: ok 39607
194: ok 39608
194: ok 39609
194: ok 39610
194: ok 39611
194: ok 39612
194: ok 39613
194: ok 39614
194: ok 39615
194: ok 39616
194: ok 39617
194: ok 39618
194: ok 39619
194: ok 39620
194: ok 39621
194: ok 39622
194: ok 39623
194: ok 39624
194: ok 39625
194: ok 39626
194: ok 39627
194: ok 39628
194: ok 39629
194: ok 39630
194: ok 39631
194: ok 39632
194: ok 39633
194: ok 39634
194: ok 39635
194: ok 39636
194: ok 39637
194: ok 39638
194: ok 39639
194: ok 39640
194: ok 39641
194: ok 39642
194: ok 39643
194: ok 39644
194: ok 39645
194: ok 39646
194: ok 39647
194: ok 39648
194: ok 39649
194: ok 39650
194: ok 39651
194: ok 39652
194: ok 39653
194: ok 39654
194: ok 39655
194: ok 39656
194: ok 39657
194: ok 39658
194: ok 39659
194: ok 39660
194: ok 39661
194: ok 39662
194: ok 39663
194: ok 39664
194: ok 39665
194: ok 39666
194: ok 39667
194: ok 39668
194: ok 39669
194: ok 39670
194: ok 39671
194: ok 39672
194: ok 39673
194: ok 39674
194: ok 39675
194: ok 39676
194: ok 39677
194: ok 39678
194: ok 39679
194: ok 39680
194: ok 39681
194: ok 39682
194: ok 39683
194: ok 39684
194: ok 39685
194: ok 39686
194: ok 39687
194: ok 39688
194: ok 39689
194: ok 39690
194: ok 39691
194: ok 39692
194: ok 39693
194: ok 39694
194: ok 39695
194: ok 39696
194: ok 39697
194: ok 39698
194: ok 39699
194: ok 39700
194: ok 39701
194: ok 39702
194: ok 39703
194: ok 39704
194: ok 39705
194: ok 39706
194: ok 39707
194: ok 39708
194: ok 39709
194: ok 39710
194: ok 39711
194: ok 39712
194: ok 39713
194: ok 39714
194: ok 39715
194: ok 39716
194: ok 39717
194: ok 39718
194: ok 39719
194: ok 39720
194: ok 39721
194: ok 39722
194: ok 39723
194: ok 39724
194: ok 39725
194: ok 39726
194: ok 39727
194: ok 39728
194: ok 39729
194: ok 39730
194: ok 39731
194: ok 39732
194: ok 39733
194: ok 39734
194: ok 39735
194: ok 39736
194: ok 39737
194: ok 39738
194: ok 39739
194: ok 39740
194: ok 39741
194: ok 39742
194: ok 39743
194: ok 39744
194: ok 39745
194: ok 39746
194: ok 39747
194: ok 39748
194: ok 39749
194: ok 39750
194: ok 39751
194: ok 39752
194: ok 39753
194: ok 39754
194: ok 39755
194: ok 39756
194: ok 39757
194: ok 39758
194: ok 39759
194: ok 39760
194: ok 39761
194: ok 39762
194: ok 39763
194: ok 39764
194: ok 39765
194: ok 39766
194: ok 39767
194: ok 39768
194: ok 39769
194: ok 39770
194: ok 39771
194: ok 39772
194: ok 39773
194: ok 39774
194: ok 39775
194: ok 39776
194: ok 39777
194: ok 39778
194: ok 39779
194: ok 39780
194: ok 39781
194: ok 39782
194: ok 39783
194: ok 39784
194: ok 39785
194: ok 39786
194: ok 39787
194: ok 39788
194: ok 39789
194: ok 39790
194: ok 39791
194: ok 39792
194: ok 39793
194: ok 39794
194: ok 39795
194: ok 39796
194: ok 39797
194: ok 39798
194: ok 39799
194: ok 39800
194: ok 39801
194: ok 39802
194: ok 39803
194: ok 39804
194: ok 39805
194: ok 39806
194: ok 39807
194: ok 39808
194: ok 39809
194: ok 39810
194: ok 39811
194: ok 39812
194: ok 39813
194: ok 39814
194: ok 39815
194: ok 39816
194: ok 39817
194: ok 39818
194: ok 39819
194: ok 39820
194: ok 39821
194: ok 39822
194: ok 39823
194: ok 39824
194: ok 39825
194: ok 39826
194: ok 39827
194: ok 39828
194: ok 39829
194: ok 39830
194: ok 39831
194: ok 39832
194: ok 39833
194: ok 39834
194: ok 39835
194: ok 39836
194: ok 39837
194: ok 39838
194: ok 39839
194: ok 39840
194: ok 39841
194: ok 39842
194: ok 39843
194: ok 39844
194: ok 39845
194: ok 39846
194: ok 39847
194: ok 39848
194: ok 39849
194: ok 39850
194: ok 39851
194: ok 39852
194: ok 39853
194: ok 39854
194: ok 39855
194: ok 39856
194: ok 39857
194: ok 39858
194: ok 39859
194: ok 39860
194: ok 39861
194: ok 39862
194: ok 39863
194: ok 39864
194: ok 39865
194: ok 39866
194: ok 39867
194: ok 39868
194: ok 39869
194: ok 39870
194: ok 39871
194: ok 39872
194: ok 39873
194: ok 39874
194: ok 39875
194: ok 39876
194: ok 39877
194: ok 39878
194: ok 39879
194: ok 39880
194: ok 39881
194: ok 39882
194: ok 39883
194: ok 39884
194: ok 39885
194: ok 39886
194: ok 39887
194: ok 39888
194: ok 39889
194: ok 39890
194: ok 39891
194: ok 39892
194: ok 39893
194: ok 39894
194: ok 39895
194: ok 39896
194: ok 39897
194: ok 39898
194: ok 39899
194: ok 39900
194: ok 39901
194: ok 39902
194: ok 39903
194: ok 39904
194: ok 39905
194: ok 39906
194: ok 39907
194: ok 39908
194: ok 39909
194: ok 39910
194: ok 39911
194: ok 39912
194: ok 39913
194: ok 39914
194: ok 39915
194: ok 39916
194: ok 39917
194: ok 39918
194: ok 39919
194: ok 39920
194: ok 39921
194: ok 39922
194: ok 39923
194: ok 39924
194: ok 39925
194: ok 39926
194: ok 39927
194: ok 39928
194: ok 39929
194: ok 39930
194: ok 39931
194: ok 39932
194: ok 39933
194: ok 39934
194: ok 39935
194: ok 39936
194: ok 39937
194: ok 39938
194: ok 39939
194: ok 39940
194: ok 39941
194: ok 39942
194: ok 39943
194: ok 39944
194: ok 39945
194: ok 39946
194: ok 39947
194: ok 39948
194: ok 39949
194: ok 39950
194: ok 39951
194: ok 39952
194: ok 39953
194: ok 39954
194: ok 39955
194: ok 39956
194: ok 39957
194: ok 39958
194: ok 39959
194: ok 39960
194: ok 39961
194: ok 39962
194: ok 39963
194: ok 39964
194: ok 39965
194: ok 39966
194: ok 39967
194: ok 39968
194: ok 39969
194: ok 39970
194: ok 39971
194: ok 39972
194: ok 39973
194: ok 39974
194: ok 39975
194: ok 39976
194: ok 39977
194: ok 39978
194: ok 39979
194: ok 39980
194: ok 39981
194: ok 39982
194: ok 39983
194: ok 39984
194: ok 39985
194: ok 39986
194: ok 39987
194: ok 39988
194: ok 39989
194: ok 39990
194: ok 39991
194: ok 39992
194: ok 39993
194: ok 39994
194: ok 39995
194: ok 39996
194: ok 39997
194: ok 39998
194: ok 39999
194: ok 40000
194: ok 40001
194: ok 40002
194: ok 40003
194: ok 40004
194: ok 40005
194: ok 40006
194: ok 40007
194: ok 40008
194: ok 40009
194: ok 40010
194: ok 40011
194: ok 40012
194: ok 40013
194: ok 40014
194: ok 40015
194: ok 40016
194: ok 40017
194: ok 40018
194: ok 40019
194: ok 40020
194: ok 40021
194: ok 40022
194: ok 40023
194: ok 40024
194: ok 40025
194: ok 40026
194: ok 40027
194: ok 40028
194: ok 40029
194: ok 40030
194: ok 40031
194: ok 40032
194: ok 40033
194: ok 40034
194: ok 40035
194: ok 40036
194: ok 40037
194: ok 40038
194: ok 40039
194: ok 40040
194: ok 40041
194: ok 40042
194: ok 40043
194: ok 40044
194: ok 40045
194: ok 40046
194: ok 40047
194: ok 40048
194: ok 40049
194: ok 40050
194: ok 40051
194: ok 40052
194: ok 40053
194: ok 40054
194: ok 40055
194: ok 40056
194: ok 40057
194: ok 40058
194: ok 40059
194: ok 40060
194: ok 40061
194: ok 40062
194: ok 40063
194: ok 40064
194: ok 40065
194: ok 40066
194: ok 40067
194: ok 40068
194: ok 40069
194: ok 40070
194: ok 40071
194: ok 40072
194: ok 40073
194: ok 40074
194: ok 40075
194: ok 40076
194: ok 40077
194: ok 40078
194: ok 40079
194: ok 40080
194: ok 40081
194: ok 40082
194: ok 40083
194: ok 40084
194: ok 40085
194: ok 40086
194: ok 40087
194: ok 40088
194: ok 40089
194: ok 40090
194: ok 40091
194: ok 40092
194: ok 40093
194: ok 40094
194: ok 40095
194: ok 40096
194: ok 40097
194: ok 40098
194: ok 40099
194: ok 40100
194: ok 40101
194: ok 40102
194: ok 40103
194: ok 40104
194: ok 40105
194: ok 40106
194: ok 40107
194: ok 40108
194: ok 40109
194: ok 40110
194: ok 40111
194: ok 40112
194: ok 40113
194: ok 40114
194: ok 40115
194: ok 40116
194: ok 40117
194: ok 40118
194: ok 40119
194: ok 40120
194: ok 40121
194: ok 40122
194: ok 40123
194: ok 40124
194: ok 40125
194: ok 40126
194: ok 40127
194: ok 40128
194: ok 40129
194: ok 40130
194: ok 40131
194: ok 40132
194: ok 40133
194: ok 40134
194: ok 40135
194: ok 40136
194: ok 40137
194: ok 40138
194: ok 40139
194: ok 40140
194: ok 40141
194: ok 40142
194: ok 40143
194: ok 40144
194: ok 40145
194: ok 40146
194: ok 40147
194: ok 40148
194: ok 40149
194: ok 40150
194: ok 40151
194: ok 40152
194: ok 40153
194: ok 40154
194: ok 40155
194: ok 40156
194: ok 40157
194: ok 40158
194: ok 40159
194: ok 40160
194: ok 40161
194: ok 40162
194: ok 40163
194: ok 40164
194: ok 40165
194: ok 40166
194: ok 40167
194: ok 40168
194: ok 40169
194: ok 40170
194: ok 40171
194: ok 40172
194: ok 40173
194: ok 40174
194: ok 40175
194: ok 40176
194: ok 40177
194: ok 40178
194: ok 40179
194: ok 40180
194: ok 40181
194: ok 40182
194: ok 40183
194: ok 40184
194: ok 40185
194: ok 40186
194: ok 40187
194: ok 40188
194: ok 40189
194: ok 40190
194: ok 40191
194: ok 40192
194: ok 40193
194: ok 40194
194: ok 40195
194: ok 40196
194: ok 40197
194: ok 40198
194: ok 40199
194: ok 40200
194: ok 40201
194: ok 40202
194: ok 40203
194: ok 40204
194: ok 40205
194: ok 40206
194: ok 40207
194: ok 40208
194: ok 40209
194: ok 40210
194: ok 40211
194: ok 40212
194: ok 40213
194: ok 40214
194: ok 40215
194: ok 40216
194: ok 40217
194: ok 40218
194: ok 40219
194: ok 40220
194: ok 40221
194: ok 40222
194: ok 40223
194: ok 40224
194: ok 40225
194: ok 40226
194: ok 40227
194: ok 40228
194: ok 40229
194: ok 40230
194: ok 40231
194: ok 40232
194: ok 40233
194: ok 40234
194: ok 40235
194: ok 40236
194: ok 40237
194: ok 40238
194: ok 40239
194: ok 40240
194: ok 40241
194: ok 40242
194: ok 40243
194: ok 40244
194: ok 40245
194: ok 40246
194: ok 40247
194: ok 40248
194: ok 40249
194: ok 40250
194: ok 40251
194: ok 40252
194: ok 40253
194: ok 40254
194: ok 40255
194: ok 40256
194: ok 40257
194: ok 40258
194: ok 40259
194: ok 40260
194: ok 40261
194: ok 40262
194: ok 40263
194: ok 40264
194: ok 40265
194: ok 40266
194: ok 40267
194: ok 40268
194: ok 40269
194: ok 40270
194: ok 40271
194: ok 40272
194: ok 40273
194: ok 40274
194: ok 40275
194: ok 40276
194: ok 40277
194: ok 40278
194: ok 40279
194: ok 40280
194: ok 40281
194: ok 40282
194: ok 40283
194: ok 40284
194: ok 40285
194: ok 40286
194: ok 40287
194: ok 40288
194: ok 40289
194: ok 40290
194: ok 40291
194: ok 40292
194: ok 40293
194: ok 40294
194: ok 40295
194: ok 40296
194: ok 40297
194: ok 40298
194: ok 40299
194: ok 40300
194: ok 40301
194: ok 40302
194: ok 40303
194: ok 40304
194: ok 40305
194: ok 40306
194: ok 40307
194: ok 40308
194: ok 40309
194: ok 40310
194: ok 40311
194: ok 40312
194: ok 40313
194: ok 40314
194: ok 40315
194: ok 40316
194: ok 40317
194: ok 40318
194: ok 40319
194: ok 40320
194: ok 40321
194: ok 40322
194: ok 40323
194: ok 40324
194: ok 40325
194: ok 40326
194: ok 40327
194: ok 40328
194: ok 40329
194: ok 40330
194: ok 40331
194: ok 40332
194: ok 40333
194: ok 40334
194: ok 40335
194: ok 40336
194: ok 40337
194: ok 40338
194: ok 40339
194: ok 40340
194: ok 40341
194: ok 40342
194: ok 40343
194: ok 40344
194: ok 40345
194: ok 40346
194: ok 40347
194: ok 40348
194: ok 40349
194: ok 40350
194: ok 40351
194: ok 40352
194: ok 40353
194: ok 40354
194: ok 40355
194: ok 40356
194: ok 40357
194: ok 40358
194: ok 40359
194: ok 40360
194: ok 40361
194: ok 40362
194: ok 40363
194: ok 40364
194: ok 40365
194: ok 40366
194: ok 40367
194: ok 40368
194: ok 40369
194: ok 40370
194: ok 40371
194: ok 40372
194: ok 40373
194: ok 40374
194: ok 40375
194: ok 40376
194: ok 40377
194: ok 40378
194: ok 40379
194: ok 40380
194: ok 40381
194: ok 40382
194: ok 40383
194: ok 40384
194: ok 40385
194: ok 40386
194: ok 40387
194: ok 40388
194: ok 40389
194: ok 40390
194: ok 40391
194: ok 40392
194: ok 40393
194: ok 40394
194: ok 40395
194: ok 40396
194: ok 40397
194: ok 40398
194: ok 40399
194: ok 40400
194: ok 40401
194: ok 40402
194: ok 40403
194: ok 40404
194: ok 40405
194: ok 40406
194: ok 40407
194: ok 40408
194: ok 40409
194: ok 40410
194: ok 40411
194: ok 40412
194: ok 40413
194: ok 40414
194: ok 40415
194: ok 40416
194: ok 40417
194: ok 40418
194: ok 40419
194: ok 40420
194: ok 40421
194: ok 40422
194: ok 40423
194: ok 40424
194: ok 40425
194: ok 40426
194: ok 40427
194: ok 40428
194: ok 40429
194: ok 40430
194: ok 40431
194: ok 40432
194: ok 40433
194: ok 40434
194: ok 40435
194: ok 40436
194: ok 40437
194: ok 40438
194: ok 40439
194: ok 40440
194: ok 40441
194: ok 40442
194: ok 40443
194: ok 40444
194: ok 40445
194: ok 40446
194: ok 40447
194: ok 40448
194: ok 40449
194: ok 40450
194: ok 40451
194: ok 40452
194: ok 40453
194: ok 40454
194: ok 40455
194: ok 40456
194: ok 40457
194: ok 40458
194: ok 40459
194: ok 40460
194: ok 40461
194: ok 40462
194: ok 40463
194: ok 40464
194: ok 40465
194: ok 40466
194: ok 40467
194: ok 40468
194: ok 40469
194: ok 40470
194: ok 40471
194: ok 40472
194: ok 40473
194: ok 40474
194: ok 40475
194: ok 40476
194: ok 40477
194: ok 40478
194: ok 40479
194: ok 40480
194: ok 40481
194: ok 40482
194: ok 40483
194: ok 40484
194: ok 40485
194: ok 40486
194: ok 40487
194: ok 40488
194: ok 40489
194: ok 40490
194: ok 40491
194: ok 40492
194: ok 40493
194: ok 40494
194: ok 40495
194: ok 40496
194: ok 40497
194: ok 40498
194: ok 40499
194: ok 40500
194: ok 40501
194: ok 40502
194: ok 40503
194: ok 40504
194: ok 40505
194: ok 40506
194: ok 40507
194: ok 40508
194: ok 40509
194: ok 40510
194: ok 40511
194: ok 40512
194: ok 40513
194: ok 40514
194: ok 40515
194: ok 40516
194: ok 40517
194: ok 40518
194: ok 40519
194: ok 40520
194: ok 40521
194: ok 40522
194: ok 40523
194: ok 40524
194: ok 40525
194: ok 40526
194: ok 40527
194: ok 40528
194: ok 40529
194: ok 40530
194: ok 40531
194: ok 40532
194: ok 40533
194: ok 40534
194: ok 40535
194: ok 40536
194: ok 40537
194: ok 40538
194: ok 40539
194: ok 40540
194: ok 40541
194: ok 40542
194: ok 40543
194: ok 40544
194: ok 40545
194: ok 40546
194: ok 40547
194: ok 40548
194: ok 40549
194: ok 40550
194: ok 40551
194: ok 40552
194: ok 40553
194: ok 40554
194: ok 40555
194: ok 40556
194: ok 40557
194: ok 40558
194: ok 40559
194: ok 40560
194: ok 40561
194: ok 40562
194: ok 40563
194: ok 40564
194: ok 40565
194: ok 40566
194: ok 40567
194: ok 40568
194: ok 40569
194: ok 40570
194: ok 40571
194: ok 40572
194: ok 40573
194: ok 40574
194: ok 40575
194: ok 40576
194: ok 40577
194: ok 40578
194: ok 40579
194: ok 40580
194: ok 40581
194: ok 40582
194: ok 40583
194: ok 40584
194: ok 40585
194: ok 40586
194: ok 40587
194: ok 40588
194: ok 40589
194: ok 40590
194: ok 40591
194: ok 40592
194: ok 40593
194: ok 40594
194: ok 40595
194: ok 40596
194: ok 40597
194: ok 40598
194: ok 40599
194: ok 40600
194: ok 40601
194: ok 40602
194: ok 40603
194: ok 40604
194: ok 40605
194: ok 40606
194: ok 40607
194: ok 40608
194: ok 40609
194: ok 40610
194: ok 40611
194: ok 40612
194: ok 40613
194: ok 40614
194: ok 40615
194: ok 40616
194: ok 40617
194: ok 40618
194: ok 40619
194: ok 40620
194: ok 40621
194: ok 40622
194: ok 40623
194: ok 40624
194: ok 40625
194: ok 40626
194: ok 40627
194: ok 40628
194: ok 40629
194: ok 40630
194: ok 40631
194: ok 40632
194: ok 40633
194: ok 40634
194: ok 40635
194: ok 40636
194: ok 40637
194: ok 40638
194: ok 40639
194: ok 40640
194: ok 40641
194: ok 40642
194: ok 40643
194: ok 40644
194: ok 40645
194: ok 40646
194: ok 40647
194: ok 40648
194: ok 40649
194: ok 40650
194: ok 40651
194: ok 40652
194: ok 40653
194: ok 40654
194: ok 40655
194: ok 40656
194: ok 40657
194: ok 40658
194: ok 40659
194: ok 40660
194: ok 40661
194: ok 40662
194: ok 40663
194: ok 40664
194: ok 40665
194: ok 40666
194: ok 40667
194: ok 40668
194: ok 40669
194: ok 40670
194: ok 40671
194: ok 40672
194: ok 40673
194: ok 40674
194: ok 40675
194: ok 40676
194: ok 40677
194: ok 40678
194: ok 40679
194: ok 40680
194: ok 40681
194: ok 40682
194: ok 40683
194: ok 40684
194: ok 40685
194: ok 40686
194: ok 40687
194: ok 40688
194: ok 40689
194: ok 40690
194: ok 40691
194: ok 40692
194: ok 40693
194: ok 40694
194: ok 40695
194: ok 40696
194: ok 40697
194: ok 40698
194: ok 40699
194: ok 40700
194: ok 40701
194: ok 40702
194: ok 40703
194: ok 40704
194: ok 40705
194: ok 40706
194: ok 40707
194: ok 40708
194: ok 40709
194: ok 40710
194: ok 40711
194: ok 40712
194: ok 40713
194: ok 40714
194: ok 40715
194: ok 40716
194: ok 40717
194: ok 40718
194: ok 40719
194: ok 40720
194: ok 40721
194: ok 40722
194: ok 40723
194: ok 40724
194: ok 40725
194: ok 40726
194: ok 40727
194: ok 40728
194: ok 40729
194: ok 40730
194: ok 40731
194: ok 40732
194: ok 40733
194: ok 40734
194: ok 40735
194: ok 40736
194: ok 40737
194: ok 40738
194: ok 40739
194: ok 40740
194: ok 40741
194: ok 40742
194: ok 40743
194: ok 40744
194: ok 40745
194: ok 40746
194: ok 40747
194: ok 40748
194: ok 40749
194: ok 40750
194: ok 40751
194: ok 40752
194: ok 40753
194: ok 40754
194: ok 40755
194: ok 40756
194: ok 40757
194: ok 40758
194: ok 40759
194: ok 40760
194: ok 40761
194: ok 40762
194: ok 40763
194: ok 40764
194: ok 40765
194: ok 40766
194: ok 40767
194: ok 40768
194: ok 40769
194: ok 40770
194: ok 40771
194: ok 40772
194: ok 40773
194: ok 40774
194: ok 40775
194: ok 40776
194: ok 40777
194: ok 40778
194: ok 40779
194: ok 40780
194: ok 40781
194: ok 40782
194: ok 40783
194: ok 40784
194: ok 40785
194: ok 40786
194: ok 40787
194: ok 40788
194: ok 40789
194: ok 40790
194: ok 40791
194: ok 40792
194: ok 40793
194: ok 40794
194: ok 40795
194: ok 40796
194: ok 40797
194: ok 40798
194: ok 40799
194: ok 40800
194: ok 40801
194: ok 40802
194: ok 40803
194: ok 40804
194: ok 40805
194: ok 40806
194: ok 40807
194: ok 40808
194: ok 40809
194: ok 40810
194: ok 40811
194: ok 40812
194: ok 40813
194: ok 40814
194: ok 40815
194: ok 40816
194: ok 40817
194: ok 40818
194: ok 40819
194: ok 40820
194: ok 40821
194: ok 40822
194: ok 40823
194: ok 40824
194: ok 40825
194: ok 40826
194: ok 40827
194: ok 40828
194: ok 40829
194: ok 40830
194: ok 40831
194: ok 40832
194: ok 40833
194: ok 40834
194: ok 40835
194: ok 40836
194: ok 40837
194: ok 40838
194: ok 40839
194: ok 40840
194: ok 40841
194: ok 40842
194: ok 40843
194: ok 40844
194: ok 40845
194: ok 40846
194: ok 40847
194: ok 40848
194: ok 40849
194: ok 40850
194: ok 40851
194: ok 40852
194: ok 40853
194: ok 40854
194: ok 40855
194: ok 40856
194: ok 40857
194: ok 40858
194: ok 40859
194: ok 40860
194: ok 40861
194: ok 40862
194: ok 40863
194: ok 40864
194: ok 40865
194: ok 40866
194: ok 40867
194: ok 40868
194: ok 40869
194: ok 40870
194: ok 40871
194: ok 40872
194: ok 40873
194: ok 40874
194: ok 40875
194: ok 40876
194: ok 40877
194: ok 40878
194: ok 40879
194: ok 40880
194: ok 40881
194: ok 40882
194: ok 40883
194: ok 40884
194: ok 40885
194: ok 40886
194: ok 40887
194: ok 40888
194: ok 40889
194: ok 40890
194: ok 40891
194: ok 40892
194: ok 40893
194: ok 40894
194: ok 40895
194: ok 40896
194: ok 40897
194: ok 40898
194: ok 40899
194: ok 40900
194: ok 40901
194: ok 40902
194: ok 40903
194: ok 40904
194: ok 40905
194: ok 40906
194: ok 40907
194: ok 40908
194: ok 40909
194: ok 40910
194: ok 40911
194: ok 40912
194: ok 40913
194: ok 40914
194: ok 40915
194: ok 40916
194: ok 40917
194: ok 40918
194: ok 40919
194: ok 40920
194: ok 40921
194: ok 40922
194: ok 40923
194: ok 40924
194: ok 40925
194: ok 40926
194: ok 40927
194: ok 40928
194: ok 40929
194: ok 40930
194: ok 40931
194: ok 40932
194: ok 40933
194: ok 40934
194: ok 40935
194: ok 40936
194: ok 40937
194: ok 40938
194: ok 40939
194: ok 40940
194: ok 40941
194: ok 40942
194: ok 40943
194: ok 40944
194: ok 40945
194: ok 40946
194: ok 40947
194: ok 40948
194: ok 40949
194: ok 40950
194: ok 40951
194: ok 40952
194: ok 40953
194: ok 40954
194: ok 40955
194: ok 40956
194: ok 40957
194: ok 40958
194: ok 40959
194: ok 40960
194: ok 40961
194: ok 40962
194: ok 40963
194: ok 40964
194: ok 40965
194: ok 40966
194: ok 40967
194: ok 40968
194: ok 40969
194: ok 40970
194: ok 40971
194: ok 40972
194: ok 40973
194: ok 40974
194: ok 40975
194: ok 40976
194: ok 40977
194: ok 40978
194: ok 40979
194: ok 40980
194: ok 40981
194: ok 40982
194: ok 40983
194: ok 40984
194: ok 40985
194: ok 40986
194: ok 40987
194: ok 40988
194: ok 40989
194: ok 40990
194: ok 40991
194: ok 40992
194: ok 40993
194: ok 40994
194: ok 40995
194: ok 40996
194: ok 40997
194: ok 40998
194: ok 40999
194: ok 41000
194: ok 41001
194: ok 41002
194: ok 41003
194: ok 41004
194: ok 41005
194: ok 41006
194: ok 41007
194: ok 41008
194: ok 41009
194: ok 41010
194: ok 41011
194: ok 41012
194: ok 41013
194: ok 41014
194: ok 41015
194: ok 41016
194: ok 41017
194: ok 41018
194: ok 41019
194: ok 41020
194: ok 41021
194: ok 41022
194: ok 41023
194: ok 41024
194: ok 41025
194: ok 41026
194: ok 41027
194: ok 41028
194: ok 41029
194: ok 41030
194: ok 41031
194: ok 41032
194: ok 41033
194: ok 41034
194: ok 41035
194: ok 41036
194: ok 41037
194: ok 41038
194: ok 41039
194: ok 41040
194: ok 41041
194: ok 41042
194: ok 41043
194: ok 41044
194: ok 41045
194: ok 41046
194: ok 41047
194: ok 41048
194: ok 41049
194: ok 41050
194: ok 41051
194: ok 41052
194: ok 41053
194: ok 41054
194: ok 41055
194: ok 41056
194: ok 41057
194: ok 41058
194: ok 41059
194: ok 41060
194: ok 41061
194: ok 41062
194: ok 41063
194: ok 41064
194: ok 41065
194: ok 41066
194: ok 41067
194: ok 41068
194: ok 41069
194: ok 41070
194: ok 41071
194: ok 41072
194: ok 41073
194: ok 41074
194: ok 41075
194: ok 41076
194: ok 41077
194: ok 41078
194: ok 41079
194: ok 41080
194: ok 41081
194: ok 41082
194: ok 41083
194: ok 41084
194: ok 41085
194: ok 41086
194: ok 41087
194: ok 41088
194: ok 41089
194: ok 41090
194: ok 41091
194: ok 41092
194: ok 41093
194: ok 41094
194: ok 41095
194: ok 41096
194: ok 41097
194: ok 41098
194: ok 41099
194: ok 41100
194: ok 41101
194: ok 41102
194: ok 41103
194: ok 41104
194: ok 41105
194: ok 41106
194: ok 41107
194: ok 41108
194: ok 41109
194: ok 41110
194: ok 41111
194: ok 41112
194: ok 41113
194: ok 41114
194: ok 41115
194: ok 41116
194: ok 41117
194: ok 41118
194: ok 41119
194: ok 41120
194: ok 41121
194: ok 41122
194: ok 41123
194: ok 41124
194: ok 41125
194: ok 41126
194: ok 41127
194: ok 41128
194: ok 41129
194: ok 41130
194: ok 41131
194: ok 41132
194: ok 41133
194: ok 41134
194: ok 41135
194: ok 41136
194: ok 41137
194: ok 41138
194: ok 41139
194: ok 41140
194: ok 41141
194: ok 41142
194: ok 41143
194: ok 41144
194: ok 41145
194: ok 41146
194: ok 41147
194: ok 41148
194: ok 41149
194: ok 41150
194: ok 41151
194: ok 41152
194: ok 41153
194: ok 41154
194: ok 41155
194: ok 41156
194: ok 41157
194: ok 41158
194: ok 41159
194: ok 41160
194: ok 41161
194: ok 41162
194: ok 41163
194: ok 41164
194: ok 41165
194: ok 41166
194: ok 41167
194: ok 41168
194: ok 41169
194: ok 41170
194: ok 41171
194: ok 41172
194: ok 41173
194: ok 41174
194: ok 41175
194: ok 41176
194: ok 41177
194: ok 41178
194: ok 41179
194: ok 41180
194: ok 41181
194: ok 41182
194: ok 41183
194: ok 41184
194: ok 41185
194: ok 41186
194: ok 41187
194: ok 41188
194: ok 41189
194: ok 41190
194: ok 41191
194: ok 41192
194: ok 41193
194: ok 41194
194: ok 41195
194: ok 41196
194: ok 41197
194: ok 41198
194: ok 41199
194: ok 41200
194: ok 41201
194: ok 41202
194: ok 41203
194: ok 41204
194: ok 41205
194: ok 41206
194: ok 41207
194: ok 41208
194: ok 41209
194: ok 41210
194: ok 41211
194: ok 41212
194: ok 41213
194: ok 41214
194: ok 41215
194: ok 41216
194: ok 41217
194: ok 41218
194: ok 41219
194: ok 41220
194: ok 41221
194: ok 41222
194: ok 41223
194: ok 41224
194: ok 41225
194: ok 41226
194: ok 41227
194: ok 41228
194: ok 41229
194: ok 41230
194: ok 41231
194: ok 41232
194: ok 41233
194: ok 41234
194: ok 41235
194: ok 41236
194: ok 41237
194: ok 41238
194: ok 41239
194: ok 41240
194: ok 41241
194: ok 41242
194: ok 41243
194: ok 41244
194: ok 41245
194: ok 41246
194: ok 41247
194: ok 41248
194: ok 41249
194: ok 41250
194: ok 41251
194: ok 41252
194: ok 41253
194: ok 41254
194: ok 41255
194: ok 41256
194: ok 41257
194: ok 41258
194: ok 41259
194: ok 41260
194: ok 41261
194: ok 41262
194: ok 41263
194: ok 41264
194: ok 41265
194: ok 41266
194: ok 41267
194: ok 41268
194: ok 41269
194: ok 41270
194: ok 41271
194: ok 41272
194: ok 41273
194: ok 41274
194: ok 41275
194: ok 41276
194: ok 41277
194: ok 41278
194: ok 41279
194: ok 41280
194: ok 41281
194: ok 41282
194: ok 41283
194: ok 41284
194: ok 41285
194: ok 41286
194: ok 41287
194: ok 41288
194: ok 41289
194: ok 41290
194: ok 41291
194: ok 41292
194: ok 41293
194: ok 41294
194: ok 41295
194: ok 41296
194: ok 41297
194: ok 41298
194: ok 41299
194: ok 41300
194: ok 41301
194: ok 41302
194: ok 41303
194: ok 41304
194: ok 41305
194: ok 41306
194: ok 41307
194: ok 41308
194: ok 41309
194: ok 41310
194: ok 41311
194: ok 41312
194: ok 41313
194: ok 41314
194: ok 41315
194: ok 41316
194: ok 41317
194: ok 41318
194: ok 41319
194: ok 41320
194: ok 41321
194: ok 41322
194: ok 41323
194: ok 41324
194: ok 41325
194: ok 41326
194: ok 41327
194: ok 41328
194: ok 41329
194: ok 41330
194: ok 41331
194: ok 41332
194: ok 41333
194: ok 41334
194: ok 41335
194: ok 41336
194: ok 41337
194: ok 41338
194: ok 41339
194: ok 41340
194: ok 41341
194: ok 41342
194: ok 41343
194: ok 41344
194: ok 41345
194: ok 41346
194: ok 41347
194: ok 41348
194: ok 41349
194: ok 41350
194: ok 41351
194: ok 41352
194: ok 41353
194: ok 41354
194: ok 41355
194: ok 41356
194: ok 41357
194: ok 41358
194: ok 41359
194: ok 41360
194: ok 41361
194: ok 41362
194: ok 41363
194: ok 41364
194: ok 41365
194: ok 41366
194: ok 41367
194: ok 41368
194: ok 41369
194: ok 41370
194: ok 41371
194: ok 41372
194: ok 41373
194: ok 41374
194: ok 41375
194: ok 41376
194: ok 41377
194: ok 41378
194: ok 41379
194: ok 41380
194: ok 41381
194: ok 41382
194: ok 41383
194: ok 41384
194: ok 41385
194: ok 41386
194: ok 41387
194: ok 41388
194: ok 41389
194: ok 41390
194: ok 41391
194: ok 41392
194: ok 41393
194: ok 41394
194: ok 41395
194: ok 41396
194: ok 41397
194: ok 41398
194: ok 41399
194: ok 41400
194: ok 41401
194: ok 41402
194: ok 41403
194: ok 41404
194: ok 41405
194: ok 41406
194: ok 41407
194: ok 41408
194: ok 41409
194: ok 41410
194: ok 41411
194: ok 41412
194: ok 41413
194: ok 41414
194: ok 41415
194: ok 41416
194: ok 41417
194: ok 41418
194: ok 41419
194: ok 41420
194: ok 41421
194: ok 41422
194: ok 41423
194: ok 41424
194: ok 41425
194: ok 41426
194: ok 41427
194: ok 41428
194: ok 41429
194: ok 41430
194: ok 41431
194: ok 41432
194: ok 41433
194: ok 41434
194: ok 41435
194: ok 41436
194: ok 41437
194: ok 41438
194: ok 41439
194: ok 41440
194: ok 41441
194: ok 41442
194: ok 41443
194: ok 41444
194: ok 41445
194: ok 41446
194: ok 41447
194: ok 41448
194: ok 41449
194: ok 41450
194: ok 41451
194: ok 41452
194: ok 41453
194: ok 41454
194: ok 41455
194: ok 41456
194: ok 41457
194: ok 41458
194: ok 41459
194: ok 41460
194: ok 41461
194: ok 41462
194: ok 41463
194: ok 41464
194: ok 41465
194: ok 41466
194: ok 41467
194: ok 41468
194: ok 41469
194: ok 41470
194: ok 41471
194: ok 41472
194: ok 41473
194: ok 41474
194: ok 41475
194: ok 41476
194: ok 41477
194: ok 41478
194: ok 41479
194: ok 41480
194: ok 41481
194: ok 41482
194: ok 41483
194: ok 41484
194: ok 41485
194: ok 41486
194: ok 41487
194: ok 41488
194: ok 41489
194: ok 41490
194: ok 41491
194: ok 41492
194: ok 41493
194: ok 41494
194: ok 41495
194: ok 41496
194: ok 41497
194: ok 41498
194: ok 41499
194: ok 41500
194: ok 41501
194: ok 41502
194: ok 41503
194: ok 41504
194: ok 41505
194: ok 41506
194: ok 41507
194: ok 41508
194: ok 41509
194: ok 41510
194: ok 41511
194: ok 41512
194: ok 41513
194: ok 41514
194: ok 41515
194: ok 41516
194: ok 41517
194: ok 41518
194: ok 41519
194: ok 41520
194: ok 41521
194: ok 41522
194: ok 41523
194: ok 41524
194: ok 41525
194: ok 41526
194: ok 41527
194: ok 41528
194: ok 41529
194: ok 41530
194: ok 41531
194: ok 41532
194: ok 41533
194: ok 41534
194: ok 41535
194: ok 41536
194: ok 41537
194: ok 41538
194: ok 41539
194: ok 41540
194: ok 41541
194: ok 41542
194: ok 41543
194: ok 41544
194: ok 41545
194: ok 41546
194: ok 41547
194: ok 41548
194: ok 41549
194: ok 41550
194: ok 41551
194: ok 41552
194: ok 41553
194: ok 41554
194: ok 41555
194: ok 41556
194: ok 41557
194: ok 41558
194: ok 41559
194: ok 41560
194: ok 41561
194: ok 41562
194: ok 41563
194: ok 41564
194: ok 41565
194: ok 41566
194: ok 41567
194: ok 41568
194: ok 41569
194: ok 41570
194: ok 41571
194: ok 41572
194: ok 41573
194: ok 41574
194: ok 41575
194: ok 41576
194: ok 41577
194: ok 41578
194: ok 41579
194: ok 41580
194: ok 41581
194: ok 41582
194: ok 41583
194: ok 41584
194: ok 41585
194: ok 41586
194: ok 41587
194: ok 41588
194: ok 41589
194: ok 41590
194: ok 41591
194: ok 41592
194: ok 41593
194: ok 41594
194: ok 41595
194: ok 41596
194: ok 41597
194: ok 41598
194: ok 41599
194: ok 41600
194: ok 41601
194: ok 41602
194: ok 41603
194: ok 41604
194: ok 41605
194: ok 41606
194: ok 41607
194: ok 41608
194: ok 41609
194: ok 41610
194: ok 41611
194: ok 41612
194: ok 41613
194: ok 41614
194: ok 41615
194: ok 41616
194: ok 41617
194: ok 41618
194: ok 41619
194: ok 41620
194: ok 41621
194: ok 41622
194: ok 41623
194: ok 41624
194: ok 41625
194: ok 41626
194: ok 41627
194: ok 41628
194: ok 41629
194: ok 41630
194: ok 41631
194: ok 41632
194: ok 41633
194: ok 41634
194: ok 41635
194: ok 41636
194: ok 41637
194: ok 41638
194: ok 41639
194: ok 41640
194: ok 41641
194: ok 41642
194: ok 41643
194: ok 41644
194: ok 41645
194: ok 41646
194: ok 41647
194: ok 41648
194: ok 41649
194: ok 41650
194: ok 41651
194: ok 41652
194: ok 41653
194: ok 41654
194: ok 41655
194: ok 41656
194: ok 41657
194: ok 41658
194: ok 41659
194: ok 41660
194: ok 41661
194: ok 41662
194: ok 41663
194: ok 41664
194: ok 41665
194: ok 41666
194: ok 41667
194: ok 41668
194: ok 41669
194: ok 41670
194: ok 41671
194: ok 41672
194: ok 41673
194: ok 41674
194: ok 41675
194: ok 41676
194: ok 41677
194: ok 41678
194: ok 41679
194: ok 41680
194: ok 41681
194: ok 41682
194: ok 41683
194: ok 41684
194: ok 41685
194: ok 41686
194: ok 41687
194: ok 41688
194: ok 41689
194: ok 41690
194: ok 41691
194: ok 41692
194: ok 41693
194: ok 41694
194: ok 41695
194: ok 41696
194: ok 41697
194: ok 41698
194: ok 41699
194: ok 41700
194: ok 41701
194: ok 41702
194: ok 41703
194: ok 41704
194: ok 41705
194: ok 41706
194: ok 41707
194: ok 41708
194: ok 41709
194: ok 41710
194: ok 41711
194: ok 41712
194: ok 41713
194: ok 41714
194: ok 41715
194: ok 41716
194: ok 41717
194: ok 41718
194: ok 41719
194: ok 41720
194: ok 41721
194: ok 41722
194: ok 41723
194: ok 41724
194: ok 41725
194: ok 41726
194: ok 41727
194: ok 41728
194: ok 41729
194: ok 41730
194: ok 41731
194: ok 41732
194: ok 41733
194: ok 41734
194: ok 41735
194: ok 41736
194: ok 41737
194: ok 41738
194: ok 41739
194: ok 41740
194: ok 41741
194: ok 41742
194: ok 41743
194: ok 41744
194: ok 41745
194: ok 41746
194: ok 41747
194: ok 41748
194: ok 41749
194: ok 41750
194: ok 41751
194: ok 41752
194: ok 41753
194: ok 41754
194: ok 41755
194: ok 41756
194: ok 41757
194: ok 41758
194: ok 41759
194: ok 41760
194: ok 41761
194: ok 41762
194: ok 41763
194: ok 41764
194: ok 41765
194: ok 41766
194: ok 41767
194: ok 41768
194: ok 41769
194: ok 41770
194: ok 41771
194: ok 41772
194: ok 41773
194: ok 41774
194: ok 41775
194: ok 41776
194: ok 41777
194: ok 41778
194: ok 41779
194: ok 41780
194: ok 41781
194: ok 41782
194: ok 41783
194: ok 41784
194: ok 41785
194: ok 41786
194: ok 41787
194: ok 41788
194: ok 41789
194: ok 41790
194: ok 41791
194: ok 41792
194: ok 41793
194: ok 41794
194: ok 41795
194: ok 41796
194: ok 41797
194: ok 41798
194: ok 41799
194: ok 41800
194: ok 41801
194: ok 41802
194: ok 41803
194: ok 41804
194: ok 41805
194: ok 41806
194: ok 41807
194: ok 41808
194: ok 41809
194: ok 41810
194: ok 41811
194: ok 41812
194: ok 41813
194: ok 41814
194: ok 41815
194: ok 41816
194: ok 41817
194: ok 41818
194: ok 41819
194: ok 41820
194: ok 41821
194: ok 41822
194: ok 41823
194: ok 41824
194: ok 41825
194: ok 41826
194: ok 41827
194: ok 41828
194: ok 41829
194: ok 41830
194: ok 41831
194: ok 41832
194: ok 41833
194: ok 41834
194: ok 41835
194: ok 41836
194: ok 41837
194: ok 41838
194: ok 41839
194: ok 41840
194: ok 41841
194: ok 41842
194: ok 41843
194: ok 41844
194: ok 41845
194: ok 41846
194: ok 41847
194: ok 41848
194: ok 41849
194: ok 41850
194: ok 41851
194: ok 41852
194: ok 41853
194: ok 41854
194: ok 41855
194: ok 41856
194: ok 41857
194: ok 41858
194: ok 41859
194: ok 41860
194: ok 41861
194: ok 41862
194: ok 41863
194: ok 41864
194: ok 41865
194: ok 41866
194: ok 41867
194: ok 41868
194: ok 41869
194: ok 41870
194: ok 41871
194: ok 41872
194: ok 41873
194: ok 41874
194: ok 41875
194: ok 41876
194: ok 41877
194: ok 41878
194: ok 41879
194: ok 41880
194: ok 41881
194: ok 41882
194: ok 41883
194: ok 41884
194: ok 41885
194: ok 41886
194: ok 41887
194: ok 41888
194: ok 41889
194: ok 41890
194: ok 41891
194: ok 41892
194: ok 41893
194: ok 41894
194: ok 41895
194: ok 41896
194: ok 41897
194: ok 41898
194: ok 41899
194: ok 41900
194: ok 41901
194: ok 41902
194: ok 41903
194: ok 41904
194: ok 41905
194: ok 41906
194: ok 41907
194: ok 41908
194: ok 41909
194: ok 41910
194: ok 41911
194: ok 41912
194: ok 41913
194: ok 41914
194: ok 41915
194: ok 41916
194: ok 41917
194: ok 41918
194: ok 41919
194: ok 41920
194: ok 41921
194: ok 41922
194: ok 41923
194: ok 41924
194: ok 41925
194: ok 41926
194: ok 41927
194: ok 41928
194: ok 41929
194: ok 41930
194: ok 41931
194: ok 41932
194: ok 41933
194: ok 41934
194: ok 41935
194: ok 41936
194: ok 41937
194: ok 41938
194: ok 41939
194: ok 41940
194: ok 41941
194: ok 41942
194: ok 41943
194: ok 41944
194: ok 41945
194: ok 41946
194: ok 41947
194: ok 41948
194: ok 41949
194: ok 41950
194: ok 41951
194: ok 41952
194: ok 41953
194: ok 41954
194: ok 41955
194: ok 41956
194: ok 41957
194: ok 41958
194: ok 41959
194: ok 41960
194: ok 41961
194: ok 41962
194: ok 41963
194: ok 41964
194: ok 41965
194: ok 41966
194: ok 41967
194: ok 41968
194: ok 41969
194: ok 41970
194: ok 41971
194: ok 41972
194: ok 41973
194: ok 41974
194: ok 41975
194: ok 41976
194: ok 41977
194: ok 41978
194: ok 41979
194: ok 41980
194: ok 41981
194: ok 41982
194: ok 41983
194: ok 41984
194: ok 41985
194: ok 41986
194: ok 41987
194: ok 41988
194: ok 41989
194: ok 41990
194: ok 41991
194: ok 41992
194: ok 41993
194: ok 41994
194: ok 41995
194: ok 41996
194: ok 41997
194: ok 41998
194: ok 41999
194: ok 42000
194: ok 42001
194: ok 42002
194: ok 42003
194: ok 42004
194: ok 42005
194: ok 42006
194: ok 42007
194: ok 42008
194: ok 42009
194: ok 42010
194: ok 42011
194: ok 42012
194: ok 42013
194: ok 42014
194: ok 42015
194: ok 42016
194: ok 42017
194: ok 42018
194: ok 42019
194: ok 42020
194: ok 42021
194: ok 42022
194: ok 42023
194: ok 42024
194: ok 42025
194: ok 42026
194: ok 42027
194: ok 42028
194: ok 42029
194: ok 42030
194: ok 42031
194: ok 42032
194: ok 42033
194: ok 42034
194: ok 42035
194: ok 42036
194: ok 42037
194: ok 42038
194: ok 42039
194: ok 42040
194: ok 42041
194: ok 42042
194: ok 42043
194: ok 42044
194: ok 42045
194: ok 42046
194: ok 42047
194: ok 42048
194: ok 42049
194: ok 42050
194: ok 42051
194: ok 42052
194: ok 42053
194: ok 42054
194: ok 42055
194: ok 42056
194: ok 42057
194: ok 42058
194: ok 42059
194: ok 42060
194: ok 42061
194: ok 42062
194: ok 42063
194: ok 42064
194: ok 42065
194: ok 42066
194: ok 42067
194: ok 42068
194: ok 42069
194: ok 42070
194: ok 42071
194: ok 42072
194: ok 42073
194: ok 42074
194: ok 42075
194: ok 42076
194: ok 42077
194: ok 42078
194: ok 42079
194: ok 42080
194: ok 42081
194: ok 42082
194: ok 42083
194: ok 42084
194: ok 42085
194: ok 42086
194: ok 42087
194: ok 42088
194: ok 42089
194: ok 42090
194: ok 42091
194: ok 42092
194: ok 42093
194: ok 42094
194: ok 42095
194: ok 42096
194: ok 42097
194: ok 42098
194: ok 42099
194: ok 42100
194: ok 42101
194: ok 42102
194: ok 42103
194: ok 42104
194: ok 42105
194: ok 42106
194: ok 42107
194: ok 42108
194: ok 42109
194: ok 42110
194: ok 42111
194: ok 42112
194: ok 42113
194: ok 42114
194: ok 42115
194: ok 42116
194: ok 42117
194: ok 42118
194: ok 42119
194: ok 42120
194: ok 42121
194: ok 42122
194: ok 42123
194: ok 42124
194: ok 42125
194: ok 42126
194: ok 42127
194: ok 42128
194: ok 42129
194: ok 42130
194: ok 42131
194: ok 42132
194: ok 42133
194: ok 42134
194: ok 42135
194: ok 42136
194: ok 42137
194: ok 42138
194: ok 42139
194: ok 42140
194: ok 42141
194: ok 42142
194: ok 42143
194: ok 42144
194: ok 42145
194: ok 42146
194: ok 42147
194: ok 42148
194: ok 42149
194: ok 42150
194: ok 42151
194: ok 42152
194: ok 42153
194: ok 42154
194: ok 42155
194: ok 42156
194: ok 42157
194: ok 42158
194: ok 42159
194: ok 42160
194: ok 42161
194: ok 42162
194: ok 42163
194: ok 42164
194: ok 42165
194: ok 42166
194: ok 42167
194: ok 42168
194: ok 42169
194: ok 42170
194: ok 42171
194: ok 42172
194: ok 42173
194: ok 42174
194: ok 42175
194: ok 42176
194: ok 42177
194: ok 42178
194: ok 42179
194: ok 42180
194: ok 42181
194: ok 42182
194: ok 42183
194: ok 42184
194: ok 42185
194: ok 42186
194: ok 42187
194: ok 42188
194: ok 42189
194: ok 42190
194: ok 42191
194: ok 42192
194: ok 42193
194: ok 42194
194: ok 42195
194: ok 42196
194: ok 42197
194: ok 42198
194: ok 42199
194: ok 42200
194: ok 42201
194: ok 42202
194: ok 42203
194: ok 42204
194: ok 42205
194: ok 42206
194: ok 42207
194: ok 42208
194: ok 42209
194: ok 42210
194: ok 42211
194: ok 42212
194: ok 42213
194: ok 42214
194: ok 42215
194: ok 42216
194: ok 42217
194: ok 42218
194: ok 42219
194: ok 42220
194: ok 42221
194: ok 42222
194: ok 42223
194: ok 42224
194: ok 42225
194: ok 42226
194: ok 42227
194: ok 42228
194: ok 42229
194: ok 42230
194: ok 42231
194: ok 42232
194: ok 42233
194: ok 42234
194: ok 42235
194: ok 42236
194: ok 42237
194: ok 42238
194: ok 42239
194: ok 42240
194: ok 42241
194: ok 42242
194: ok 42243
194: ok 42244
194: ok 42245
194: ok 42246
194: ok 42247
194: ok 42248
194: ok 42249
194: ok 42250
194: ok 42251
194: ok 42252
194: ok 42253
194: ok 42254
194: ok 42255
194: ok 42256
194: ok 42257
194: ok 42258
194: ok 42259
194: ok 42260
194: ok 42261
194: ok 42262
194: ok 42263
194: ok 42264
194: ok 42265
194: ok 42266
194: ok 42267
194: ok 42268
194: ok 42269
194: ok 42270
194: ok 42271
194: ok 42272
194: ok 42273
194: ok 42274
194: ok 42275
194: ok 42276
194: ok 42277
194: ok 42278
194: ok 42279
194: ok 42280
194: ok 42281
194: ok 42282
194: ok 42283
194: ok 42284
194: ok 42285
194: ok 42286
194: ok 42287
194: ok 42288
194: ok 42289
194: ok 42290
194: ok 42291
194: ok 42292
194: ok 42293
194: ok 42294
194: ok 42295
194: ok 42296
194: ok 42297
194: ok 42298
194: ok 42299
194: ok 42300
194: ok 42301
194: ok 42302
194: ok 42303
194: ok 42304
194: ok 42305
194: ok 42306
194: ok 42307
194: ok 42308
194: ok 42309
194: ok 42310
194: ok 42311
194: ok 42312
194: ok 42313
194: ok 42314
194: ok 42315
194: ok 42316
194: ok 42317
194: ok 42318
194: ok 42319
194: ok 42320
194: ok 42321
194: ok 42322
194: ok 42323
194: ok 42324
194: ok 42325
194: ok 42326
194: ok 42327
194: ok 42328
194: ok 42329
194: ok 42330
194: ok 42331
194: ok 42332
194: ok 42333
194: ok 42334
194: ok 42335
194: ok 42336
194: ok 42337
194: ok 42338
194: ok 42339
194: ok 42340
194: ok 42341
194: ok 42342
194: ok 42343
194: ok 42344
194: ok 42345
194: ok 42346
194: ok 42347
194: ok 42348
194: ok 42349
194: ok 42350
194: ok 42351
194: ok 42352
194: ok 42353
194: ok 42354
194: ok 42355
194: ok 42356
194: ok 42357
194: ok 42358
194: ok 42359
194: ok 42360
194: ok 42361
194: ok 42362
194: ok 42363
194: ok 42364
194: ok 42365
194: ok 42366
194: ok 42367
194: ok 42368
194: ok 42369
194: ok 42370
194: ok 42371
194: ok 42372
194: ok 42373
194: ok 42374
194: ok 42375
194: ok 42376
194: ok 42377
194: ok 42378
194: ok 42379
194: ok 42380
194: ok 42381
194: ok 42382
194: ok 42383
194: ok 42384
194: ok 42385
194: ok 42386
194: ok 42387
194: ok 42388
194: ok 42389
194: ok 42390
194: ok 42391
194: ok 42392
194: ok 42393
194: ok 42394
194: ok 42395
194: ok 42396
194: ok 42397
194: ok 42398
194: ok 42399
194: ok 42400
194: ok 42401
194: ok 42402
194: ok 42403
194: ok 42404
194: ok 42405
194: ok 42406
194: ok 42407
194: ok 42408
194: ok 42409
194: ok 42410
194: ok 42411
194: ok 42412
194: ok 42413
194: ok 42414
194: ok 42415
194: ok 42416
194: ok 42417
194: ok 42418
194: ok 42419
194: ok 42420
194: ok 42421
194: ok 42422
194: ok 42423
194: ok 42424
194: ok 42425
194: ok 42426
194: ok 42427
194: ok 42428
194: ok 42429
194: ok 42430
194: ok 42431
194: ok 42432
194: ok 42433
194: ok 42434
194: ok 42435
194: ok 42436
194: ok 42437
194: ok 42438
194: ok 42439
194: ok 42440
194: ok 42441
194: ok 42442
194: ok 42443
194: ok 42444
194: ok 42445
194: ok 42446
194: ok 42447
194: ok 42448
194: ok 42449
194: ok 42450
194: ok 42451
194: ok 42452
194: ok 42453
194: ok 42454
194: ok 42455
194: ok 42456
194: ok 42457
194: ok 42458
194: ok 42459
194: ok 42460
194: ok 42461
194: ok 42462
194: ok 42463
194: ok 42464
194: ok 42465
194: ok 42466
194: ok 42467
194: ok 42468
194: ok 42469
194: ok 42470
194: ok 42471
194: ok 42472
194: ok 42473
194: ok 42474
194: ok 42475
194: ok 42476
194: ok 42477
194: ok 42478
194: ok 42479
194: ok 42480
194: ok 42481
194: ok 42482
194: ok 42483
194: ok 42484
194: ok 42485
194: ok 42486
194: ok 42487
194: ok 42488
194: ok 42489
194: ok 42490
194: ok 42491
194: ok 42492
194: ok 42493
194: ok 42494
194: ok 42495
194: ok 42496
194: ok 42497
194: ok 42498
194: ok 42499
194: ok 42500
194: ok 42501
194: ok 42502
194: ok 42503
194: ok 42504
194: ok 42505
194: ok 42506
194: ok 42507
194: ok 42508
194: ok 42509
194: ok 42510
194: ok 42511
194: ok 42512
194: ok 42513
194: ok 42514
194: ok 42515
194: ok 42516
194: ok 42517
194: ok 42518
194: ok 42519
194: ok 42520
194: ok 42521
194: ok 42522
194: ok 42523
194: ok 42524
194: ok 42525
194: ok 42526
194: ok 42527
194: ok 42528
194: ok 42529
194: ok 42530
194: ok 42531
194: ok 42532
194: ok 42533
194: ok 42534
194: ok 42535
194: ok 42536
194: ok 42537
194: ok 42538
194: ok 42539
194: ok 42540
194: ok 42541
194: ok 42542
194: ok 42543
194: ok 42544
194: ok 42545
194: ok 42546
194: ok 42547
194: ok 42548
194: ok 42549
194: ok 42550
194: ok 42551
194: ok 42552
194: ok 42553
194: ok 42554
194: ok 42555
194: ok 42556
194: ok 42557
194: ok 42558
194: ok 42559
194: ok 42560
194: ok 42561
194: ok 42562
194: ok 42563
194: ok 42564
194: ok 42565
194: ok 42566
194: ok 42567
194: ok 42568
194: ok 42569
194: ok 42570
194: ok 42571
194: ok 42572
194: ok 42573
194: ok 42574
194: ok 42575
194: ok 42576
194: ok 42577
194: ok 42578
194: ok 42579
194: ok 42580
194: ok 42581
194: ok 42582
194: ok 42583
194: ok 42584
194: ok 42585
194: ok 42586
194: ok 42587
194: ok 42588
194: ok 42589
194: ok 42590
194: ok 42591
194: ok 42592
194: ok 42593
194: ok 42594
194: ok 42595
194: ok 42596
194: ok 42597
194: ok 42598
194: ok 42599
194: ok 42600
194: ok 42601
194: ok 42602
194: ok 42603
194: ok 42604
194: ok 42605
194: ok 42606
194: ok 42607
194: ok 42608
194: ok 42609
194: ok 42610
194: ok 42611
194: ok 42612
194: ok 42613
194: ok 42614
194: ok 42615
194: ok 42616
194: ok 42617
194: ok 42618
194: ok 42619
194: ok 42620
194: ok 42621
194: ok 42622
194: ok 42623
194: ok 42624
194: ok 42625
194: ok 42626
194: ok 42627
194: ok 42628
194: ok 42629
194: ok 42630
194: ok 42631
194: ok 42632
194: ok 42633
194: ok 42634
194: ok 42635
194: ok 42636
194: ok 42637
194: ok 42638
194: ok 42639
194: ok 42640
194: ok 42641
194: ok 42642
194: ok 42643
194: ok 42644
194: ok 42645
194: ok 42646
194: ok 42647
194: ok 42648
194: ok 42649
194: ok 42650
194: ok 42651
194: ok 42652
194: ok 42653
194: ok 42654
194: ok 42655
194: ok 42656
194: ok 42657
194: ok 42658
194: ok 42659
194: ok 42660
194: ok 42661
194: ok 42662
194: ok 42663
194: ok 42664
194: ok 42665
194: ok 42666
194: ok 42667
194: ok 42668
194: ok 42669
194: ok 42670
194: ok 42671
194: ok 42672
194: ok 42673
194: ok 42674
194: ok 42675
194: ok 42676
194: ok 42677
194: ok 42678
194: ok 42679
194: ok 42680
194: ok 42681
194: ok 42682
194: ok 42683
194: ok 42684
194: ok 42685
194: ok 42686
194: ok 42687
194: ok 42688
194: ok 42689
194: ok 42690
194: ok 42691
194: ok 42692
194: ok 42693
194: ok 42694
194: ok 42695
194: ok 42696
194: ok 42697
194: ok 42698
194: ok 42699
194: ok 42700
194: ok 42701
194: ok 42702
194: ok 42703
194: ok 42704
194: ok 42705
194: ok 42706
194: ok 42707
194: ok 42708
194: ok 42709
194: ok 42710
194: ok 42711
194: ok 42712
194: ok 42713
194: ok 42714
194: ok 42715
194: ok 42716
194: ok 42717
194: ok 42718
194: ok 42719
194: ok 42720
194: ok 42721
194: ok 42722
194: ok 42723
194: ok 42724
194: ok 42725
194: ok 42726
194: ok 42727
194: ok 42728
194: ok 42729
194: ok 42730
194: ok 42731
194: ok 42732
194: ok 42733
194: ok 42734
194: ok 42735
194: ok 42736
194: ok 42737
194: ok 42738
194: ok 42739
194: ok 42740
194: ok 42741
194: ok 42742
194: ok 42743
194: ok 42744
194: ok 42745
194: ok 42746
194: ok 42747
194: ok 42748
194: ok 42749
194: ok 42750
194: ok 42751
194: ok 42752
194: ok 42753
194: ok 42754
194: ok 42755
194: ok 42756
194: ok 42757
194: ok 42758
194: ok 42759
194: ok 42760
194: ok 42761
194: ok 42762
194: ok 42763
194: ok 42764
194: ok 42765
194: ok 42766
194: ok 42767
194: ok 42768
194: ok 42769
194: ok 42770
194: ok 42771
194: ok 42772
194: ok 42773
194: ok 42774
194: ok 42775
194: ok 42776
194: ok 42777
194: ok 42778
194: ok 42779
194: ok 42780
194: ok 42781
194: ok 42782
194: ok 42783
194: ok 42784
194: ok 42785
194: ok 42786
194: ok 42787
194: ok 42788
194: ok 42789
194: ok 42790
194: ok 42791
194: ok 42792
194: ok 42793
194: ok 42794
194: ok 42795
194: ok 42796
194: ok 42797
194: ok 42798
194: ok 42799
194: ok 42800
194: ok 42801
194: ok 42802
194: ok 42803
194: ok 42804
194: ok 42805
194: ok 42806
194: ok 42807
194: ok 42808
194: ok 42809
194: ok 42810
194: ok 42811
194: ok 42812
194: ok 42813
194: ok 42814
194: ok 42815
194: ok 42816
194: ok 42817
194: ok 42818
194: ok 42819
194: ok 42820
194: ok 42821
194: ok 42822
194: ok 42823
194: ok 42824
194: ok 42825
194: ok 42826
194: ok 42827
194: ok 42828
194: ok 42829
194: ok 42830
194: ok 42831
194: ok 42832
194: ok 42833
194: ok 42834
194: ok 42835
194: ok 42836
194: ok 42837
194: ok 42838
194: ok 42839
194: ok 42840
194: ok 42841
194: ok 42842
194: ok 42843
194: ok 42844
194: ok 42845
194: ok 42846
194: ok 42847
194: ok 42848
194: ok 42849
194: ok 42850
194: ok 42851
194: ok 42852
194: ok 42853
194: ok 42854
194: ok 42855
194: ok 42856
194: ok 42857
194: ok 42858
194: ok 42859
194: ok 42860
194: ok 42861
194: ok 42862
194: ok 42863
194: ok 42864
194: ok 42865
194: ok 42866
194: ok 42867
194: ok 42868
194: ok 42869
194: ok 42870
194: ok 42871
194: ok 42872
194: ok 42873
194: ok 42874
194: ok 42875
194: ok 42876
194: ok 42877
194: ok 42878
194: ok 42879
194: ok 42880
194: ok 42881
194: ok 42882
194: ok 42883
194: ok 42884
194: ok 42885
194: ok 42886
194: ok 42887
194: ok 42888
194: ok 42889
194: ok 42890
194: ok 42891
194: ok 42892
194: ok 42893
194: ok 42894
194: ok 42895
194: ok 42896
194: ok 42897
194: ok 42898
194: ok 42899
194: ok 42900
194: ok 42901
194: ok 42902
194: ok 42903
194: ok 42904
194: ok 42905
194: ok 42906
194: ok 42907
194: ok 42908
194: ok 42909
194: ok 42910
194: ok 42911
194: ok 42912
194: ok 42913
194: ok 42914
194: ok 42915
194: ok 42916
194: ok 42917
194: ok 42918
194: ok 42919
194: ok 42920
194: ok 42921
194: ok 42922
194: ok 42923
194: ok 42924
194: ok 42925
194: ok 42926
194: ok 42927
194: ok 42928
194: ok 42929
194: ok 42930
194: ok 42931
194: ok 42932
194: ok 42933
194: ok 42934
194: ok 42935
194: ok 42936
194: ok 42937
194: ok 42938
194: ok 42939
194: ok 42940
194: ok 42941
194: ok 42942
194: ok 42943
194: ok 42944
194: ok 42945
194: ok 42946
194: ok 42947
194: ok 42948
194: ok 42949
194: ok 42950
194: ok 42951
194: ok 42952
194: ok 42953
194: ok 42954
194: ok 42955
194: ok 42956
194: ok 42957
194: ok 42958
194: ok 42959
194: ok 42960
194: ok 42961
194: ok 42962
194: ok 42963
194: ok 42964
194: ok 42965
194: ok 42966
194: ok 42967
194: ok 42968
194: ok 42969
194: ok 42970
194: ok 42971
194: ok 42972
194: ok 42973
194: ok 42974
194: ok 42975
194: ok 42976
194: ok 42977
194: ok 42978
194: ok 42979
194: ok 42980
194: ok 42981
194: ok 42982
194: ok 42983
194: ok 42984
194: ok 42985
194: ok 42986
194: ok 42987
194: ok 42988
194: ok 42989
194: ok 42990
194: ok 42991
194: ok 42992
194: ok 42993
194: ok 42994
194: ok 42995
194: ok 42996
194: ok 42997
194: ok 42998
194: ok 42999
194: ok 43000
194: ok 43001
194: ok 43002
194: ok 43003
194: ok 43004
194: ok 43005
194: ok 43006
194: ok 43007
194: ok 43008
194: ok 43009
194: ok 43010
194: ok 43011
194: ok 43012
194: ok 43013
194: ok 43014
194: ok 43015
194: ok 43016
194: ok 43017
194: ok 43018
194: ok 43019
194: ok 43020
194: ok 43021
194: ok 43022
194: ok 43023
194: ok 43024
194: ok 43025
194: ok 43026
194: ok 43027
194: ok 43028
194: ok 43029
194: ok 43030
194: ok 43031
194: ok 43032
194: ok 43033
194: ok 43034
194: ok 43035
194: ok 43036
194: ok 43037
194: ok 43038
194: ok 43039
194: ok 43040
194: ok 43041
194: ok 43042
194: ok 43043
194: ok 43044
194: ok 43045
194: ok 43046
194: ok 43047
194: ok 43048
194: ok 43049
194: ok 43050
194: ok 43051
194: ok 43052
194: ok 43053
194: ok 43054
194: ok 43055
194: ok 43056
194: ok 43057
194: ok 43058
194: ok 43059
194: ok 43060
194: ok 43061
194: ok 43062
194: ok 43063
194: ok 43064
194: ok 43065
194: ok 43066
194: ok 43067
194: ok 43068
194: ok 43069
194: ok 43070
194: ok 43071
194: ok 43072
194: ok 43073
194: ok 43074
194: ok 43075
194: ok 43076
194: ok 43077
194: ok 43078
194: ok 43079
194: ok 43080
194: ok 43081
194: ok 43082
194: ok 43083
194: ok 43084
194: ok 43085
194: ok 43086
194: ok 43087
194: ok 43088
194: ok 43089
194: ok 43090
194: ok 43091
194: ok 43092
194: ok 43093
194: ok 43094
194: ok 43095
194: ok 43096
194: ok 43097
194: ok 43098
194: ok 43099
194: ok 43100
194: ok 43101
194: ok 43102
194: ok 43103
194: ok 43104
194: ok 43105
194: ok 43106
194: ok 43107
194: ok 43108
194: ok 43109
194: ok 43110
194: ok 43111
194: ok 43112
194: ok 43113
194: ok 43114
194: ok 43115
194: ok 43116
194: ok 43117
194: ok 43118
194: ok 43119
194: ok 43120
194: ok 43121
194: ok 43122
194: ok 43123
194: ok 43124
194: ok 43125
194: ok 43126
194: ok 43127
194: ok 43128
194: ok 43129
194: ok 43130
194: ok 43131
194: ok 43132
194: ok 43133
194: ok 43134
194: ok 43135
194: ok 43136
194: ok 43137
194: ok 43138
194: ok 43139
194: ok 43140
194: ok 43141
194: ok 43142
194: ok 43143
194: ok 43144
194: ok 43145
194: ok 43146
194: ok 43147
194: ok 43148
194: ok 43149
194: ok 43150
194: ok 43151
194: ok 43152
194: ok 43153
194: ok 43154
194: ok 43155
194: ok 43156
194: ok 43157
194: ok 43158
194: ok 43159
194: ok 43160
194: ok 43161
194: ok 43162
194: ok 43163
194: ok 43164
194: ok 43165
194: ok 43166
194: ok 43167
194: ok 43168
194: ok 43169
194: ok 43170
194: ok 43171
194: ok 43172
194: ok 43173
194: ok 43174
194: ok 43175
194: ok 43176
194: ok 43177
194: ok 43178
194: ok 43179
194: ok 43180
194: ok 43181
194: ok 43182
194: ok 43183
194: ok 43184
194: ok 43185
194: ok 43186
194: ok 43187
194: ok 43188
194: ok 43189
194: ok 43190
194: ok 43191
194: ok 43192
194: ok 43193
194: ok 43194
194: ok 43195
194: ok 43196
194: ok 43197
194: ok 43198
194: ok 43199
194: ok 43200
194: ok 43201
194: ok 43202
194: ok 43203
194: ok 43204
194: ok 43205
194: ok 43206
194: ok 43207
194: ok 43208
194: ok 43209
194: ok 43210
194: ok 43211
194: ok 43212
194: ok 43213
194: ok 43214
194: ok 43215
194: ok 43216
194: ok 43217
194: ok 43218
194: ok 43219
194: ok 43220
194: ok 43221
194: ok 43222
194: ok 43223
194: ok 43224
194: ok 43225
194: ok 43226
194: ok 43227
194: ok 43228
194: ok 43229
194: ok 43230
194: ok 43231
194: ok 43232
194: ok 43233
194: ok 43234
194: ok 43235
194: ok 43236
194: ok 43237
194: ok 43238
194: ok 43239
194: ok 43240
194: ok 43241
194: ok 43242
194: ok 43243
194: ok 43244
194: ok 43245
194: ok 43246
194: ok 43247
194: ok 43248
194: ok 43249
194: ok 43250
194: ok 43251
194: ok 43252
194: ok 43253
194: ok 43254
194: ok 43255
194: ok 43256
194: ok 43257
194: ok 43258
194: ok 43259
194: ok 43260
194: ok 43261
194: ok 43262
194: ok 43263
194: ok 43264
194: ok 43265
194: ok 43266
194: ok 43267
194: ok 43268
194: ok 43269
194: ok 43270
194: ok 43271
194: ok 43272
194: ok 43273
194: ok 43274
194: ok 43275
194: ok 43276
194: ok 43277
194: ok 43278
194: ok 43279
194: ok 43280
194: ok 43281
194: ok 43282
194: ok 43283
194: ok 43284
194: ok 43285
194: ok 43286
194: ok 43287
194: ok 43288
194: ok 43289
194: ok 43290
194: ok 43291
194: ok 43292
194: ok 43293
194: ok 43294
194: ok 43295
194: ok 43296
194: ok 43297
194: ok 43298
194: ok 43299
194: ok 43300
194: ok 43301
194: ok 43302
194: ok 43303
194: ok 43304
194: ok 43305
194: ok 43306
194: ok 43307
194: ok 43308
194: ok 43309
194: ok 43310
194: ok 43311
194: ok 43312
194: ok 43313
194: ok 43314
194: ok 43315
194: ok 43316
194: ok 43317
194: ok 43318
194: ok 43319
194: ok 43320
194: ok 43321
194: ok 43322
194: ok 43323
194: ok 43324
194: ok 43325
194: ok 43326
194: ok 43327
194: ok 43328
194: ok 43329
194: ok 43330
194: ok 43331
194: ok 43332
194: ok 43333
194: ok 43334
194: ok 43335
194: ok 43336
194: ok 43337
194: ok 43338
194: ok 43339
194: ok 43340
194: ok 43341
194: ok 43342
194: ok 43343
194: ok 43344
194: ok 43345
194: ok 43346
194: ok 43347
194: ok 43348
194: ok 43349
194: ok 43350
194: ok 43351
194: ok 43352
194: ok 43353
194: ok 43354
194: ok 43355
194: ok 43356
194: ok 43357
194: ok 43358
194: ok 43359
194: ok 43360
194: ok 43361
194: ok 43362
194: ok 43363
194: ok 43364
194: ok 43365
194: ok 43366
194: ok 43367
194: ok 43368
194: ok 43369
194: ok 43370
194: ok 43371
194: ok 43372
194: ok 43373
194: ok 43374
194: ok 43375
194: ok 43376
194: ok 43377
194: ok 43378
194: ok 43379
194: ok 43380
194: ok 43381
194: ok 43382
194: ok 43383
194: ok 43384
194: ok 43385
194: ok 43386
194: ok 43387
194: ok 43388
194: ok 43389
194: ok 43390
194: ok 43391
194: ok 43392
194: ok 43393
194: ok 43394
194: ok 43395
194: ok 43396
194: ok 43397
194: ok 43398
194: ok 43399
194: ok 43400
194: ok 43401
194: ok 43402
194: ok 43403
194: ok 43404
194: ok 43405
194: ok 43406
194: ok 43407
194: ok 43408
194: ok 43409
194: ok 43410
194: ok 43411
194: ok 43412
194: ok 43413
194: ok 43414
194: ok 43415
194: ok 43416
194: ok 43417
194: ok 43418
194: ok 43419
194: ok 43420
194: ok 43421
194: ok 43422
194: ok 43423
194: ok 43424
194: ok 43425
194: ok 43426
194: ok 43427
194: ok 43428
194: ok 43429
194: ok 43430
194: ok 43431
194: ok 43432
194: ok 43433
194: ok 43434
194: ok 43435
194: ok 43436
194: ok 43437
194: ok 43438
194: ok 43439
194: ok 43440
194: ok 43441
194: ok 43442
194: ok 43443
194: ok 43444
194: ok 43445
194: ok 43446
194: ok 43447
194: ok 43448
194: ok 43449
194: ok 43450
194: ok 43451
194: ok 43452
194: ok 43453
194: ok 43454
194: ok 43455
194: ok 43456
194: ok 43457
194: ok 43458
194: ok 43459
194: ok 43460
194: ok 43461
194: ok 43462
194: ok 43463
194: ok 43464
194: ok 43465
194: ok 43466
194: ok 43467
194: ok 43468
194: ok 43469
194: ok 43470
194: ok 43471
194: ok 43472
194: ok 43473
194: ok 43474
194: ok 43475
194: ok 43476
194: ok 43477
194: ok 43478
194: ok 43479
194: ok 43480
194: ok 43481
194: ok 43482
194: ok 43483
194: ok 43484
194: ok 43485
194: ok 43486
194: ok 43487
194: ok 43488
194: ok 43489
194: ok 43490
194: ok 43491
194: ok 43492
194: ok 43493
194: ok 43494
194: ok 43495
194: ok 43496
194: ok 43497
194: ok 43498
194: ok 43499
194: ok 43500
194: ok 43501
194: ok 43502
194: ok 43503
194: ok 43504
194: ok 43505
194: ok 43506
194: ok 43507
194: ok 43508
194: ok 43509
194: ok 43510
194: ok 43511
194: ok 43512
194: ok 43513
194: ok 43514
194: ok 43515
194: ok 43516
194: ok 43517
194: ok 43518
194: ok 43519
194: ok 43520
194: ok 43521
194: ok 43522
194: ok 43523
194: ok 43524
194: ok 43525
194: ok 43526
194: ok 43527
194: ok 43528
194: ok 43529
194: ok 43530
194: ok 43531
194: ok 43532
194: ok 43533
194: ok 43534
194: ok 43535
194: ok 43536
194: ok 43537
194: ok 43538
194: ok 43539
194: ok 43540
194: ok 43541
194: ok 43542
194: ok 43543
194: ok 43544
194: ok 43545
194: ok 43546
194: ok 43547
194: ok 43548
194: ok 43549
194: ok 43550
194: ok 43551
194: ok 43552
194: ok 43553
194: ok 43554
194: ok 43555
194: ok 43556
194: ok 43557
194: ok 43558
194: ok 43559
194: ok 43560
194: ok 43561
194: ok 43562
194: ok 43563
194: ok 43564
194: ok 43565
194: ok 43566
194: ok 43567
194: ok 43568
194: ok 43569
194: ok 43570
194: ok 43571
194: ok 43572
194: ok 43573
194: ok 43574
194: ok 43575
194: ok 43576
194: ok 43577
194: ok 43578
194: ok 43579
194: ok 43580
194: ok 43581
194: ok 43582
194: ok 43583
194: ok 43584
194: ok 43585
194: ok 43586
194: ok 43587
194: ok 43588
194: ok 43589
194: ok 43590
194: ok 43591
194: ok 43592
194: ok 43593
194: ok 43594
194: ok 43595
194: ok 43596
194: ok 43597
194: ok 43598
194: ok 43599
194: ok 43600
194: ok 43601
194: ok 43602
194: ok 43603
194: ok 43604
194: ok 43605
194: ok 43606
194: ok 43607
194: ok 43608
194: ok 43609
194: ok 43610
194: ok 43611
194: ok 43612
194: ok 43613
194: ok 43614
194: ok 43615
194: ok 43616
194: ok 43617
194: ok 43618
194: ok 43619
194: ok 43620
194: ok 43621
194: ok 43622
194: ok 43623
194: ok 43624
194: ok 43625
194: ok 43626
194: ok 43627
194: ok 43628
194: ok 43629
194: ok 43630
194: ok 43631
194: ok 43632
194: ok 43633
194: ok 43634
194: ok 43635
194: ok 43636
194: ok 43637
194: ok 43638
194: ok 43639
194: ok 43640
194: ok 43641
194: ok 43642
194: ok 43643
194: ok 43644
194: ok 43645
194: ok 43646
194: ok 43647
194: ok 43648
194: ok 43649
194: ok 43650
194: ok 43651
194: ok 43652
194: ok 43653
194: ok 43654
194: ok 43655
194: ok 43656
194: ok 43657
194: ok 43658
194: ok 43659
194: ok 43660
194: ok 43661
194: ok 43662
194: ok 43663
194: ok 43664
194: ok 43665
194: ok 43666
194: ok 43667
194: ok 43668
194: ok 43669
194: ok 43670
194: ok 43671
194: ok 43672
194: ok 43673
194: ok 43674
194: ok 43675
194: ok 43676
194: ok 43677
194: ok 43678
194: ok 43679
194: ok 43680
194: ok 43681
194: ok 43682
194: ok 43683
194: ok 43684
194: ok 43685
194: ok 43686
194: ok 43687
194: ok 43688
194: ok 43689
194: ok 43690
194: ok 43691
194: ok 43692
194: ok 43693
194: ok 43694
194: ok 43695
194: ok 43696
194: ok 43697
194: ok 43698
194: ok 43699
194: ok 43700
194: ok 43701
194: ok 43702
194: ok 43703
194: ok 43704
194: ok 43705
194: ok 43706
194: ok 43707
194: ok 43708
194: ok 43709
194: ok 43710
194: ok 43711
194: ok 43712
194: ok 43713
194: ok 43714
194: ok 43715
194: ok 43716
194: ok 43717
194: ok 43718
194: ok 43719
194: ok 43720
194: ok 43721
194: ok 43722
194: ok 43723
194: ok 43724
194: ok 43725
194: ok 43726
194: ok 43727
194: ok 43728
194: ok 43729
194: ok 43730
194: ok 43731
194: ok 43732
194: ok 43733
194: ok 43734
194: ok 43735
194: ok 43736
194: ok 43737
194: ok 43738
194: ok 43739
194: ok 43740
194: ok 43741
194: ok 43742
194: ok 43743
194: ok 43744
194: ok 43745
194: ok 43746
194: ok 43747
194: ok 43748
194: ok 43749
194: ok 43750
194: ok 43751
194: ok 43752
194: ok 43753
194: ok 43754
194: ok 43755
194: ok 43756
194: ok 43757
194: ok 43758
194: ok 43759
194: ok 43760
194: ok 43761
194: ok 43762
194: ok 43763
194: ok 43764
194: ok 43765
194: ok 43766
194: ok 43767
194: ok 43768
194: ok 43769
194: ok 43770
194: ok 43771
194: ok 43772
194: ok 43773
194: ok 43774
194: ok 43775
194: ok 43776
194: ok 43777
194: ok 43778
194: ok 43779
194: ok 43780
194: ok 43781
194: ok 43782
194: ok 43783
194: ok 43784
194: ok 43785
194: ok 43786
194: ok 43787
194: ok 43788
194: ok 43789
194: ok 43790
194: ok 43791
194: ok 43792
194: ok 43793
194: ok 43794
194: ok 43795
194: ok 43796
194: ok 43797
194: ok 43798
194: ok 43799
194: ok 43800
194: ok 43801
194: ok 43802
194: ok 43803
194: ok 43804
194: ok 43805
194: ok 43806
194: ok 43807
194: ok 43808
194: ok 43809
194: ok 43810
194: ok 43811
194: ok 43812
194: ok 43813
194: ok 43814
194: ok 43815
194: ok 43816
194: ok 43817
194: ok 43818
194: ok 43819
194: ok 43820
194: ok 43821
194: ok 43822
194: ok 43823
194: ok 43824
194: ok 43825
194: ok 43826
194: ok 43827
194: ok 43828
194: ok 43829
194: ok 43830
194: ok 43831
194: ok 43832
194: ok 43833
194: ok 43834
194: ok 43835
194: ok 43836
194: ok 43837
194: ok 43838
194: ok 43839
194: ok 43840
194: ok 43841
194: ok 43842
194: ok 43843
194: ok 43844
194: ok 43845
194: ok 43846
194: ok 43847
194: ok 43848
194: ok 43849
194: ok 43850
194: ok 43851
194: ok 43852
194: ok 43853
194: ok 43854
194: ok 43855
194: ok 43856
194: ok 43857
194: ok 43858
194: ok 43859
194: ok 43860
194: ok 43861
194: ok 43862
194: ok 43863
194: ok 43864
194: ok 43865
194: ok 43866
194: ok 43867
194: ok 43868
194: ok 43869
194: ok 43870
194: ok 43871
194: ok 43872
194: ok 43873
194: ok 43874
194: ok 43875
194: ok 43876
194: ok 43877
194: ok 43878
194: ok 43879
194: ok 43880
194: ok 43881
194: ok 43882
194: ok 43883
194: ok 43884
194: ok 43885
194: ok 43886
194: ok 43887
194: ok 43888
194: ok 43889
194: ok 43890
194: ok 43891
194: ok 43892
194: ok 43893
194: ok 43894
194: ok 43895
194: ok 43896
194: ok 43897
194: ok 43898
194: ok 43899
194: ok 43900
194: ok 43901
194: ok 43902
194: ok 43903
194: ok 43904
194: ok 43905
194: ok 43906
194: ok 43907
194: ok 43908
194: ok 43909
194: ok 43910
194: ok 43911
194: ok 43912
194: ok 43913
194: ok 43914
194: ok 43915
194: ok 43916
194: ok 43917
194: ok 43918
194: ok 43919
194: ok 43920
194: ok 43921
194: ok 43922
194: ok 43923
194: ok 43924
194: ok 43925
194: ok 43926
194: ok 43927
194: ok 43928
194: ok 43929
194: ok 43930
194: ok 43931
194: ok 43932
194: ok 43933
194: ok 43934
194: ok 43935
194: ok 43936
194: ok 43937
194: ok 43938
194: ok 43939
194: ok 43940
194: ok 43941
194: ok 43942
194: ok 43943
194: ok 43944
194: ok 43945
194: ok 43946
194: ok 43947
194: ok 43948
194: ok 43949
194: ok 43950
194: ok 43951
194: ok 43952
194: ok 43953
194: ok 43954
194: ok 43955
194: ok 43956
194: ok 43957
194: ok 43958
194: ok 43959
194: ok 43960
194: ok 43961
194: ok 43962
194: ok 43963
194: ok 43964
194: ok 43965
194: ok 43966
194: ok 43967
194: ok 43968
194: ok 43969
194: ok 43970
194: ok 43971
194: ok 43972
194: ok 43973
194: ok 43974
194: ok 43975
194: ok 43976
194: ok 43977
194: ok 43978
194: ok 43979
194: ok 43980
194: ok 43981
194: ok 43982
194: ok 43983
194: ok 43984
194: ok 43985
194: ok 43986
194: ok 43987
194: ok 43988
194: ok 43989
194: ok 43990
194: ok 43991
194: ok 43992
194: ok 43993
194: ok 43994
194: ok 43995
194: ok 43996
194: ok 43997
194: ok 43998
194: ok 43999
194: ok 44000
194: ok 44001
194: ok 44002
194: ok 44003
194: ok 44004
194: ok 44005
194: ok 44006
194: ok 44007
194: ok 44008
194: ok 44009
194: ok 44010
194: ok 44011
194: ok 44012
194: ok 44013
194: ok 44014
194: ok 44015
194: ok 44016
194: ok 44017
194: ok 44018
194: ok 44019
194: ok 44020
194: ok 44021
194: ok 44022
194: ok 44023
194: ok 44024
194: ok 44025
194: ok 44026
194: ok 44027
194: ok 44028
194: ok 44029
194: ok 44030
194: ok 44031
194: ok 44032
194: ok 44033
194: ok 44034
194: ok 44035
194: ok 44036
194: ok 44037
194: ok 44038
194: ok 44039
194: ok 44040
194: ok 44041
194: ok 44042
194: ok 44043
194: ok 44044
194: ok 44045
194: ok 44046
194: ok 44047
194: ok 44048
194: ok 44049
194: ok 44050
194: ok 44051
194: ok 44052
194: ok 44053
194: ok 44054
194: ok 44055
194: ok 44056
194: ok 44057
194: ok 44058
194: ok 44059
194: ok 44060
194: ok 44061
194: ok 44062
194: ok 44063
194: ok 44064
194: ok 44065
194: ok 44066
194: ok 44067
194: ok 44068
194: ok 44069
194: ok 44070
194: ok 44071
194: ok 44072
194: ok 44073
194: ok 44074
194: ok 44075
194: ok 44076
194: ok 44077
194: ok 44078
194: ok 44079
194: ok 44080
194: ok 44081
194: ok 44082
194: ok 44083
194: ok 44084
194: ok 44085
194: ok 44086
194: ok 44087
194: ok 44088
194: ok 44089
194: ok 44090
194: ok 44091
194: ok 44092
194: ok 44093
194: ok 44094
194: ok 44095
194: ok 44096
194: ok 44097
194: ok 44098
194: ok 44099
194: ok 44100
194: ok 44101
194: ok 44102
194: ok 44103
194: ok 44104
194: ok 44105
194: ok 44106
194: ok 44107
194: ok 44108
194: ok 44109
194: ok 44110
194: ok 44111
194: ok 44112
194: ok 44113
194: ok 44114
194: ok 44115
194: ok 44116
194: ok 44117
194: ok 44118
194: ok 44119
194: ok 44120
194: ok 44121
194: ok 44122
194: ok 44123
194: ok 44124
194: ok 44125
194: ok 44126
194: ok 44127
194: ok 44128
194: ok 44129
194: ok 44130
194: ok 44131
194: ok 44132
194: ok 44133
194: ok 44134
194: ok 44135
194: ok 44136
194: ok 44137
194: ok 44138
194: ok 44139
194: ok 44140
194: ok 44141
194: ok 44142
194: ok 44143
194: ok 44144
194: ok 44145
194: ok 44146
194: ok 44147
194: ok 44148
194: ok 44149
194: ok 44150
194: ok 44151
194: ok 44152
194: ok 44153
194: ok 44154
194: ok 44155
194: ok 44156
194: ok 44157
194: ok 44158
194: ok 44159
194: ok 44160
194: ok 44161
194: ok 44162
194: ok 44163
194: ok 44164
194: ok 44165
194: ok 44166
194: ok 44167
194: ok 44168
194: ok 44169
194: ok 44170
194: ok 44171
194: ok 44172
194: ok 44173
194: ok 44174
194: ok 44175
194: ok 44176
194: ok 44177
194: ok 44178
194: ok 44179
194: ok 44180
194: ok 44181
194: ok 44182
194: ok 44183
194: ok 44184
194: ok 44185
194: ok 44186
194: ok 44187
194: ok 44188
194: ok 44189
194: ok 44190
194: ok 44191
194: ok 44192
194: ok 44193
194: ok 44194
194: ok 44195
194: ok 44196
194: ok 44197
194: ok 44198
194: ok 44199
194: ok 44200
194: ok 44201
194: ok 44202
194: ok 44203
194: ok 44204
194: ok 44205
194: ok 44206
194: ok 44207
194: ok 44208
194: ok 44209
194: ok 44210
194: ok 44211
194: ok 44212
194: ok 44213
194: ok 44214
194: ok 44215
194: ok 44216
194: ok 44217
194: ok 44218
194: ok 44219
194: ok 44220
194: ok 44221
194: ok 44222
194: ok 44223
194: ok 44224
194: ok 44225
194: ok 44226
194: ok 44227
194: ok 44228
194: ok 44229
194: ok 44230
194: ok 44231
194: ok 44232
194: ok 44233
194: ok 44234
194: ok 44235
194: ok 44236
194: ok 44237
194: ok 44238
194: ok 44239
194: ok 44240
194: ok 44241
194: ok 44242
194: ok 44243
194: ok 44244
194: ok 44245
194: ok 44246
194: ok 44247
194: ok 44248
194: ok 44249
194: ok 44250
194: ok 44251
194: ok 44252
194: ok 44253
194: ok 44254
194: ok 44255
194: ok 44256
194: ok 44257
194: ok 44258
194: ok 44259
194: ok 44260
194: ok 44261
194: ok 44262
194: ok 44263
194: ok 44264
194: ok 44265
194: ok 44266
194: ok 44267
194: ok 44268
194: ok 44269
194: ok 44270
194: ok 44271
194: ok 44272
194: ok 44273
194: ok 44274
194: ok 44275
194: ok 44276
194: ok 44277
194: ok 44278
194: ok 44279
194: ok 44280
194: ok 44281
194: ok 44282
194: ok 44283
194: ok 44284
194: ok 44285
194: ok 44286
194: ok 44287
194: ok 44288
194: ok 44289
194: ok 44290
194: ok 44291
194: ok 44292
194: ok 44293
194: ok 44294
194: ok 44295
194: ok 44296
194: ok 44297
194: ok 44298
194: ok 44299
194: ok 44300
194: ok 44301
194: ok 44302
194: ok 44303
194: ok 44304
194: ok 44305
194: ok 44306
194: ok 44307
194: ok 44308
194: ok 44309
194: ok 44310
194: ok 44311
194: ok 44312
194: ok 44313
194: ok 44314
194: ok 44315
194: ok 44316
194: ok 44317
194: ok 44318
194: ok 44319
194: ok 44320
194: ok 44321
194: ok 44322
194: ok 44323
194: ok 44324
194: ok 44325
194: ok 44326
194: ok 44327
194: ok 44328
194: ok 44329
194: ok 44330
194: ok 44331
194: ok 44332
194: ok 44333
194: ok 44334
194: ok 44335
194: ok 44336
194: ok 44337
194: ok 44338
194: ok 44339
194: ok 44340
194: ok 44341
194: ok 44342
194: ok 44343
194: ok 44344
194: ok 44345
194: ok 44346
194: ok 44347
194: ok 44348
194: ok 44349
194: ok 44350
194: ok 44351
194: ok 44352
194: ok 44353
194: ok 44354
194: ok 44355
194: ok 44356
194: ok 44357
194: ok 44358
194: ok 44359
194: ok 44360
194: ok 44361
194: ok 44362
194: ok 44363
194: ok 44364
194: ok 44365
194: ok 44366
194: ok 44367
194: ok 44368
194: ok 44369
194: ok 44370
194: ok 44371
194: ok 44372
194: ok 44373
194: ok 44374
194: ok 44375
194: ok 44376
194: ok 44377
194: ok 44378
194: ok 44379
194: ok 44380
194: ok 44381
194: ok 44382
194: ok 44383
194: ok 44384
194: ok 44385
194: ok 44386
194: ok 44387
194: ok 44388
194: ok 44389
194: ok 44390
194: ok 44391
194: ok 44392
194: ok 44393
194: ok 44394
194: ok 44395
194: ok 44396
194: ok 44397
194: ok 44398
194: ok 44399
194: ok 44400
194: ok 44401
194: ok 44402
194: ok 44403
194: ok 44404
194: ok 44405
194: ok 44406
194: ok 44407
194: ok 44408
194: ok 44409
194: ok 44410
194: ok 44411
194: ok 44412
194: ok 44413
194: ok 44414
194: ok 44415
194: ok 44416
194: ok 44417
194: ok 44418
194: ok 44419
194: ok 44420
194: ok 44421
194: ok 44422
194: ok 44423
194: ok 44424
194: ok 44425
194: ok 44426
194: ok 44427
194: ok 44428
194: ok 44429
194: ok 44430
194: ok 44431
194: ok 44432
194: ok 44433
194: ok 44434
194: ok 44435
194: ok 44436
194: ok 44437
194: ok 44438
194: ok 44439
194: ok 44440
194: ok 44441
194: ok 44442
194: ok 44443
194: ok 44444
194: ok 44445
194: ok 44446
194: ok 44447
194: ok 44448
194: ok 44449
194: ok 44450
194: ok 44451
194: ok 44452
194: ok 44453
194: ok 44454
194: ok 44455
194: ok 44456
194: ok 44457
194: ok 44458
194: ok 44459
194: ok 44460
194: ok 44461
194: ok 44462
194: ok 44463
194: ok 44464
194: ok 44465
194: ok 44466
194: ok 44467
194: ok 44468
194: ok 44469
194: ok 44470
194: ok 44471
194: ok 44472
194: ok 44473
194: ok 44474
194: ok 44475
194: ok 44476
194: ok 44477
194: ok 44478
194: ok 44479
194: ok 44480
194: ok 44481
194: ok 44482
194: ok 44483
194: ok 44484
194: ok 44485
194: ok 44486
194: ok 44487
194: ok 44488
194: ok 44489
194: ok 44490
194: ok 44491
194: ok 44492
194: ok 44493
194: ok 44494
194: ok 44495
194: ok 44496
194: ok 44497
194: ok 44498
194: ok 44499
194: ok 44500
194: ok 44501
194: ok 44502
194: ok 44503
194: ok 44504
194: ok 44505
194: ok 44506
194: ok 44507
194: ok 44508
194: ok 44509
194: ok 44510
194: ok 44511
194: ok 44512
194: ok 44513
194: ok 44514
194: ok 44515
194: ok 44516
194: ok 44517
194: ok 44518
194: ok 44519
194: ok 44520
194: ok 44521
194: ok 44522
194: ok 44523
194: ok 44524
194: ok 44525
194: ok 44526
194: ok 44527
194: ok 44528
194: ok 44529
194: ok 44530
194: ok 44531
194: ok 44532
194: ok 44533
194: ok 44534
194: ok 44535
194: ok 44536
194: ok 44537
194: ok 44538
194: ok 44539
194: ok 44540
194: ok 44541
194: ok 44542
194: ok 44543
194: ok 44544
194: ok 44545
194: ok 44546
194: ok 44547
194: ok 44548
194: ok 44549
194: ok 44550
194: ok 44551
194: ok 44552
194: ok 44553
194: ok 44554
194: ok 44555
194: ok 44556
194: ok 44557
194: ok 44558
194: ok 44559
194: ok 44560
194: ok 44561
194: ok 44562
194: ok 44563
194: ok 44564
194: ok 44565
194: ok 44566
194: ok 44567
194: ok 44568
194: ok 44569
194: ok 44570
194: ok 44571
194: ok 44572
194: ok 44573
194: ok 44574
194: ok 44575
194: ok 44576
194: ok 44577
194: ok 44578
194: ok 44579
194: ok 44580
194: ok 44581
194: ok 44582
194: ok 44583
194: ok 44584
194: ok 44585
194: ok 44586
194: ok 44587
194: ok 44588
194: ok 44589
194: ok 44590
194: ok 44591
194: ok 44592
194: ok 44593
194: ok 44594
194: ok 44595
194: ok 44596
194: ok 44597
194: ok 44598
194: ok 44599
194: ok 44600
194: ok 44601
194: ok 44602
194: ok 44603
194: ok 44604
194: ok 44605
194: ok 44606
194: ok 44607
194: ok 44608
194: ok 44609
194: ok 44610
194: ok 44611
194: ok 44612
194: ok 44613
194: ok 44614
194: ok 44615
194: ok 44616
194: ok 44617
194: ok 44618
194: ok 44619
194: ok 44620
194: ok 44621
194: ok 44622
194: ok 44623
194: ok 44624
194: ok 44625
194: ok 44626
194: ok 44627
194: ok 44628
194: ok 44629
194: ok 44630
194: ok 44631
194: ok 44632
194: ok 44633
194: ok 44634
194: ok 44635
194: ok 44636
194: ok 44637
194: ok 44638
194: ok 44639
194: ok 44640
194: ok 44641
194: ok 44642
194: ok 44643
194: ok 44644
194: ok 44645
194: ok 44646
194: ok 44647
194: ok 44648
194: ok 44649
194: ok 44650
194: ok 44651
194: ok 44652
194: ok 44653
194: ok 44654
194: ok 44655
194: ok 44656
194: ok 44657
194: ok 44658
194: ok 44659
194: ok 44660
194: ok 44661
194: ok 44662
194: ok 44663
194: ok 44664
194: ok 44665
194: ok 44666
194: ok 44667
194: ok 44668
194: ok 44669
194: ok 44670
194: ok 44671
194: ok 44672
194: ok 44673
194: ok 44674
194: ok 44675
194: ok 44676
194: ok 44677
194: ok 44678
194: ok 44679
194: ok 44680
194: ok 44681
194: ok 44682
194: ok 44683
194: ok 44684
194: ok 44685
194: ok 44686
194: ok 44687
194: ok 44688
194: ok 44689
194: ok 44690
194: ok 44691
194: ok 44692
194: ok 44693
194: ok 44694
194: ok 44695
194: ok 44696
194: ok 44697
194: ok 44698
194: ok 44699
194: ok 44700
194: ok 44701
194: ok 44702
194: ok 44703
194: ok 44704
194: ok 44705
194: ok 44706
194: ok 44707
194: ok 44708
194: ok 44709
194: ok 44710
194: ok 44711
194: ok 44712
194: ok 44713
194: ok 44714
194: ok 44715
194: ok 44716
194: ok 44717
194: ok 44718
194: ok 44719
194: ok 44720
194: ok 44721
194: ok 44722
194: ok 44723
194: ok 44724
194: ok 44725
194: ok 44726
194: ok 44727
194: ok 44728
194: ok 44729
194: ok 44730
194: ok 44731
194: ok 44732
194: ok 44733
194: ok 44734
194: ok 44735
194: ok 44736
194: ok 44737
194: ok 44738
194: ok 44739
194: ok 44740
194: ok 44741
194: ok 44742
194: ok 44743
194: ok 44744
194: ok 44745
194: ok 44746
194: ok 44747
194: ok 44748
194: ok 44749
194: ok 44750
194: ok 44751
194: ok 44752
194: ok 44753
194: ok 44754
194: ok 44755
194: ok 44756
194: ok 44757
194: ok 44758
194: ok 44759
194: ok 44760
194: ok 44761
194: ok 44762
194: ok 44763
194: ok 44764
194: ok 44765
194: ok 44766
194: ok 44767
194: ok 44768
194: ok 44769
194: ok 44770
194: ok 44771
194: ok 44772
194: ok 44773
194: ok 44774
194: ok 44775
194: ok 44776
194: ok 44777
194: ok 44778
194: ok 44779
194: ok 44780
194: ok 44781
194: ok 44782
194: ok 44783
194: ok 44784
194: ok 44785
194: ok 44786
194: ok 44787
194: ok 44788
194: ok 44789
194: ok 44790
194: ok 44791
194: ok 44792
194: ok 44793
194: ok 44794
194: ok 44795
194: ok 44796
194: ok 44797
194: ok 44798
194: ok 44799
194: ok 44800
194: ok 44801
194: ok 44802
194: ok 44803
194: ok 44804
194: ok 44805
194: ok 44806
194: ok 44807
194: ok 44808
194: ok 44809
194: ok 44810
194: ok 44811
194: ok 44812
194: ok 44813
194: ok 44814
194: ok 44815
194: ok 44816
194: ok 44817
194: ok 44818
194: ok 44819
194: ok 44820
194: ok 44821
194: ok 44822
194: ok 44823
194: ok 44824
194: ok 44825
194: ok 44826
194: ok 44827
194: ok 44828
194: ok 44829
194: ok 44830
194: ok 44831
194: ok 44832
194: ok 44833
194: ok 44834
194: ok 44835
194: ok 44836
194: ok 44837
194: ok 44838
194: ok 44839
194: ok 44840
194: ok 44841
194: ok 44842
194: ok 44843
194: ok 44844
194: ok 44845
194: ok 44846
194: ok 44847
194: ok 44848
194: ok 44849
194: ok 44850
194: ok 44851
194: ok 44852
194: ok 44853
194: ok 44854
194: ok 44855
194: ok 44856
194: ok 44857
194: ok 44858
194: ok 44859
194: ok 44860
194: ok 44861
194: ok 44862
194: ok 44863
194: ok 44864
194: ok 44865
194: ok 44866
194: ok 44867
194: ok 44868
194: ok 44869
194: ok 44870
194: ok 44871
194: ok 44872
194: ok 44873
194: ok 44874
194: ok 44875
194: ok 44876
194: ok 44877
194: ok 44878
194: ok 44879
194: ok 44880
194: ok 44881
194: ok 44882
194: ok 44883
194: ok 44884
194: ok 44885
194: ok 44886
194: ok 44887
194: ok 44888
194: ok 44889
194: ok 44890
194: ok 44891
194: ok 44892
194: ok 44893
194: ok 44894
194: ok 44895
194: ok 44896
194: ok 44897
194: ok 44898
194: ok 44899
194: ok 44900
194: ok 44901
194: ok 44902
194: ok 44903
194: ok 44904
194: ok 44905
194: ok 44906
194: ok 44907
194: ok 44908
194: ok 44909
194: ok 44910
194: ok 44911
194: ok 44912
194: ok 44913
194: ok 44914
194: ok 44915
194: ok 44916
194: ok 44917
194: ok 44918
194: ok 44919
194: ok 44920
194: ok 44921
194: ok 44922
194: ok 44923
194: ok 44924
194: ok 44925
194: ok 44926
194: ok 44927
194: ok 44928
194: ok 44929
194: ok 44930
194: ok 44931
194: ok 44932
194: ok 44933
194: ok 44934
194: ok 44935
194: ok 44936
194: ok 44937
194: ok 44938
194: ok 44939
194: ok 44940
194: ok 44941
194: ok 44942
194: ok 44943
194: ok 44944
194: ok 44945
194: ok 44946
194: ok 44947
194: ok 44948
194: ok 44949
194: ok 44950
194: ok 44951
194: ok 44952
194: ok 44953
194: ok 44954
194: ok 44955
194: ok 44956
194: ok 44957
194: ok 44958
194: ok 44959
194: ok 44960
194: ok 44961
194: ok 44962
194: ok 44963
194: ok 44964
194: ok 44965
194: ok 44966
194: ok 44967
194: ok 44968
194: ok 44969
194: ok 44970
194: ok 44971
194: ok 44972
194: ok 44973
194: ok 44974
194: ok 44975
194: ok 44976
194: ok 44977
194: ok 44978
194: ok 44979
194: ok 44980
194: ok 44981
194: ok 44982
194: ok 44983
194: ok 44984
194: ok 44985
194: ok 44986
194: ok 44987
194: ok 44988
194: ok 44989
194: ok 44990
194: ok 44991
194: ok 44992
194: ok 44993
194: ok 44994
194: ok 44995
194: ok 44996
194: ok 44997
194: ok 44998
194: ok 44999
194: ok 45000
194: ok 45001
194: ok 45002
194: ok 45003
194: ok 45004
194: ok 45005
194: ok 45006
194: ok 45007
194: ok 45008
194: ok 45009
194: ok 45010
194: ok 45011
194: ok 45012
194: ok 45013
194: ok 45014
194: ok 45015
194: ok 45016
194: ok 45017
194: ok 45018
194: ok 45019
194: ok 45020
194: ok 45021
194: ok 45022
194: ok 45023
194: ok 45024
194: ok 45025
194: ok 45026
194: ok 45027
194: ok 45028
194: ok 45029
194: ok 45030
194: ok 45031
194: ok 45032
194: ok 45033
194: ok 45034
194: ok 45035
194: ok 45036
194: ok 45037
194: ok 45038
194: ok 45039
194: ok 45040
194: ok 45041
194: ok 45042
194: ok 45043
194: ok 45044
194: ok 45045
194: ok 45046
194: ok 45047
194: ok 45048
194: ok 45049
194: ok 45050
194: ok 45051
194: ok 45052
194: ok 45053
194: ok 45054
194: ok 45055
194: ok 45056
194: ok 45057
194: ok 45058
194: ok 45059
194: ok 45060
194: ok 45061
194: ok 45062
194: ok 45063
194: ok 45064
194: ok 45065
194: ok 45066
194: ok 45067
194: ok 45068
194: ok 45069
194: ok 45070
194: ok 45071
194: ok 45072
194: ok 45073
194: ok 45074
194: ok 45075
194: ok 45076
194: ok 45077
194: ok 45078
194: ok 45079
194: ok 45080
194: ok 45081
194: ok 45082
194: ok 45083
194: ok 45084
194: ok 45085
194: ok 45086
194: ok 45087
194: ok 45088
194: ok 45089
194: ok 45090
194: ok 45091
194: ok 45092
194: ok 45093
194: ok 45094
194: ok 45095
194: ok 45096
194: ok 45097
194: ok 45098
194: ok 45099
194: ok 45100
194: ok 45101
194: ok 45102
194: ok 45103
194: ok 45104
194: ok 45105
194: ok 45106
194: ok 45107
194: ok 45108
194: ok 45109
194: ok 45110
194: ok 45111
194: ok 45112
194: ok 45113
194: ok 45114
194: ok 45115
194: ok 45116
194: ok 45117
194: ok 45118
194: ok 45119
194: ok 45120
194: ok 45121
194: ok 45122
194: ok 45123
194: ok 45124
194: ok 45125
194: ok 45126
194: ok 45127
194: ok 45128
194: ok 45129
194: ok 45130
194: ok 45131
194: ok 45132
194: ok 45133
194: ok 45134
194: ok 45135
194: ok 45136
194: ok 45137
194: ok 45138
194: ok 45139
194: ok 45140
194: ok 45141
194: ok 45142
194: ok 45143
194: ok 45144
194: ok 45145
194: ok 45146
194: ok 45147
194: ok 45148
194: ok 45149
194: ok 45150
194: ok 45151
194: ok 45152
194: ok 45153
194: ok 45154
194: ok 45155
194: ok 45156
194: ok 45157
194: ok 45158
194: ok 45159
194: ok 45160
194: ok 45161
194: ok 45162
194: ok 45163
194: ok 45164
194: ok 45165
194: ok 45166
194: ok 45167
194: ok 45168
194: ok 45169
194: ok 45170
194: ok 45171
194: ok 45172
194: ok 45173
194: ok 45174
194: ok 45175
194: ok 45176
194: ok 45177
194: ok 45178
194: ok 45179
194: ok 45180
194: ok 45181
194: ok 45182
194: ok 45183
194: ok 45184
194: ok 45185
194: ok 45186
194: ok 45187
194: ok 45188
194: ok 45189
194: ok 45190
194: ok 45191
194: ok 45192
194: ok 45193
194: ok 45194
194: ok 45195
194: ok 45196
194: ok 45197
194: ok 45198
194: ok 45199
194: ok 45200
194: ok 45201
194: ok 45202
194: ok 45203
194: ok 45204
194: ok 45205
194: ok 45206
194: ok 45207
194: ok 45208
194: ok 45209
194: ok 45210
194: ok 45211
194: ok 45212
194: ok 45213
194: ok 45214
194: ok 45215
194: ok 45216
194: ok 45217
194: ok 45218
194: ok 45219
194: ok 45220
194: ok 45221
194: ok 45222
194: ok 45223
194: ok 45224
194: ok 45225
194: ok 45226
194: ok 45227
194: ok 45228
194: ok 45229
194: ok 45230
194: ok 45231
194: ok 45232
194: ok 45233
194: ok 45234
194: ok 45235
194: ok 45236
194: ok 45237
194: ok 45238
194: ok 45239
194: ok 45240
194: ok 45241
194: ok 45242
194: ok 45243
194: ok 45244
194: ok 45245
194: ok 45246
194: ok 45247
194: ok 45248
194: ok 45249
194: ok 45250
194: ok 45251
194: ok 45252
194: ok 45253
194: ok 45254
194: ok 45255
194: ok 45256
194: ok 45257
194: ok 45258
194: ok 45259
194: ok 45260
194: ok 45261
194: ok 45262
194: ok 45263
194: ok 45264
194: ok 45265
194: ok 45266
194: ok 45267
194: ok 45268
194: ok 45269
194: ok 45270
194: ok 45271
194: ok 45272
194: ok 45273
194: ok 45274
194: ok 45275
194: ok 45276
194: ok 45277
194: ok 45278
194: ok 45279
194: ok 45280
194: ok 45281
194: ok 45282
194: ok 45283
194: ok 45284
194: ok 45285
194: ok 45286
194: ok 45287
194: ok 45288
194: ok 45289
194: ok 45290
194: ok 45291
194: ok 45292
194: ok 45293
194: ok 45294
194: ok 45295
194: ok 45296
194: ok 45297
194: ok 45298
194: ok 45299
194: ok 45300
194: ok 45301
194: ok 45302
194: ok 45303
194: ok 45304
194: ok 45305
194: ok 45306
194: ok 45307
194: ok 45308
194: ok 45309
194: ok 45310
194: ok 45311
194: ok 45312
194: ok 45313
194: ok 45314
194: ok 45315
194: ok 45316
194: ok 45317
194: ok 45318
194: ok 45319
194: ok 45320
194: ok 45321
194: ok 45322
194: ok 45323
194: ok 45324
194: ok 45325
194: ok 45326
194: ok 45327
194: ok 45328
194: ok 45329
194: ok 45330
194: ok 45331
194: ok 45332
194: ok 45333
194: ok 45334
194: ok 45335
194: ok 45336
194: ok 45337
194: ok 45338
194: ok 45339
194: ok 45340
194: ok 45341
194: ok 45342
194: ok 45343
194: ok 45344
194: ok 45345
194: ok 45346
194: ok 45347
194: ok 45348
194: ok 45349
194: ok 45350
194: ok 45351
194: ok 45352
194: ok 45353
194: ok 45354
194: ok 45355
194: ok 45356
194: ok 45357
194: ok 45358
194: ok 45359
194: ok 45360
194: ok 45361
194: ok 45362
194: ok 45363
194: ok 45364
194: ok 45365
194: ok 45366
194: ok 45367
194: ok 45368
194: ok 45369
194: ok 45370
194: ok 45371
194: ok 45372
194: ok 45373
194: ok 45374
194: ok 45375
194: ok 45376
194: ok 45377
194: ok 45378
194: ok 45379
194: ok 45380
194: ok 45381
194: ok 45382
194: ok 45383
194: ok 45384
194: ok 45385
194: ok 45386
194: ok 45387
194: ok 45388
194: ok 45389
194: ok 45390
194: ok 45391
194: ok 45392
194: ok 45393
194: ok 45394
194: ok 45395
194: ok 45396
194: ok 45397
194: ok 45398
194: ok 45399
194: ok 45400
194: ok 45401
194: ok 45402
194: ok 45403
194: ok 45404
194: ok 45405
194: ok 45406
194: ok 45407
194: ok 45408
194: ok 45409
194: ok 45410
194: ok 45411
194: ok 45412
194: ok 45413
194: ok 45414
194: ok 45415
194: ok 45416
194: ok 45417
194: ok 45418
194: ok 45419
194: ok 45420
194: ok 45421
194: ok 45422
194: ok 45423
194: ok 45424
194: ok 45425
194: ok 45426
194: ok 45427
194: ok 45428
194: ok 45429
194: ok 45430
194: ok 45431
194: ok 45432
194: ok 45433
194: ok 45434
194: ok 45435
194: ok 45436
194: ok 45437
194: ok 45438
194: ok 45439
194: ok 45440
194: ok 45441
194: ok 45442
194: ok 45443
194: ok 45444
194: ok 45445
194: ok 45446
194: ok 45447
194: ok 45448
194: ok 45449
194: ok 45450
194: ok 45451
194: ok 45452
194: ok 45453
194: ok 45454
194: ok 45455
194: ok 45456
194: ok 45457
194: ok 45458
194: ok 45459
194: ok 45460
194: ok 45461
194: ok 45462
194: ok 45463
194: ok 45464
194: ok 45465
194: ok 45466
194: ok 45467
194: ok 45468
194: ok 45469
194: ok 45470
194: ok 45471
194: ok 45472
194: ok 45473
194: ok 45474
194: ok 45475
194: ok 45476
194: ok 45477
194: ok 45478
194: ok 45479
194: ok 45480
194: ok 45481
194: ok 45482
194: ok 45483
194: ok 45484
194: ok 45485
194: ok 45486
194: ok 45487
194: ok 45488
194: ok 45489
194: ok 45490
194: ok 45491
194: ok 45492
194: ok 45493
194: ok 45494
194: ok 45495
194: ok 45496
194: ok 45497
194: ok 45498
194: ok 45499
194: ok 45500
194: ok 45501
194: ok 45502
194: ok 45503
194: ok 45504
194: ok 45505
194: ok 45506
194: ok 45507
194: ok 45508
194: ok 45509
194: ok 45510
194: ok 45511
194: ok 45512
194: ok 45513
194: ok 45514
194: ok 45515
194: ok 45516
194: ok 45517
194: ok 45518
194: ok 45519
194: ok 45520
194: ok 45521
194: ok 45522
194: ok 45523
194: ok 45524
194: ok 45525
194: ok 45526
194: ok 45527
194: ok 45528
194: ok 45529
194: ok 45530
194: ok 45531
194: ok 45532
194: ok 45533
194: ok 45534
194: ok 45535
194: ok 45536
194: ok 45537
194: ok 45538
194: ok 45539
194: ok 45540
194: ok 45541
194: ok 45542
194: ok 45543
194: ok 45544
194: ok 45545
194: ok 45546
194: ok 45547
194: ok 45548
194: ok 45549
194: ok 45550
194: ok 45551
194: ok 45552
194: ok 45553
194: ok 45554
194: ok 45555
194: ok 45556
194: ok 45557
194: ok 45558
194: ok 45559
194: ok 45560
194: ok 45561
194: ok 45562
194: ok 45563
194: ok 45564
194: ok 45565
194: ok 45566
194: ok 45567
194: ok 45568
194: ok 45569
194: ok 45570
194: ok 45571
194: ok 45572
194: ok 45573
194: ok 45574
194: ok 45575
194: ok 45576
194: ok 45577
194: ok 45578
194: ok 45579
194: ok 45580
194: ok 45581
194: ok 45582
194: ok 45583
194: ok 45584
194: ok 45585
194: ok 45586
194: ok 45587
194: ok 45588
194: ok 45589
194: ok 45590
194: ok 45591
194: ok 45592
194: ok 45593
194: ok 45594
194: ok 45595
194: ok 45596
194: ok 45597
194: ok 45598
194: ok 45599
194: ok 45600
194: ok 45601
194: ok 45602
194: ok 45603
194: ok 45604
194: ok 45605
194: ok 45606
194: ok 45607
194: ok 45608
194: ok 45609
194: ok 45610
194: ok 45611
194: ok 45612
194: ok 45613
194: ok 45614
194: ok 45615
194: ok 45616
194: ok 45617
194: ok 45618
194: ok 45619
194: ok 45620
194: ok 45621
194: ok 45622
194: ok 45623
194: ok 45624
194: ok 45625
194: ok 45626
194: ok 45627
194: ok 45628
194: ok 45629
194: ok 45630
194: ok 45631
194: ok 45632
194: ok 45633
194: ok 45634
194: ok 45635
194: ok 45636
194: ok 45637
194: ok 45638
194: ok 45639
194: ok 45640
194: ok 45641
194: ok 45642
194: ok 45643
194: ok 45644
194: ok 45645
194: ok 45646
194: ok 45647
194: ok 45648
194: ok 45649
194: ok 45650
194: ok 45651
194: ok 45652
194: ok 45653
194: ok 45654
194: ok 45655
194: ok 45656
194: ok 45657
194: ok 45658
194: ok 45659
194: ok 45660
194: ok 45661
194: ok 45662
194: ok 45663
194: ok 45664
194: ok 45665
194: ok 45666
194: ok 45667
194: ok 45668
194: ok 45669
194: ok 45670
194: ok 45671
194: ok 45672
194: ok 45673
194: ok 45674
194: ok 45675
194: ok 45676
194: ok 45677
194: ok 45678
194: ok 45679
194: ok 45680
194: ok 45681
194: ok 45682
194: ok 45683
194: ok 45684
194: ok 45685
194: ok 45686
194: ok 45687
194: ok 45688
194: ok 45689
194: ok 45690
194: ok 45691
194: ok 45692
194: ok 45693
194: ok 45694
194: ok 45695
194: ok 45696
194: ok 45697
194: ok 45698
194: ok 45699
194: ok 45700
194: ok 45701
194: ok 45702
194: ok 45703
194: ok 45704
194: ok 45705
194: ok 45706
194: ok 45707
194: ok 45708
194: ok 45709
194: ok 45710
194: ok 45711
194: ok 45712
194: ok 45713
194: ok 45714
194: ok 45715
194: ok 45716
194: ok 45717
194: ok 45718
194: ok 45719
194: ok 45720
194: ok 45721
194: ok 45722
194: ok 45723
194: ok 45724
194: ok 45725
194: ok 45726
194: ok 45727
194: ok 45728
194: ok 45729
194: ok 45730
194: ok 45731
194: ok 45732
194: ok 45733
194: ok 45734
194: ok 45735
194: ok 45736
194: ok 45737
194: ok 45738
194: ok 45739
194: ok 45740
194: ok 45741
194: ok 45742
194: ok 45743
194: ok 45744
194: ok 45745
194: ok 45746
194: ok 45747
194: ok 45748
194: ok 45749
194: ok 45750
194: ok 45751
194: ok 45752
194: ok 45753
194: ok 45754
194: ok 45755
194: ok 45756
194: ok 45757
194: ok 45758
194: ok 45759
194: ok 45760
194: ok 45761
194: ok 45762
194: ok 45763
194: ok 45764
194: ok 45765
194: ok 45766
194: ok 45767
194: ok 45768
194: ok 45769
194: ok 45770
194: ok 45771
194: ok 45772
194: ok 45773
194: ok 45774
194: ok 45775
194: ok 45776
194: ok 45777
194: ok 45778
194: ok 45779
194: ok 45780
194: ok 45781
194: ok 45782
194: ok 45783
194: ok 45784
194: ok 45785
194: ok 45786
194: ok 45787
194: ok 45788
194: ok 45789
194: ok 45790
194: ok 45791
194: ok 45792
194: ok 45793
194: ok 45794
194: ok 45795
194: ok 45796
194: ok 45797
194: ok 45798
194: ok 45799
194: ok 45800
194: ok 45801
194: ok 45802
194: ok 45803
194: ok 45804
194: ok 45805
194: ok 45806
194: ok 45807
194: ok 45808
194: ok 45809
194: ok 45810
194: ok 45811
194: ok 45812
194: ok 45813
194: ok 45814
194: ok 45815
194: ok 45816
194: ok 45817
194: ok 45818
194: ok 45819
194: ok 45820
194: ok 45821
194: ok 45822
194: ok 45823
194: ok 45824
194: ok 45825
194: ok 45826
194: ok 45827
194: ok 45828
194: ok 45829
194: ok 45830
194: ok 45831
194: ok 45832
194: ok 45833
194: ok 45834
194: ok 45835
194: ok 45836
194: ok 45837
194: ok 45838
194: ok 45839
194: ok 45840
194: ok 45841
194: ok 45842
194: ok 45843
194: ok 45844
194: ok 45845
194: ok 45846
194: ok 45847
194: ok 45848
194: ok 45849
194: ok 45850
194: ok 45851
194: ok 45852
194: ok 45853
194: ok 45854
194: ok 45855
194: ok 45856
194: ok 45857
194: ok 45858
194: ok 45859
194: ok 45860
194: ok 45861
194: ok 45862
194: ok 45863
194: ok 45864
194: ok 45865
194: ok 45866
194: ok 45867
194: ok 45868
194: ok 45869
194: ok 45870
194: ok 45871
194: ok 45872
194: ok 45873
194: ok 45874
194: ok 45875
194: ok 45876
194: ok 45877
194: ok 45878
194: ok 45879
194: ok 45880
194: ok 45881
194: ok 45882
194: ok 45883
194: ok 45884
194: ok 45885
194: ok 45886
194: ok 45887
194: ok 45888
194: ok 45889
194: ok 45890
194: ok 45891
194: ok 45892
194: ok 45893
194: ok 45894
194: ok 45895
194: ok 45896
194: ok 45897
194: ok 45898
194: ok 45899
194: ok 45900
194: ok 45901
194: ok 45902
194: ok 45903
194: ok 45904
194: ok 45905
194: ok 45906
194: ok 45907
194: ok 45908
194: ok 45909
194: ok 45910
194: ok 45911
194: ok 45912
194: ok 45913
194: ok 45914
194: ok 45915
194: ok 45916
194: ok 45917
194: ok 45918
194: ok 45919
194: ok 45920
194: ok 45921
194: ok 45922
194: ok 45923
194: ok 45924
194: ok 45925
194: ok 45926
194: ok 45927
194: ok 45928
194: ok 45929
194: ok 45930
194: ok 45931
194: ok 45932
194: ok 45933
194: ok 45934
194: ok 45935
194: ok 45936
194: ok 45937
194: ok 45938
194: ok 45939
194: ok 45940
194: ok 45941
194: ok 45942
194: ok 45943
194: ok 45944
194: ok 45945
194: ok 45946
194: ok 45947
194: ok 45948
194: ok 45949
194: ok 45950
194: ok 45951
194: ok 45952
194: ok 45953
194: ok 45954
194: ok 45955
194: ok 45956
194: ok 45957
194: ok 45958
194: ok 45959
194: ok 45960
194: ok 45961
194: ok 45962
194: ok 45963
194: ok 45964
194: ok 45965
194: ok 45966
194: ok 45967
194: ok 45968
194: ok 45969
194: ok 45970
194: ok 45971
194: ok 45972
194: ok 45973
194: ok 45974
194: ok 45975
194: ok 45976
194: ok 45977
194: ok 45978
194: ok 45979
194: ok 45980
194: ok 45981
194: ok 45982
194: ok 45983
194: ok 45984
194: ok 45985
194: ok 45986
194: ok 45987
194: ok 45988
194: ok 45989
194: ok 45990
194: ok 45991
194: ok 45992
194: ok 45993
194: ok 45994
194: ok 45995
194: ok 45996
194: ok 45997
194: ok 45998
194: ok 45999
194: ok 46000
194: # math: passed testBasics_matrix3x3
194: 1..46000
194: # math: all tests are successful
187/229 Test #194: test_math_1 ...................... Passed 3.41 sec
test 195
Start 195: test_math_2
195: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "math" "2"
195: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
195: Environment variables:
195: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
195: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
195: Test timeout computed to be: 1500
195: # math: repeating each test 1000 times
195: # Testing MMFF94 Force Field...
195: # math: entering testArithmeticOperators
195: ok 1
195: ok 2
195: ok 3
195: ok 4
195: ok 5
195: ok 6
195: ok 7
195: ok 8
195: ok 9
195: ok 10
195: ok 11
195: ok 12
195: ok 13
195: ok 14
195: ok 15
195: ok 16
195: ok 17
195: ok 18
195: ok 19
195: ok 20
195: ok 21
195: ok 22
195: ok 23
195: ok 24
195: ok 25
195: ok 26
195: ok 27
195: ok 28
195: ok 29
195: ok 30
195: ok 31
195: ok 32
195: ok 33
195: ok 34
195: ok 35
195: ok 36
195: ok 37
195: ok 38
195: ok 39
195: ok 40
195: ok 41
195: ok 42
195: ok 43
195: ok 44
195: ok 45
195: ok 46
195: ok 47
195: ok 48
195: ok 49
195: ok 50
195: ok 51
195: ok 52
195: ok 53
195: ok 54
195: ok 55
195: ok 56
195: ok 57
195: ok 58
195: ok 59
195: ok 60
195: ok 61
195: ok 62
195: ok 63
195: ok 64
195: ok 65
195: ok 66
195: ok 67
195: ok 68
195: ok 69
195: ok 70
195: ok 71
195: ok 72
195: ok 73
195: ok 74
195: ok 75
195: ok 76
195: ok 77
195: ok 78
195: ok 79
195: ok 80
195: ok 81
195: ok 82
195: ok 83
195: ok 84
195: ok 85
195: ok 86
195: ok 87
195: ok 88
195: ok 89
195: ok 90
195: ok 91
195: ok 92
195: ok 93
195: ok 94
195: ok 95
195: ok 96
195: ok 97
195: ok 98
195: ok 99
195: ok 100
195: ok 101
195: ok 102
195: ok 103
195: ok 104
195: ok 105
195: ok 106
195: ok 107
195: ok 108
195: ok 109
195: ok 110
195: ok 111
195: ok 112
195: ok 113
195: ok 114
195: ok 115
195: ok 116
195: ok 117
195: ok 118
195: ok 119
195: ok 120
195: ok 121
195: ok 122
195: ok 123
195: ok 124
195: ok 125
195: ok 126
195: ok 127
195: ok 128
195: ok 129
195: ok 130
195: ok 131
195: ok 132
195: ok 133
195: ok 134
195: ok 135
195: ok 136
195: ok 137
195: ok 138
195: ok 139
195: ok 140
195: ok 141
195: ok 142
195: ok 143
195: ok 144
195: ok 145
195: ok 146
195: ok 147
195: ok 148
195: ok 149
195: ok 150
195: ok 151
195: ok 152
195: ok 153
195: ok 154
195: ok 155
195: ok 156
195: ok 157
195: ok 158
195: ok 159
195: ok 160
195: ok 161
195: ok 162
195: ok 163
195: ok 164
195: ok 165
195: ok 166
195: ok 167
195: ok 168
195: ok 169
195: ok 170
195: ok 171
195: ok 172
195: ok 173
195: ok 174
195: ok 175
195: ok 176
195: ok 177
195: ok 178
195: ok 179
195: ok 180
195: ok 181
195: ok 182
195: ok 183
195: ok 184
195: ok 185
195: ok 186
195: ok 187
195: ok 188
195: ok 189
195: ok 190
195: ok 191
195: ok 192
195: ok 193
195: ok 194
195: ok 195
195: ok 196
195: ok 197
195: ok 198
195: ok 199
195: ok 200
195: ok 201
195: ok 202
195: ok 203
195: ok 204
195: ok 205
195: ok 206
195: ok 207
195: ok 208
195: ok 209
195: ok 210
195: ok 211
195: ok 212
195: ok 213
195: ok 214
195: ok 215
195: ok 216
195: ok 217
195: ok 218
195: ok 219
195: ok 220
195: ok 221
195: ok 222
195: ok 223
195: ok 224
195: ok 225
195: ok 226
195: ok 227
195: ok 228
195: ok 229
195: ok 230
195: ok 231
195: ok 232
195: ok 233
195: ok 234
195: ok 235
195: ok 236
195: ok 237
195: ok 238
195: ok 239
195: ok 240
195: ok 241
195: ok 242
195: ok 243
195: ok 244
195: ok 245
195: ok 246
195: ok 247
195: ok 248
195: ok 249
195: ok 250
195: ok 251
195: ok 252
195: ok 253
195: ok 254
195: ok 255
195: ok 256
195: ok 257
195: ok 258
195: ok 259
195: ok 260
195: ok 261
195: ok 262
195: ok 263
195: ok 264
195: ok 265
195: ok 266
195: ok 267
195: ok 268
195: ok 269
195: ok 270
195: ok 271
195: ok 272
195: ok 273
195: ok 274
195: ok 275
195: ok 276
195: ok 277
195: ok 278
195: ok 279
195: ok 280
195: ok 281
195: ok 282
195: ok 283
195: ok 284
195: ok 285
195: ok 286
195: ok 287
195: ok 288
195: ok 289
195: ok 290
195: ok 291
195: ok 292
195: ok 293
195: ok 294
195: ok 295
195: ok 296
195: ok 297
195: ok 298
195: ok 299
195: ok 300
195: ok 301
195: ok 302
195: ok 303
195: ok 304
195: ok 305
195: ok 306
195: ok 307
195: ok 308
195: ok 309
195: ok 310
195: ok 311
195: ok 312
195: ok 313
195: ok 314
195: ok 315
195: ok 316
195: ok 317
195: ok 318
195: ok 319
195: ok 320
195: ok 321
195: ok 322
195: ok 323
195: ok 324
195: ok 325
195: ok 326
195: ok 327
195: ok 328
195: ok 329
195: ok 330
195: ok 331
195: ok 332
195: ok 333
195: ok 334
195: ok 335
195: ok 336
195: ok 337
195: ok 338
195: ok 339
195: ok 340
195: ok 341
195: ok 342
195: ok 343
195: ok 344
195: ok 345
195: ok 346
195: ok 347
195: ok 348
195: ok 349
195: ok 350
195: ok 351
195: ok 352
195: ok 353
195: ok 354
195: ok 355
195: ok 356
195: ok 357
195: ok 358
195: ok 359
195: ok 360
195: ok 361
195: ok 362
195: ok 363
195: ok 364
195: ok 365
195: ok 366
195: ok 367
195: ok 368
195: ok 369
195: ok 370
195: ok 371
195: ok 372
195: ok 373
195: ok 374
195: ok 375
195: ok 376
195: ok 377
195: ok 378
195: ok 379
195: ok 380
195: ok 381
195: ok 382
195: ok 383
195: ok 384
195: ok 385
195: ok 386
195: ok 387
195: ok 388
195: ok 389
195: ok 390
195: ok 391
195: ok 392
195: ok 393
195: ok 394
195: ok 395
195: ok 396
195: ok 397
195: ok 398
195: ok 399
195: ok 400
195: ok 401
195: ok 402
195: ok 403
195: ok 404
195: ok 405
195: ok 406
195: ok 407
195: ok 408
195: ok 409
195: ok 410
195: ok 411
195: ok 412
195: ok 413
195: ok 414
195: ok 415
195: ok 416
195: ok 417
195: ok 418
195: ok 419
195: ok 420
195: ok 421
195: ok 422
195: ok 423
195: ok 424
195: ok 425
195: ok 426
195: ok 427
195: ok 428
195: ok 429
195: ok 430
195: ok 431
195: ok 432
195: ok 433
195: ok 434
195: ok 435
195: ok 436
195: ok 437
195: ok 438
195: ok 439
195: ok 440
195: ok 441
195: ok 442
195: ok 443
195: ok 444
195: ok 445
195: ok 446
195: ok 447
195: ok 448
195: ok 449
195: ok 450
195: ok 451
195: ok 452
195: ok 453
195: ok 454
195: ok 455
195: ok 456
195: ok 457
195: ok 458
195: ok 459
195: ok 460
195: ok 461
195: ok 462
195: ok 463
195: ok 464
195: ok 465
195: ok 466
195: ok 467
195: ok 468
195: ok 469
195: ok 470
195: ok 471
195: ok 472
195: ok 473
195: ok 474
195: ok 475
195: ok 476
195: ok 477
195: ok 478
195: ok 479
195: ok 480
195: ok 481
195: ok 482
195: ok 483
195: ok 484
195: ok 485
195: ok 486
195: ok 487
195: ok 488
195: ok 489
195: ok 490
195: ok 491
195: ok 492
195: ok 493
195: ok 494
195: ok 495
195: ok 496
195: ok 497
195: ok 498
195: ok 499
195: ok 500
195: ok 501
195: ok 502
195: ok 503
195: ok 504
195: ok 505
195: ok 506
195: ok 507
195: ok 508
195: ok 509
195: ok 510
195: ok 511
195: ok 512
195: ok 513
195: ok 514
195: ok 515
195: ok 516
195: ok 517
195: ok 518
195: ok 519
195: ok 520
195: ok 521
195: ok 522
195: ok 523
195: ok 524
195: ok 525
195: ok 526
195: ok 527
195: ok 528
195: ok 529
195: ok 530
195: ok 531
195: ok 532
195: ok 533
195: ok 534
195: ok 535
195: ok 536
195: ok 537
195: ok 538
195: ok 539
195: ok 540
195: ok 541
195: ok 542
195: ok 543
195: ok 544
195: ok 545
195: ok 546
195: ok 547
195: ok 548
195: ok 549
195: ok 550
195: ok 551
195: ok 552
195: ok 553
195: ok 554
195: ok 555
195: ok 556
195: ok 557
195: ok 558
195: ok 559
195: ok 560
195: ok 561
195: ok 562
195: ok 563
195: ok 564
195: ok 565
195: ok 566
195: ok 567
195: ok 568
195: ok 569
195: ok 570
195: ok 571
195: ok 572
195: ok 573
195: ok 574
195: ok 575
195: ok 576
195: ok 577
195: ok 578
195: ok 579
195: ok 580
195: ok 581
195: ok 582
195: ok 583
195: ok 584
195: ok 585
195: ok 586
195: ok 587
195: ok 588
195: ok 589
195: ok 590
195: ok 591
195: ok 592
195: ok 593
195: ok 594
195: ok 595
195: ok 596
195: ok 597
195: ok 598
195: ok 599
195: ok 600
195: ok 601
195: ok 602
195: ok 603
195: ok 604
195: ok 605
195: ok 606
195: ok 607
195: ok 608
195: ok 609
195: ok 610
195: ok 611
195: ok 612
195: ok 613
195: ok 614
195: ok 615
195: ok 616
195: ok 617
195: ok 618
195: ok 619
195: ok 620
195: ok 621
195: ok 622
195: ok 623
195: ok 624
195: ok 625
195: ok 626
195: ok 627
195: ok 628
195: ok 629
195: ok 630
195: ok 631
195: ok 632
195: ok 633
195: ok 634
195: ok 635
195: ok 636
195: ok 637
195: ok 638
195: ok 639
195: ok 640
195: ok 641
195: ok 642
195: ok 643
195: ok 644
195: ok 645
195: ok 646
195: ok 647
195: ok 648
195: ok 649
195: ok 650
195: ok 651
195: ok 652
195: ok 653
195: ok 654
195: ok 655
195: ok 656
195: ok 657
195: ok 658
195: ok 659
195: ok 660
195: ok 661
195: ok 662
195: ok 663
195: ok 664
195: ok 665
195: ok 666
195: ok 667
195: ok 668
195: ok 669
195: ok 670
195: ok 671
195: ok 672
195: ok 673
195: ok 674
195: ok 675
195: ok 676
195: ok 677
195: ok 678
195: ok 679
195: ok 680
195: ok 681
195: ok 682
195: ok 683
195: ok 684
195: ok 685
195: ok 686
195: ok 687
195: ok 688
195: ok 689
195: ok 690
195: ok 691
195: ok 692
195: ok 693
195: ok 694
195: ok 695
195: ok 696
195: ok 697
195: ok 698
195: ok 699
195: ok 700
195: ok 701
195: ok 702
195: ok 703
195: ok 704
195: ok 705
195: ok 706
195: ok 707
195: ok 708
195: ok 709
195: ok 710
195: ok 711
195: ok 712
195: ok 713
195: ok 714
195: ok 715
195: ok 716
195: ok 717
195: ok 718
195: ok 719
195: ok 720
195: ok 721
195: ok 722
195: ok 723
195: ok 724
195: ok 725
195: ok 726
195: ok 727
195: ok 728
195: ok 729
195: ok 730
195: ok 731
195: ok 732
195: ok 733
195: ok 734
195: ok 735
195: ok 736
195: ok 737
195: ok 738
195: ok 739
195: ok 740
195: ok 741
195: ok 742
195: ok 743
195: ok 744
195: ok 745
195: ok 746
195: ok 747
195: ok 748
195: ok 749
195: ok 750
195: ok 751
195: ok 752
195: ok 753
195: ok 754
195: ok 755
195: ok 756
195: ok 757
195: ok 758
195: ok 759
195: ok 760
195: ok 761
195: ok 762
195: ok 763
195: ok 764
195: ok 765
195: ok 766
195: ok 767
195: ok 768
195: ok 769
195: ok 770
195: ok 771
195: ok 772
195: ok 773
195: ok 774
195: ok 775
195: ok 776
195: ok 777
195: ok 778
195: ok 779
195: ok 780
195: ok 781
195: ok 782
195: ok 783
195: ok 784
195: ok 785
195: ok 786
195: ok 787
195: ok 788
195: ok 789
195: ok 790
195: ok 791
195: ok 792
195: ok 793
195: ok 794
195: ok 795
195: ok 796
195: ok 797
195: ok 798
195: ok 799
195: ok 800
195: ok 801
195: ok 802
195: ok 803
195: ok 804
195: ok 805
195: ok 806
195: ok 807
195: ok 808
195: ok 809
195: ok 810
195: ok 811
195: ok 812
195: ok 813
195: ok 814
195: ok 815
195: ok 816
195: ok 817
195: ok 818
195: ok 819
195: ok 820
195: ok 821
195: ok 822
195: ok 823
195: ok 824
195: ok 825
195: ok 826
195: ok 827
195: ok 828
195: ok 829
195: ok 830
195: ok 831
195: ok 832
195: ok 833
195: ok 834
195: ok 835
195: ok 836
195: ok 837
195: ok 838
195: ok 839
195: ok 840
195: ok 841
195: ok 842
195: ok 843
195: ok 844
195: ok 845
195: ok 846
195: ok 847
195: ok 848
195: ok 849
195: ok 850
195: ok 851
195: ok 852
195: ok 853
195: ok 854
195: ok 855
195: ok 856
195: ok 857
195: ok 858
195: ok 859
195: ok 860
195: ok 861
195: ok 862
195: ok 863
195: ok 864
195: ok 865
195: ok 866
195: ok 867
195: ok 868
195: ok 869
195: ok 870
195: ok 871
195: ok 872
195: ok 873
195: ok 874
195: ok 875
195: ok 876
195: ok 877
195: ok 878
195: ok 879
195: ok 880
195: ok 881
195: ok 882
195: ok 883
195: ok 884
195: ok 885
195: ok 886
195: ok 887
195: ok 888
195: ok 889
195: ok 890
195: ok 891
195: ok 892
195: ok 893
195: ok 894
195: ok 895
195: ok 896
195: ok 897
195: ok 898
195: ok 899
195: ok 900
195: ok 901
195: ok 902
195: ok 903
195: ok 904
195: ok 905
195: ok 906
195: ok 907
195: ok 908
195: ok 909
195: ok 910
195: ok 911
195: ok 912
195: ok 913
195: ok 914
195: ok 915
195: ok 916
195: ok 917
195: ok 918
195: ok 919
195: ok 920
195: ok 921
195: ok 922
195: ok 923
195: ok 924
195: ok 925
195: ok 926
195: ok 927
195: ok 928
195: ok 929
195: ok 930
195: ok 931
195: ok 932
195: ok 933
195: ok 934
195: ok 935
195: ok 936
195: ok 937
195: ok 938
195: ok 939
195: ok 940
195: ok 941
195: ok 942
195: ok 943
195: ok 944
195: ok 945
195: ok 946
195: ok 947
195: ok 948
195: ok 949
195: ok 950
195: ok 951
195: ok 952
195: ok 953
195: ok 954
195: ok 955
195: ok 956
195: ok 957
195: ok 958
195: ok 959
195: ok 960
195: ok 961
195: ok 962
195: ok 963
195: ok 964
195: ok 965
195: ok 966
195: ok 967
195: ok 968
195: ok 969
195: ok 970
195: ok 971
195: ok 972
195: ok 973
195: ok 974
195: ok 975
195: ok 976
195: ok 977
195: ok 978
195: ok 979
195: ok 980
195: ok 981
195: ok 982
195: ok 983
195: ok 984
195: ok 985
195: ok 986
195: ok 987
195: ok 988
195: ok 989
195: ok 990
195: ok 991
195: ok 992
195: ok 993
195: ok 994
195: ok 995
195: ok 996
195: ok 997
195: ok 998
195: ok 999
195: ok 1000
195: ok 1001
195: ok 1002
195: ok 1003
195: ok 1004
195: ok 1005
195: ok 1006
195: ok 1007
195: ok 1008
195: ok 1009
195: ok 1010
195: ok 1011
195: ok 1012
195: ok 1013
195: ok 1014
195: ok 1015
195: ok 1016
195: ok 1017
195: ok 1018
195: ok 1019
195: ok 1020
195: ok 1021
195: ok 1022
195: ok 1023
195: ok 1024
195: ok 1025
195: ok 1026
195: ok 1027
195: ok 1028
195: ok 1029
195: ok 1030
195: ok 1031
195: ok 1032
195: ok 1033
195: ok 1034
195: ok 1035
195: ok 1036
195: ok 1037
195: ok 1038
195: ok 1039
195: ok 1040
195: ok 1041
195: ok 1042
195: ok 1043
195: ok 1044
195: ok 1045
195: ok 1046
195: ok 1047
195: ok 1048
195: ok 1049
195: ok 1050
195: ok 1051
195: ok 1052
195: ok 1053
195: ok 1054
195: ok 1055
195: ok 1056
195: ok 1057
195: ok 1058
195: ok 1059
195: ok 1060
195: ok 1061
195: ok 1062
195: ok 1063
195: ok 1064
195: ok 1065
195: ok 1066
195: ok 1067
195: ok 1068
195: ok 1069
195: ok 1070
195: ok 1071
195: ok 1072
195: ok 1073
195: ok 1074
195: ok 1075
195: ok 1076
195: ok 1077
195: ok 1078
195: ok 1079
195: ok 1080
195: ok 1081
195: ok 1082
195: ok 1083
195: ok 1084
195: ok 1085
195: ok 1086
195: ok 1087
195: ok 1088
195: ok 1089
195: ok 1090
195: ok 1091
195: ok 1092
195: ok 1093
195: ok 1094
195: ok 1095
195: ok 1096
195: ok 1097
195: ok 1098
195: ok 1099
195: ok 1100
195: ok 1101
195: ok 1102
195: ok 1103
195: ok 1104
195: ok 1105
195: ok 1106
195: ok 1107
195: ok 1108
195: ok 1109
195: ok 1110
195: ok 1111
195: ok 1112
195: ok 1113
195: ok 1114
195: ok 1115
195: ok 1116
195: ok 1117
195: ok 1118
195: ok 1119
195: ok 1120
195: ok 1121
195: ok 1122
195: ok 1123
195: ok 1124
195: ok 1125
195: ok 1126
195: ok 1127
195: ok 1128
195: ok 1129
195: ok 1130
195: ok 1131
195: ok 1132
195: ok 1133
195: ok 1134
195: ok 1135
195: ok 1136
195: ok 1137
195: ok 1138
195: ok 1139
195: ok 1140
195: ok 1141
195: ok 1142
195: ok 1143
195: ok 1144
195: ok 1145
195: ok 1146
195: ok 1147
195: ok 1148
195: ok 1149
195: ok 1150
195: ok 1151
195: ok 1152
195: ok 1153
195: ok 1154
195: ok 1155
195: ok 1156
195: ok 1157
195: ok 1158
195: ok 1159
195: ok 1160
195: ok 1161
195: ok 1162
195: ok 1163
195: ok 1164
195: ok 1165
195: ok 1166
195: ok 1167
195: ok 1168
195: ok 1169
195: ok 1170
195: ok 1171
195: ok 1172
195: ok 1173
195: ok 1174
195: ok 1175
195: ok 1176
195: ok 1177
195: ok 1178
195: ok 1179
195: ok 1180
195: ok 1181
195: ok 1182
195: ok 1183
195: ok 1184
195: ok 1185
195: ok 1186
195: ok 1187
195: ok 1188
195: ok 1189
195: ok 1190
195: ok 1191
195: ok 1192
195: ok 1193
195: ok 1194
195: ok 1195
195: ok 1196
195: ok 1197
195: ok 1198
195: ok 1199
195: ok 1200
195: ok 1201
195: ok 1202
195: ok 1203
195: ok 1204
195: ok 1205
195: ok 1206
195: ok 1207
195: ok 1208
195: ok 1209
195: ok 1210
195: ok 1211
195: ok 1212
195: ok 1213
195: ok 1214
195: ok 1215
195: ok 1216
195: ok 1217
195: ok 1218
195: ok 1219
195: ok 1220
195: ok 1221
195: ok 1222
195: ok 1223
195: ok 1224
195: ok 1225
195: ok 1226
195: ok 1227
195: ok 1228
195: ok 1229
195: ok 1230
195: ok 1231
195: ok 1232
195: ok 1233
195: ok 1234
195: ok 1235
195: ok 1236
195: ok 1237
195: ok 1238
195: ok 1239
195: ok 1240
195: ok 1241
195: ok 1242
195: ok 1243
195: ok 1244
195: ok 1245
195: ok 1246
195: ok 1247
195: ok 1248
195: ok 1249
195: ok 1250
195: ok 1251
195: ok 1252
195: ok 1253
195: ok 1254
195: ok 1255
195: ok 1256
195: ok 1257
195: ok 1258
195: ok 1259
195: ok 1260
195: ok 1261
195: ok 1262
195: ok 1263
195: ok 1264
195: ok 1265
195: ok 1266
195: ok 1267
195: ok 1268
195: ok 1269
195: ok 1270
195: ok 1271
195: ok 1272
195: ok 1273
195: ok 1274
195: ok 1275
195: ok 1276
195: ok 1277
195: ok 1278
195: ok 1279
195: ok 1280
195: ok 1281
195: ok 1282
195: ok 1283
195: ok 1284
195: ok 1285
195: ok 1286
195: ok 1287
195: ok 1288
195: ok 1289
195: ok 1290
195: ok 1291
195: ok 1292
195: ok 1293
195: ok 1294
195: ok 1295
195: ok 1296
195: ok 1297
195: ok 1298
195: ok 1299
195: ok 1300
195: ok 1301
195: ok 1302
195: ok 1303
195: ok 1304
195: ok 1305
195: ok 1306
195: ok 1307
195: ok 1308
195: ok 1309
195: ok 1310
195: ok 1311
195: ok 1312
195: ok 1313
195: ok 1314
195: ok 1315
195: ok 1316
195: ok 1317
195: ok 1318
195: ok 1319
195: ok 1320
195: ok 1321
195: ok 1322
195: ok 1323
195: ok 1324
195: ok 1325
195: ok 1326
195: ok 1327
195: ok 1328
195: ok 1329
195: ok 1330
195: ok 1331
195: ok 1332
195: ok 1333
195: ok 1334
195: ok 1335
195: ok 1336
195: ok 1337
195: ok 1338
195: ok 1339
195: ok 1340
195: ok 1341
195: ok 1342
195: ok 1343
195: ok 1344
195: ok 1345
195: ok 1346
195: ok 1347
195: ok 1348
195: ok 1349
195: ok 1350
195: ok 1351
195: ok 1352
195: ok 1353
195: ok 1354
195: ok 1355
195: ok 1356
195: ok 1357
195: ok 1358
195: ok 1359
195: ok 1360
195: ok 1361
195: ok 1362
195: ok 1363
195: ok 1364
195: ok 1365
195: ok 1366
195: ok 1367
195: ok 1368
195: ok 1369
195: ok 1370
195: ok 1371
195: ok 1372
195: ok 1373
195: ok 1374
195: ok 1375
195: ok 1376
195: ok 1377
195: ok 1378
195: ok 1379
195: ok 1380
195: ok 1381
195: ok 1382
195: ok 1383
195: ok 1384
195: ok 1385
195: ok 1386
195: ok 1387
195: ok 1388
195: ok 1389
195: ok 1390
195: ok 1391
195: ok 1392
195: ok 1393
195: ok 1394
195: ok 1395
195: ok 1396
195: ok 1397
195: ok 1398
195: ok 1399
195: ok 1400
195: ok 1401
195: ok 1402
195: ok 1403
195: ok 1404
195: ok 1405
195: ok 1406
195: ok 1407
195: ok 1408
195: ok 1409
195: ok 1410
195: ok 1411
195: ok 1412
195: ok 1413
195: ok 1414
195: ok 1415
195: ok 1416
195: ok 1417
195: ok 1418
195: ok 1419
195: ok 1420
195: ok 1421
195: ok 1422
195: ok 1423
195: ok 1424
195: ok 1425
195: ok 1426
195: ok 1427
195: ok 1428
195: ok 1429
195: ok 1430
195: ok 1431
195: ok 1432
195: ok 1433
195: ok 1434
195: ok 1435
195: ok 1436
195: ok 1437
195: ok 1438
195: ok 1439
195: ok 1440
195: ok 1441
195: ok 1442
195: ok 1443
195: ok 1444
195: ok 1445
195: ok 1446
195: ok 1447
195: ok 1448
195: ok 1449
195: ok 1450
195: ok 1451
195: ok 1452
195: ok 1453
195: ok 1454
195: ok 1455
195: ok 1456
195: ok 1457
195: ok 1458
195: ok 1459
195: ok 1460
195: ok 1461
195: ok 1462
195: ok 1463
195: ok 1464
195: ok 1465
195: ok 1466
195: ok 1467
195: ok 1468
195: ok 1469
195: ok 1470
195: ok 1471
195: ok 1472
195: ok 1473
195: ok 1474
195: ok 1475
195: ok 1476
195: ok 1477
195: ok 1478
195: ok 1479
195: ok 1480
195: ok 1481
195: ok 1482
195: ok 1483
195: ok 1484
195: ok 1485
195: ok 1486
195: ok 1487
195: ok 1488
195: ok 1489
195: ok 1490
195: ok 1491
195: ok 1492
195: ok 1493
195: ok 1494
195: ok 1495
195: ok 1496
195: ok 1497
195: ok 1498
195: ok 1499
195: ok 1500
195: ok 1501
195: ok 1502
195: ok 1503
195: ok 1504
195: ok 1505
195: ok 1506
195: ok 1507
195: ok 1508
195: ok 1509
195: ok 1510
195: ok 1511
195: ok 1512
195: ok 1513
195: ok 1514
195: ok 1515
195: ok 1516
195: ok 1517
195: ok 1518
195: ok 1519
195: ok 1520
195: ok 1521
195: ok 1522
195: ok 1523
195: ok 1524
195: ok 1525
195: ok 1526
195: ok 1527
195: ok 1528
195: ok 1529
195: ok 1530
195: ok 1531
195: ok 1532
195: ok 1533
195: ok 1534
195: ok 1535
195: ok 1536
195: ok 1537
195: ok 1538
195: ok 1539
195: ok 1540
195: ok 1541
195: ok 1542
195: ok 1543
195: ok 1544
195: ok 1545
195: ok 1546
195: ok 1547
195: ok 1548
195: ok 1549
195: ok 1550
195: ok 1551
195: ok 1552
195: ok 1553
195: ok 1554
195: ok 1555
195: ok 1556
195: ok 1557
195: ok 1558
195: ok 1559
195: ok 1560
195: ok 1561
195: ok 1562
195: ok 1563
195: ok 1564
195: ok 1565
195: ok 1566
195: ok 1567
195: ok 1568
195: ok 1569
195: ok 1570
195: ok 1571
195: ok 1572
195: ok 1573
195: ok 1574
195: ok 1575
195: ok 1576
195: ok 1577
195: ok 1578
195: ok 1579
195: ok 1580
195: ok 1581
195: ok 1582
195: ok 1583
195: ok 1584
195: ok 1585
195: ok 1586
195: ok 1587
195: ok 1588
195: ok 1589
195: ok 1590
195: ok 1591
195: ok 1592
195: ok 1593
195: ok 1594
195: ok 1595
195: ok 1596
195: ok 1597
195: ok 1598
195: ok 1599
195: ok 1600
195: ok 1601
195: ok 1602
195: ok 1603
195: ok 1604
195: ok 1605
195: ok 1606
195: ok 1607
195: ok 1608
195: ok 1609
195: ok 1610
195: ok 1611
195: ok 1612
195: ok 1613
195: ok 1614
195: ok 1615
195: ok 1616
195: ok 1617
195: ok 1618
195: ok 1619
195: ok 1620
195: ok 1621
195: ok 1622
195: ok 1623
195: ok 1624
195: ok 1625
195: ok 1626
195: ok 1627
195: ok 1628
195: ok 1629
195: ok 1630
195: ok 1631
195: ok 1632
195: ok 1633
195: ok 1634
195: ok 1635
195: ok 1636
195: ok 1637
195: ok 1638
195: ok 1639
195: ok 1640
195: ok 1641
195: ok 1642
195: ok 1643
195: ok 1644
195: ok 1645
195: ok 1646
195: ok 1647
195: ok 1648
195: ok 1649
195: ok 1650
195: ok 1651
195: ok 1652
195: ok 1653
195: ok 1654
195: ok 1655
195: ok 1656
195: ok 1657
195: ok 1658
195: ok 1659
195: ok 1660
195: ok 1661
195: ok 1662
195: ok 1663
195: ok 1664
195: ok 1665
195: ok 1666
195: ok 1667
195: ok 1668
195: ok 1669
195: ok 1670
195: ok 1671
195: ok 1672
195: ok 1673
195: ok 1674
195: ok 1675
195: ok 1676
195: ok 1677
195: ok 1678
195: ok 1679
195: ok 1680
195: ok 1681
195: ok 1682
195: ok 1683
195: ok 1684
195: ok 1685
195: ok 1686
195: ok 1687
195: ok 1688
195: ok 1689
195: ok 1690
195: ok 1691
195: ok 1692
195: ok 1693
195: ok 1694
195: ok 1695
195: ok 1696
195: ok 1697
195: ok 1698
195: ok 1699
195: ok 1700
195: ok 1701
195: ok 1702
195: ok 1703
195: ok 1704
195: ok 1705
195: ok 1706
195: ok 1707
195: ok 1708
195: ok 1709
195: ok 1710
195: ok 1711
195: ok 1712
195: ok 1713
195: ok 1714
195: ok 1715
195: ok 1716
195: ok 1717
195: ok 1718
195: ok 1719
195: ok 1720
195: ok 1721
195: ok 1722
195: ok 1723
195: ok 1724
195: ok 1725
195: ok 1726
195: ok 1727
195: ok 1728
195: ok 1729
195: ok 1730
195: ok 1731
195: ok 1732
195: ok 1733
195: ok 1734
195: ok 1735
195: ok 1736
195: ok 1737
195: ok 1738
195: ok 1739
195: ok 1740
195: ok 1741
195: ok 1742
195: ok 1743
195: ok 1744
195: ok 1745
195: ok 1746
195: ok 1747
195: ok 1748
195: ok 1749
195: ok 1750
195: ok 1751
195: ok 1752
195: ok 1753
195: ok 1754
195: ok 1755
195: ok 1756
195: ok 1757
195: ok 1758
195: ok 1759
195: ok 1760
195: ok 1761
195: ok 1762
195: ok 1763
195: ok 1764
195: ok 1765
195: ok 1766
195: ok 1767
195: ok 1768
195: ok 1769
195: ok 1770
195: ok 1771
195: ok 1772
195: ok 1773
195: ok 1774
195: ok 1775
195: ok 1776
195: ok 1777
195: ok 1778
195: ok 1779
195: ok 1780
195: ok 1781
195: ok 1782
195: ok 1783
195: ok 1784
195: ok 1785
195: ok 1786
195: ok 1787
195: ok 1788
195: ok 1789
195: ok 1790
195: ok 1791
195: ok 1792
195: ok 1793
195: ok 1794
195: ok 1795
195: ok 1796
195: ok 1797
195: ok 1798
195: ok 1799
195: ok 1800
195: ok 1801
195: ok 1802
195: ok 1803
195: ok 1804
195: ok 1805
195: ok 1806
195: ok 1807
195: ok 1808
195: ok 1809
195: ok 1810
195: ok 1811
195: ok 1812
195: ok 1813
195: ok 1814
195: ok 1815
195: ok 1816
195: ok 1817
195: ok 1818
195: ok 1819
195: ok 1820
195: ok 1821
195: ok 1822
195: ok 1823
195: ok 1824
195: ok 1825
195: ok 1826
195: ok 1827
195: ok 1828
195: ok 1829
195: ok 1830
195: ok 1831
195: ok 1832
195: ok 1833
195: ok 1834
195: ok 1835
195: ok 1836
195: ok 1837
195: ok 1838
195: ok 1839
195: ok 1840
195: ok 1841
195: ok 1842
195: ok 1843
195: ok 1844
195: ok 1845
195: ok 1846
195: ok 1847
195: ok 1848
195: ok 1849
195: ok 1850
195: ok 1851
195: ok 1852
195: ok 1853
195: ok 1854
195: ok 1855
195: ok 1856
195: ok 1857
195: ok 1858
195: ok 1859
195: ok 1860
195: ok 1861
195: ok 1862
195: ok 1863
195: ok 1864
195: ok 1865
195: ok 1866
195: ok 1867
195: ok 1868
195: ok 1869
195: ok 1870
195: ok 1871
195: ok 1872
195: ok 1873
195: ok 1874
195: ok 1875
195: ok 1876
195: ok 1877
195: ok 1878
195: ok 1879
195: ok 1880
195: ok 1881
195: ok 1882
195: ok 1883
195: ok 1884
195: ok 1885
195: ok 1886
195: ok 1887
195: ok 1888
195: ok 1889
195: ok 1890
195: ok 1891
195: ok 1892
195: ok 1893
195: ok 1894
195: ok 1895
195: ok 1896
195: ok 1897
195: ok 1898
195: ok 1899
195: ok 1900
195: ok 1901
195: ok 1902
195: ok 1903
195: ok 1904
195: ok 1905
195: ok 1906
195: ok 1907
195: ok 1908
195: ok 1909
195: ok 1910
195: ok 1911
195: ok 1912
195: ok 1913
195: ok 1914
195: ok 1915
195: ok 1916
195: ok 1917
195: ok 1918
195: ok 1919
195: ok 1920
195: ok 1921
195: ok 1922
195: ok 1923
195: ok 1924
195: ok 1925
195: ok 1926
195: ok 1927
195: ok 1928
195: ok 1929
195: ok 1930
195: ok 1931
195: ok 1932
195: ok 1933
195: ok 1934
195: ok 1935
195: ok 1936
195: ok 1937
195: ok 1938
195: ok 1939
195: ok 1940
195: ok 1941
195: ok 1942
195: ok 1943
195: ok 1944
195: ok 1945
195: ok 1946
195: ok 1947
195: ok 1948
195: ok 1949
195: ok 1950
195: ok 1951
195: ok 1952
195: ok 1953
195: ok 1954
195: ok 1955
195: ok 1956
195: ok 1957
195: ok 1958
195: ok 1959
195: ok 1960
195: ok 1961
195: ok 1962
195: ok 1963
195: ok 1964
195: ok 1965
195: ok 1966
195: ok 1967
195: ok 1968
195: ok 1969
195: ok 1970
195: ok 1971
195: ok 1972
195: ok 1973
195: ok 1974
195: ok 1975
195: ok 1976
195: ok 1977
195: ok 1978
195: ok 1979
195: ok 1980
195: ok 1981
195: ok 1982
195: ok 1983
195: ok 1984
195: ok 1985
195: ok 1986
195: ok 1987
195: ok 1988
195: ok 1989
195: ok 1990
195: ok 1991
195: ok 1992
195: ok 1993
195: ok 1994
195: ok 1995
195: ok 1996
195: ok 1997
195: ok 1998
195: ok 1999
195: ok 2000
195: ok 2001
195: ok 2002
195: ok 2003
195: ok 2004
195: ok 2005
195: ok 2006
195: ok 2007
195: ok 2008
195: ok 2009
195: ok 2010
195: ok 2011
195: ok 2012
195: ok 2013
195: ok 2014
195: ok 2015
195: ok 2016
195: ok 2017
195: ok 2018
195: ok 2019
195: ok 2020
195: ok 2021
195: ok 2022
195: ok 2023
195: ok 2024
195: ok 2025
195: ok 2026
195: ok 2027
195: ok 2028
195: ok 2029
195: ok 2030
195: ok 2031
195: ok 2032
195: ok 2033
195: ok 2034
195: ok 2035
195: ok 2036
195: ok 2037
195: ok 2038
195: ok 2039
195: ok 2040
195: ok 2041
195: ok 2042
195: ok 2043
195: ok 2044
195: ok 2045
195: ok 2046
195: ok 2047
195: ok 2048
195: ok 2049
195: ok 2050
195: ok 2051
195: ok 2052
195: ok 2053
195: ok 2054
195: ok 2055
195: ok 2056
195: ok 2057
195: ok 2058
195: ok 2059
195: ok 2060
195: ok 2061
195: ok 2062
195: ok 2063
195: ok 2064
195: ok 2065
195: ok 2066
195: ok 2067
195: ok 2068
195: ok 2069
195: ok 2070
195: ok 2071
195: ok 2072
195: ok 2073
195: ok 2074
195: ok 2075
195: ok 2076
195: ok 2077
195: ok 2078
195: ok 2079
195: ok 2080
195: ok 2081
195: ok 2082
195: ok 2083
195: ok 2084
195: ok 2085
195: ok 2086
195: ok 2087
195: ok 2088
195: ok 2089
195: ok 2090
195: ok 2091
195: ok 2092
195: ok 2093
195: ok 2094
195: ok 2095
195: ok 2096
195: ok 2097
195: ok 2098
195: ok 2099
195: ok 2100
195: ok 2101
195: ok 2102
195: ok 2103
195: ok 2104
195: ok 2105
195: ok 2106
195: ok 2107
195: ok 2108
195: ok 2109
195: ok 2110
195: ok 2111
195: ok 2112
195: ok 2113
195: ok 2114
195: ok 2115
195: ok 2116
195: ok 2117
195: ok 2118
195: ok 2119
195: ok 2120
195: ok 2121
195: ok 2122
195: ok 2123
195: ok 2124
195: ok 2125
195: ok 2126
195: ok 2127
195: ok 2128
195: ok 2129
195: ok 2130
195: ok 2131
195: ok 2132
195: ok 2133
195: ok 2134
195: ok 2135
195: ok 2136
195: ok 2137
195: ok 2138
195: ok 2139
195: ok 2140
195: ok 2141
195: ok 2142
195: ok 2143
195: ok 2144
195: ok 2145
195: ok 2146
195: ok 2147
195: ok 2148
195: ok 2149
195: ok 2150
195: ok 2151
195: ok 2152
195: ok 2153
195: ok 2154
195: ok 2155
195: ok 2156
195: ok 2157
195: ok 2158
195: ok 2159
195: ok 2160
195: ok 2161
195: ok 2162
195: ok 2163
195: ok 2164
195: ok 2165
195: ok 2166
195: ok 2167
195: ok 2168
195: ok 2169
195: ok 2170
195: ok 2171
195: ok 2172
195: ok 2173
195: ok 2174
195: ok 2175
195: ok 2176
195: ok 2177
195: ok 2178
195: ok 2179
195: ok 2180
195: ok 2181
195: ok 2182
195: ok 2183
195: ok 2184
195: ok 2185
195: ok 2186
195: ok 2187
195: ok 2188
195: ok 2189
195: ok 2190
195: ok 2191
195: ok 2192
195: ok 2193
195: ok 2194
195: ok 2195
195: ok 2196
195: ok 2197
195: ok 2198
195: ok 2199
195: ok 2200
195: ok 2201
195: ok 2202
195: ok 2203
195: ok 2204
195: ok 2205
195: ok 2206
195: ok 2207
195: ok 2208
195: ok 2209
195: ok 2210
195: ok 2211
195: ok 2212
195: ok 2213
195: ok 2214
195: ok 2215
195: ok 2216
195: ok 2217
195: ok 2218
195: ok 2219
195: ok 2220
195: ok 2221
195: ok 2222
195: ok 2223
195: ok 2224
195: ok 2225
195: ok 2226
195: ok 2227
195: ok 2228
195: ok 2229
195: ok 2230
195: ok 2231
195: ok 2232
195: ok 2233
195: ok 2234
195: ok 2235
195: ok 2236
195: ok 2237
195: ok 2238
195: ok 2239
195: ok 2240
195: ok 2241
195: ok 2242
195: ok 2243
195: ok 2244
195: ok 2245
195: ok 2246
195: ok 2247
195: ok 2248
195: ok 2249
195: ok 2250
195: ok 2251
195: ok 2252
195: ok 2253
195: ok 2254
195: ok 2255
195: ok 2256
195: ok 2257
195: ok 2258
195: ok 2259
195: ok 2260
195: ok 2261
195: ok 2262
195: ok 2263
195: ok 2264
195: ok 2265
195: ok 2266
195: ok 2267
195: ok 2268
195: ok 2269
195: ok 2270
195: ok 2271
195: ok 2272
195: ok 2273
195: ok 2274
195: ok 2275
195: ok 2276
195: ok 2277
195: ok 2278
195: ok 2279
195: ok 2280
195: ok 2281
195: ok 2282
195: ok 2283
195: ok 2284
195: ok 2285
195: ok 2286
195: ok 2287
195: ok 2288
195: ok 2289
195: ok 2290
195: ok 2291
195: ok 2292
195: ok 2293
195: ok 2294
195: ok 2295
195: ok 2296
195: ok 2297
195: ok 2298
195: ok 2299
195: ok 2300
195: ok 2301
195: ok 2302
195: ok 2303
195: ok 2304
195: ok 2305
195: ok 2306
195: ok 2307
195: ok 2308
195: ok 2309
195: ok 2310
195: ok 2311
195: ok 2312
195: ok 2313
195: ok 2314
195: ok 2315
195: ok 2316
195: ok 2317
195: ok 2318
195: ok 2319
195: ok 2320
195: ok 2321
195: ok 2322
195: ok 2323
195: ok 2324
195: ok 2325
195: ok 2326
195: ok 2327
195: ok 2328
195: ok 2329
195: ok 2330
195: ok 2331
195: ok 2332
195: ok 2333
195: ok 2334
195: ok 2335
195: ok 2336
195: ok 2337
195: ok 2338
195: ok 2339
195: ok 2340
195: ok 2341
195: ok 2342
195: ok 2343
195: ok 2344
195: ok 2345
195: ok 2346
195: ok 2347
195: ok 2348
195: ok 2349
195: ok 2350
195: ok 2351
195: ok 2352
195: ok 2353
195: ok 2354
195: ok 2355
195: ok 2356
195: ok 2357
195: ok 2358
195: ok 2359
195: ok 2360
195: ok 2361
195: ok 2362
195: ok 2363
195: ok 2364
195: ok 2365
195: ok 2366
195: ok 2367
195: ok 2368
195: ok 2369
195: ok 2370
195: ok 2371
195: ok 2372
195: ok 2373
195: ok 2374
195: ok 2375
195: ok 2376
195: ok 2377
195: ok 2378
195: ok 2379
195: ok 2380
195: ok 2381
195: ok 2382
195: ok 2383
195: ok 2384
195: ok 2385
195: ok 2386
195: ok 2387
195: ok 2388
195: ok 2389
195: ok 2390
195: ok 2391
195: ok 2392
195: ok 2393
195: ok 2394
195: ok 2395
195: ok 2396
195: ok 2397
195: ok 2398
195: ok 2399
195: ok 2400
195: ok 2401
195: ok 2402
195: ok 2403
195: ok 2404
195: ok 2405
195: ok 2406
195: ok 2407
195: ok 2408
195: ok 2409
195: ok 2410
195: ok 2411
195: ok 2412
195: ok 2413
195: ok 2414
195: ok 2415
195: ok 2416
195: ok 2417
195: ok 2418
195: ok 2419
195: ok 2420
195: ok 2421
195: ok 2422
195: ok 2423
195: ok 2424
195: ok 2425
195: ok 2426
195: ok 2427
195: ok 2428
195: ok 2429
195: ok 2430
195: ok 2431
195: ok 2432
195: ok 2433
195: ok 2434
195: ok 2435
195: ok 2436
195: ok 2437
195: ok 2438
195: ok 2439
195: ok 2440
195: ok 2441
195: ok 2442
195: ok 2443
195: ok 2444
195: ok 2445
195: ok 2446
195: ok 2447
195: ok 2448
195: ok 2449
195: ok 2450
195: ok 2451
195: ok 2452
195: ok 2453
195: ok 2454
195: ok 2455
195: ok 2456
195: ok 2457
195: ok 2458
195: ok 2459
195: ok 2460
195: ok 2461
195: ok 2462
195: ok 2463
195: ok 2464
195: ok 2465
195: ok 2466
195: ok 2467
195: ok 2468
195: ok 2469
195: ok 2470
195: ok 2471
195: ok 2472
195: ok 2473
195: ok 2474
195: ok 2475
195: ok 2476
195: ok 2477
195: ok 2478
195: ok 2479
195: ok 2480
195: ok 2481
195: ok 2482
195: ok 2483
195: ok 2484
195: ok 2485
195: ok 2486
195: ok 2487
195: ok 2488
195: ok 2489
195: ok 2490
195: ok 2491
195: ok 2492
195: ok 2493
195: ok 2494
195: ok 2495
195: ok 2496
195: ok 2497
195: ok 2498
195: ok 2499
195: ok 2500
195: ok 2501
195: ok 2502
195: ok 2503
195: ok 2504
195: ok 2505
195: ok 2506
195: ok 2507
195: ok 2508
195: ok 2509
195: ok 2510
195: ok 2511
195: ok 2512
195: ok 2513
195: ok 2514
195: ok 2515
195: ok 2516
195: ok 2517
195: ok 2518
195: ok 2519
195: ok 2520
195: ok 2521
195: ok 2522
195: ok 2523
195: ok 2524
195: ok 2525
195: ok 2526
195: ok 2527
195: ok 2528
195: ok 2529
195: ok 2530
195: ok 2531
195: ok 2532
195: ok 2533
195: ok 2534
195: ok 2535
195: ok 2536
195: ok 2537
195: ok 2538
195: ok 2539
195: ok 2540
195: ok 2541
195: ok 2542
195: ok 2543
195: ok 2544
195: ok 2545
195: ok 2546
195: ok 2547
195: ok 2548
195: ok 2549
195: ok 2550
195: ok 2551
195: ok 2552
195: ok 2553
195: ok 2554
195: ok 2555
195: ok 2556
195: ok 2557
195: ok 2558
195: ok 2559
195: ok 2560
195: ok 2561
195: ok 2562
195: ok 2563
195: ok 2564
195: ok 2565
195: ok 2566
195: ok 2567
195: ok 2568
195: ok 2569
195: ok 2570
195: ok 2571
195: ok 2572
195: ok 2573
195: ok 2574
195: ok 2575
195: ok 2576
195: ok 2577
195: ok 2578
195: ok 2579
195: ok 2580
195: ok 2581
195: ok 2582
195: ok 2583
195: ok 2584
195: ok 2585
195: ok 2586
195: ok 2587
195: ok 2588
195: ok 2589
195: ok 2590
195: ok 2591
195: ok 2592
195: ok 2593
195: ok 2594
195: ok 2595
195: ok 2596
195: ok 2597
195: ok 2598
195: ok 2599
195: ok 2600
195: ok 2601
195: ok 2602
195: ok 2603
195: ok 2604
195: ok 2605
195: ok 2606
195: ok 2607
195: ok 2608
195: ok 2609
195: ok 2610
195: ok 2611
195: ok 2612
195: ok 2613
195: ok 2614
195: ok 2615
195: ok 2616
195: ok 2617
195: ok 2618
195: ok 2619
195: ok 2620
195: ok 2621
195: ok 2622
195: ok 2623
195: ok 2624
195: ok 2625
195: ok 2626
195: ok 2627
195: ok 2628
195: ok 2629
195: ok 2630
195: ok 2631
195: ok 2632
195: ok 2633
195: ok 2634
195: ok 2635
195: ok 2636
195: ok 2637
195: ok 2638
195: ok 2639
195: ok 2640
195: ok 2641
195: ok 2642
195: ok 2643
195: ok 2644
195: ok 2645
195: ok 2646
195: ok 2647
195: ok 2648
195: ok 2649
195: ok 2650
195: ok 2651
195: ok 2652
195: ok 2653
195: ok 2654
195: ok 2655
195: ok 2656
195: ok 2657
195: ok 2658
195: ok 2659
195: ok 2660
195: ok 2661
195: ok 2662
195: ok 2663
195: ok 2664
195: ok 2665
195: ok 2666
195: ok 2667
195: ok 2668
195: ok 2669
195: ok 2670
195: ok 2671
195: ok 2672
195: ok 2673
195: ok 2674
195: ok 2675
195: ok 2676
195: ok 2677
195: ok 2678
195: ok 2679
195: ok 2680
195: ok 2681
195: ok 2682
195: ok 2683
195: ok 2684
195: ok 2685
195: ok 2686
195: ok 2687
195: ok 2688
195: ok 2689
195: ok 2690
195: ok 2691
195: ok 2692
195: ok 2693
195: ok 2694
195: ok 2695
195: ok 2696
195: ok 2697
195: ok 2698
195: ok 2699
195: ok 2700
195: ok 2701
195: ok 2702
195: ok 2703
195: ok 2704
195: ok 2705
195: ok 2706
195: ok 2707
195: ok 2708
195: ok 2709
195: ok 2710
195: ok 2711
195: ok 2712
195: ok 2713
195: ok 2714
195: ok 2715
195: ok 2716
195: ok 2717
195: ok 2718
195: ok 2719
195: ok 2720
195: ok 2721
195: ok 2722
195: ok 2723
195: ok 2724
195: ok 2725
195: ok 2726
195: ok 2727
195: ok 2728
195: ok 2729
195: ok 2730
195: ok 2731
195: ok 2732
195: ok 2733
195: ok 2734
195: ok 2735
195: ok 2736
195: ok 2737
195: ok 2738
195: ok 2739
195: ok 2740
195: ok 2741
195: ok 2742
195: ok 2743
195: ok 2744
195: ok 2745
195: ok 2746
195: ok 2747
195: ok 2748
195: ok 2749
195: ok 2750
195: ok 2751
195: ok 2752
195: ok 2753
195: ok 2754
195: ok 2755
195: ok 2756
195: ok 2757
195: ok 2758
195: ok 2759
195: ok 2760
195: ok 2761
195: ok 2762
195: ok 2763
195: ok 2764
195: ok 2765
195: ok 2766
195: ok 2767
195: ok 2768
195: ok 2769
195: ok 2770
195: ok 2771
195: ok 2772
195: ok 2773
195: ok 2774
195: ok 2775
195: ok 2776
195: ok 2777
195: ok 2778
195: ok 2779
195: ok 2780
195: ok 2781
195: ok 2782
195: ok 2783
195: ok 2784
195: ok 2785
195: ok 2786
195: ok 2787
195: ok 2788
195: ok 2789
195: ok 2790
195: ok 2791
195: ok 2792
195: ok 2793
195: ok 2794
195: ok 2795
195: ok 2796
195: ok 2797
195: ok 2798
195: ok 2799
195: ok 2800
195: ok 2801
195: ok 2802
195: ok 2803
195: ok 2804
195: ok 2805
195: ok 2806
195: ok 2807
195: ok 2808
195: ok 2809
195: ok 2810
195: ok 2811
195: ok 2812
195: ok 2813
195: ok 2814
195: ok 2815
195: ok 2816
195: ok 2817
195: ok 2818
195: ok 2819
195: ok 2820
195: ok 2821
195: ok 2822
195: ok 2823
195: ok 2824
195: ok 2825
195: ok 2826
195: ok 2827
195: ok 2828
195: ok 2829
195: ok 2830
195: ok 2831
195: ok 2832
195: ok 2833
195: ok 2834
195: ok 2835
195: ok 2836
195: ok 2837
195: ok 2838
195: ok 2839
195: ok 2840
195: ok 2841
195: ok 2842
195: ok 2843
195: ok 2844
195: ok 2845
195: ok 2846
195: ok 2847
195: ok 2848
195: ok 2849
195: ok 2850
195: ok 2851
195: ok 2852
195: ok 2853
195: ok 2854
195: ok 2855
195: ok 2856
195: ok 2857
195: ok 2858
195: ok 2859
195: ok 2860
195: ok 2861
195: ok 2862
195: ok 2863
195: ok 2864
195: ok 2865
195: ok 2866
195: ok 2867
195: ok 2868
195: ok 2869
195: ok 2870
195: ok 2871
195: ok 2872
195: ok 2873
195: ok 2874
195: ok 2875
195: ok 2876
195: ok 2877
195: ok 2878
195: ok 2879
195: ok 2880
195: ok 2881
195: ok 2882
195: ok 2883
195: ok 2884
195: ok 2885
195: ok 2886
195: ok 2887
195: ok 2888
195: ok 2889
195: ok 2890
195: ok 2891
195: ok 2892
195: ok 2893
195: ok 2894
195: ok 2895
195: ok 2896
195: ok 2897
195: ok 2898
195: ok 2899
195: ok 2900
195: ok 2901
195: ok 2902
195: ok 2903
195: ok 2904
195: ok 2905
195: ok 2906
195: ok 2907
195: ok 2908
195: ok 2909
195: ok 2910
195: ok 2911
195: ok 2912
195: ok 2913
195: ok 2914
195: ok 2915
195: ok 2916
195: ok 2917
195: ok 2918
195: ok 2919
195: ok 2920
195: ok 2921
195: ok 2922
195: ok 2923
195: ok 2924
195: ok 2925
195: ok 2926
195: ok 2927
195: ok 2928
195: ok 2929
195: ok 2930
195: ok 2931
195: ok 2932
195: ok 2933
195: ok 2934
195: ok 2935
195: ok 2936
195: ok 2937
195: ok 2938
195: ok 2939
195: ok 2940
195: ok 2941
195: ok 2942
195: ok 2943
195: ok 2944
195: ok 2945
195: ok 2946
195: ok 2947
195: ok 2948
195: ok 2949
195: ok 2950
195: ok 2951
195: ok 2952
195: ok 2953
195: ok 2954
195: ok 2955
195: ok 2956
195: ok 2957
195: ok 2958
195: ok 2959
195: ok 2960
195: ok 2961
195: ok 2962
195: ok 2963
195: ok 2964
195: ok 2965
195: ok 2966
195: ok 2967
195: ok 2968
195: ok 2969
195: ok 2970
195: ok 2971
195: ok 2972
195: ok 2973
195: ok 2974
195: ok 2975
195: ok 2976
195: ok 2977
195: ok 2978
195: ok 2979
195: ok 2980
195: ok 2981
195: ok 2982
195: ok 2983
195: ok 2984
195: ok 2985
195: ok 2986
195: ok 2987
195: ok 2988
195: ok 2989
195: ok 2990
195: ok 2991
195: ok 2992
195: ok 2993
195: ok 2994
195: ok 2995
195: ok 2996
195: ok 2997
195: ok 2998
195: ok 2999
195: ok 3000
195: ok 3001
195: ok 3002
195: ok 3003
195: ok 3004
195: ok 3005
195: ok 3006
195: ok 3007
195: ok 3008
195: ok 3009
195: ok 3010
195: ok 3011
195: ok 3012
195: ok 3013
195: ok 3014
195: ok 3015
195: ok 3016
195: ok 3017
195: ok 3018
195: ok 3019
195: ok 3020
195: ok 3021
195: ok 3022
195: ok 3023
195: ok 3024
195: ok 3025
195: ok 3026
195: ok 3027
195: ok 3028
195: ok 3029
195: ok 3030
195: ok 3031
195: ok 3032
195: ok 3033
195: ok 3034
195: ok 3035
195: ok 3036
195: ok 3037
195: ok 3038
195: ok 3039
195: ok 3040
195: ok 3041
195: ok 3042
195: ok 3043
195: ok 3044
195: ok 3045
195: ok 3046
195: ok 3047
195: ok 3048
195: ok 3049
195: ok 3050
195: ok 3051
195: ok 3052
195: ok 3053
195: ok 3054
195: ok 3055
195: ok 3056
195: ok 3057
195: ok 3058
195: ok 3059
195: ok 3060
195: ok 3061
195: ok 3062
195: ok 3063
195: ok 3064
195: ok 3065
195: ok 3066
195: ok 3067
195: ok 3068
195: ok 3069
195: ok 3070
195: ok 3071
195: ok 3072
195: ok 3073
195: ok 3074
195: ok 3075
195: ok 3076
195: ok 3077
195: ok 3078
195: ok 3079
195: ok 3080
195: ok 3081
195: ok 3082
195: ok 3083
195: ok 3084
195: ok 3085
195: ok 3086
195: ok 3087
195: ok 3088
195: ok 3089
195: ok 3090
195: ok 3091
195: ok 3092
195: ok 3093
195: ok 3094
195: ok 3095
195: ok 3096
195: ok 3097
195: ok 3098
195: ok 3099
195: ok 3100
195: ok 3101
195: ok 3102
195: ok 3103
195: ok 3104
195: ok 3105
195: ok 3106
195: ok 3107
195: ok 3108
195: ok 3109
195: ok 3110
195: ok 3111
195: ok 3112
195: ok 3113
195: ok 3114
195: ok 3115
195: ok 3116
195: ok 3117
195: ok 3118
195: ok 3119
195: ok 3120
195: ok 3121
195: ok 3122
195: ok 3123
195: ok 3124
195: ok 3125
195: ok 3126
195: ok 3127
195: ok 3128
195: ok 3129
195: ok 3130
195: ok 3131
195: ok 3132
195: ok 3133
195: ok 3134
195: ok 3135
195: ok 3136
195: ok 3137
195: ok 3138
195: ok 3139
195: ok 3140
195: ok 3141
195: ok 3142
195: ok 3143
195: ok 3144
195: ok 3145
195: ok 3146
195: ok 3147
195: ok 3148
195: ok 3149
195: ok 3150
195: ok 3151
195: ok 3152
195: ok 3153
195: ok 3154
195: ok 3155
195: ok 3156
195: ok 3157
195: ok 3158
195: ok 3159
195: ok 3160
195: ok 3161
195: ok 3162
195: ok 3163
195: ok 3164
195: ok 3165
195: ok 3166
195: ok 3167
195: ok 3168
195: ok 3169
195: ok 3170
195: ok 3171
195: ok 3172
195: ok 3173
195: ok 3174
195: ok 3175
195: ok 3176
195: ok 3177
195: ok 3178
195: ok 3179
195: ok 3180
195: ok 3181
195: ok 3182
195: ok 3183
195: ok 3184
195: ok 3185
195: ok 3186
195: ok 3187
195: ok 3188
195: ok 3189
195: ok 3190
195: ok 3191
195: ok 3192
195: ok 3193
195: ok 3194
195: ok 3195
195: ok 3196
195: ok 3197
195: ok 3198
195: ok 3199
195: ok 3200
195: ok 3201
195: ok 3202
195: ok 3203
195: ok 3204
195: ok 3205
195: ok 3206
195: ok 3207
195: ok 3208
195: ok 3209
195: ok 3210
195: ok 3211
195: ok 3212
195: ok 3213
195: ok 3214
195: ok 3215
195: ok 3216
195: ok 3217
195: ok 3218
195: ok 3219
195: ok 3220
195: ok 3221
195: ok 3222
195: ok 3223
195: ok 3224
195: ok 3225
195: ok 3226
195: ok 3227
195: ok 3228
195: ok 3229
195: ok 3230
195: ok 3231
195: ok 3232
195: ok 3233
195: ok 3234
195: ok 3235
195: ok 3236
195: ok 3237
195: ok 3238
195: ok 3239
195: ok 3240
195: ok 3241
195: ok 3242
195: ok 3243
195: ok 3244
195: ok 3245
195: ok 3246
195: ok 3247
195: ok 3248
195: ok 3249
195: ok 3250
195: ok 3251
195: ok 3252
195: ok 3253
195: ok 3254
195: ok 3255
195: ok 3256
195: ok 3257
195: ok 3258
195: ok 3259
195: ok 3260
195: ok 3261
195: ok 3262
195: ok 3263
195: ok 3264
195: ok 3265
195: ok 3266
195: ok 3267
195: ok 3268
195: ok 3269
195: ok 3270
195: ok 3271
195: ok 3272
195: ok 3273
195: ok 3274
195: ok 3275
195: ok 3276
195: ok 3277
195: ok 3278
195: ok 3279
195: ok 3280
195: ok 3281
195: ok 3282
195: ok 3283
195: ok 3284
195: ok 3285
195: ok 3286
195: ok 3287
195: ok 3288
195: ok 3289
195: ok 3290
195: ok 3291
195: ok 3292
195: ok 3293
195: ok 3294
195: ok 3295
195: ok 3296
195: ok 3297
195: ok 3298
195: ok 3299
195: ok 3300
195: ok 3301
195: ok 3302
195: ok 3303
195: ok 3304
195: ok 3305
195: ok 3306
195: ok 3307
195: ok 3308
195: ok 3309
195: ok 3310
195: ok 3311
195: ok 3312
195: ok 3313
195: ok 3314
195: ok 3315
195: ok 3316
195: ok 3317
195: ok 3318
195: ok 3319
195: ok 3320
195: ok 3321
195: ok 3322
195: ok 3323
195: ok 3324
195: ok 3325
195: ok 3326
195: ok 3327
195: ok 3328
195: ok 3329
195: ok 3330
195: ok 3331
195: ok 3332
195: ok 3333
195: ok 3334
195: ok 3335
195: ok 3336
195: ok 3337
195: ok 3338
195: ok 3339
195: ok 3340
195: ok 3341
195: ok 3342
195: ok 3343
195: ok 3344
195: ok 3345
195: ok 3346
195: ok 3347
195: ok 3348
195: ok 3349
195: ok 3350
195: ok 3351
195: ok 3352
195: ok 3353
195: ok 3354
195: ok 3355
195: ok 3356
195: ok 3357
195: ok 3358
195: ok 3359
195: ok 3360
195: ok 3361
195: ok 3362
195: ok 3363
195: ok 3364
195: ok 3365
195: ok 3366
195: ok 3367
195: ok 3368
195: ok 3369
195: ok 3370
195: ok 3371
195: ok 3372
195: ok 3373
195: ok 3374
195: ok 3375
195: ok 3376
195: ok 3377
195: ok 3378
195: ok 3379
195: ok 3380
195: ok 3381
195: ok 3382
195: ok 3383
195: ok 3384
195: ok 3385
195: ok 3386
195: ok 3387
195: ok 3388
195: ok 3389
195: ok 3390
195: ok 3391
195: ok 3392
195: ok 3393
195: ok 3394
195: ok 3395
195: ok 3396
195: ok 3397
195: ok 3398
195: ok 3399
195: ok 3400
195: ok 3401
195: ok 3402
195: ok 3403
195: ok 3404
195: ok 3405
195: ok 3406
195: ok 3407
195: ok 3408
195: ok 3409
195: ok 3410
195: ok 3411
195: ok 3412
195: ok 3413
195: ok 3414
195: ok 3415
195: ok 3416
195: ok 3417
195: ok 3418
195: ok 3419
195: ok 3420
195: ok 3421
195: ok 3422
195: ok 3423
195: ok 3424
195: ok 3425
195: ok 3426
195: ok 3427
195: ok 3428
195: ok 3429
195: ok 3430
195: ok 3431
195: ok 3432
195: ok 3433
195: ok 3434
195: ok 3435
195: ok 3436
195: ok 3437
195: ok 3438
195: ok 3439
195: ok 3440
195: ok 3441
195: ok 3442
195: ok 3443
195: ok 3444
195: ok 3445
195: ok 3446
195: ok 3447
195: ok 3448
195: ok 3449
195: ok 3450
195: ok 3451
195: ok 3452
195: ok 3453
195: ok 3454
195: ok 3455
195: ok 3456
195: ok 3457
195: ok 3458
195: ok 3459
195: ok 3460
195: ok 3461
195: ok 3462
195: ok 3463
195: ok 3464
195: ok 3465
195: ok 3466
195: ok 3467
195: ok 3468
195: ok 3469
195: ok 3470
195: ok 3471
195: ok 3472
195: ok 3473
195: ok 3474
195: ok 3475
195: ok 3476
195: ok 3477
195: ok 3478
195: ok 3479
195: ok 3480
195: ok 3481
195: ok 3482
195: ok 3483
195: ok 3484
195: ok 3485
195: ok 3486
195: ok 3487
195: ok 3488
195: ok 3489
195: ok 3490
195: ok 3491
195: ok 3492
195: ok 3493
195: ok 3494
195: ok 3495
195: ok 3496
195: ok 3497
195: ok 3498
195: ok 3499
195: ok 3500
195: ok 3501
195: ok 3502
195: ok 3503
195: ok 3504
195: ok 3505
195: ok 3506
195: ok 3507
195: ok 3508
195: ok 3509
195: ok 3510
195: ok 3511
195: ok 3512
195: ok 3513
195: ok 3514
195: ok 3515
195: ok 3516
195: ok 3517
195: ok 3518
195: ok 3519
195: ok 3520
195: ok 3521
195: ok 3522
195: ok 3523
195: ok 3524
195: ok 3525
195: ok 3526
195: ok 3527
195: ok 3528
195: ok 3529
195: ok 3530
195: ok 3531
195: ok 3532
195: ok 3533
195: ok 3534
195: ok 3535
195: ok 3536
195: ok 3537
195: ok 3538
195: ok 3539
195: ok 3540
195: ok 3541
195: ok 3542
195: ok 3543
195: ok 3544
195: ok 3545
195: ok 3546
195: ok 3547
195: ok 3548
195: ok 3549
195: ok 3550
195: ok 3551
195: ok 3552
195: ok 3553
195: ok 3554
195: ok 3555
195: ok 3556
195: ok 3557
195: ok 3558
195: ok 3559
195: ok 3560
195: ok 3561
195: ok 3562
195: ok 3563
195: ok 3564
195: ok 3565
195: ok 3566
195: ok 3567
195: ok 3568
195: ok 3569
195: ok 3570
195: ok 3571
195: ok 3572
195: ok 3573
195: ok 3574
195: ok 3575
195: ok 3576
195: ok 3577
195: ok 3578
195: ok 3579
195: ok 3580
195: ok 3581
195: ok 3582
195: ok 3583
195: ok 3584
195: ok 3585
195: ok 3586
195: ok 3587
195: ok 3588
195: ok 3589
195: ok 3590
195: ok 3591
195: ok 3592
195: ok 3593
195: ok 3594
195: ok 3595
195: ok 3596
195: ok 3597
195: ok 3598
195: ok 3599
195: ok 3600
195: ok 3601
195: ok 3602
195: ok 3603
195: ok 3604
195: ok 3605
195: ok 3606
195: ok 3607
195: ok 3608
195: ok 3609
195: ok 3610
195: ok 3611
195: ok 3612
195: ok 3613
195: ok 3614
195: ok 3615
195: ok 3616
195: ok 3617
195: ok 3618
195: ok 3619
195: ok 3620
195: ok 3621
195: ok 3622
195: ok 3623
195: ok 3624
195: ok 3625
195: ok 3626
195: ok 3627
195: ok 3628
195: ok 3629
195: ok 3630
195: ok 3631
195: ok 3632
195: ok 3633
195: ok 3634
195: ok 3635
195: ok 3636
195: ok 3637
195: ok 3638
195: ok 3639
195: ok 3640
195: ok 3641
195: ok 3642
195: ok 3643
195: ok 3644
195: ok 3645
195: ok 3646
195: ok 3647
195: ok 3648
195: ok 3649
195: ok 3650
195: ok 3651
195: ok 3652
195: ok 3653
195: ok 3654
195: ok 3655
195: ok 3656
195: ok 3657
195: ok 3658
195: ok 3659
195: ok 3660
195: ok 3661
195: ok 3662
195: ok 3663
195: ok 3664
195: ok 3665
195: ok 3666
195: ok 3667
195: ok 3668
195: ok 3669
195: ok 3670
195: ok 3671
195: ok 3672
195: ok 3673
195: ok 3674
195: ok 3675
195: ok 3676
195: ok 3677
195: ok 3678
195: ok 3679
195: ok 3680
195: ok 3681
195: ok 3682
195: ok 3683
195: ok 3684
195: ok 3685
195: ok 3686
195: ok 3687
195: ok 3688
195: ok 3689
195: ok 3690
195: ok 3691
195: ok 3692
195: ok 3693
195: ok 3694
195: ok 3695
195: ok 3696
195: ok 3697
195: ok 3698
195: ok 3699
195: ok 3700
195: ok 3701
195: ok 3702
195: ok 3703
195: ok 3704
195: ok 3705
195: ok 3706
195: ok 3707
195: ok 3708
195: ok 3709
195: ok 3710
195: ok 3711
195: ok 3712
195: ok 3713
195: ok 3714
195: ok 3715
195: ok 3716
195: ok 3717
195: ok 3718
195: ok 3719
195: ok 3720
195: ok 3721
195: ok 3722
195: ok 3723
195: ok 3724
195: ok 3725
195: ok 3726
195: ok 3727
195: ok 3728
195: ok 3729
195: ok 3730
195: ok 3731
195: ok 3732
195: ok 3733
195: ok 3734
195: ok 3735
195: ok 3736
195: ok 3737
195: ok 3738
195: ok 3739
195: ok 3740
195: ok 3741
195: ok 3742
195: ok 3743
195: ok 3744
195: ok 3745
195: ok 3746
195: ok 3747
195: ok 3748
195: ok 3749
195: ok 3750
195: ok 3751
195: ok 3752
195: ok 3753
195: ok 3754
195: ok 3755
195: ok 3756
195: ok 3757
195: ok 3758
195: ok 3759
195: ok 3760
195: ok 3761
195: ok 3762
195: ok 3763
195: ok 3764
195: ok 3765
195: ok 3766
195: ok 3767
195: ok 3768
195: ok 3769
195: ok 3770
195: ok 3771
195: ok 3772
195: ok 3773
195: ok 3774
195: ok 3775
195: ok 3776
195: ok 3777
195: ok 3778
195: ok 3779
195: ok 3780
195: ok 3781
195: ok 3782
195: ok 3783
195: ok 3784
195: ok 3785
195: ok 3786
195: ok 3787
195: ok 3788
195: ok 3789
195: ok 3790
195: ok 3791
195: ok 3792
195: ok 3793
195: ok 3794
195: ok 3795
195: ok 3796
195: ok 3797
195: ok 3798
195: ok 3799
195: ok 3800
195: ok 3801
195: ok 3802
195: ok 3803
195: ok 3804
195: ok 3805
195: ok 3806
195: ok 3807
195: ok 3808
195: ok 3809
195: ok 3810
195: ok 3811
195: ok 3812
195: ok 3813
195: ok 3814
195: ok 3815
195: ok 3816
195: ok 3817
195: ok 3818
195: ok 3819
195: ok 3820
195: ok 3821
195: ok 3822
195: ok 3823
195: ok 3824
195: ok 3825
195: ok 3826
195: ok 3827
195: ok 3828
195: ok 3829
195: ok 3830
195: ok 3831
195: ok 3832
195: ok 3833
195: ok 3834
195: ok 3835
195: ok 3836
195: ok 3837
195: ok 3838
195: ok 3839
195: ok 3840
195: ok 3841
195: ok 3842
195: ok 3843
195: ok 3844
195: ok 3845
195: ok 3846
195: ok 3847
195: ok 3848
195: ok 3849
195: ok 3850
195: ok 3851
195: ok 3852
195: ok 3853
195: ok 3854
195: ok 3855
195: ok 3856
195: ok 3857
195: ok 3858
195: ok 3859
195: ok 3860
195: ok 3861
195: ok 3862
195: ok 3863
195: ok 3864
195: ok 3865
195: ok 3866
195: ok 3867
195: ok 3868
195: ok 3869
195: ok 3870
195: ok 3871
195: ok 3872
195: ok 3873
195: ok 3874
195: ok 3875
195: ok 3876
195: ok 3877
195: ok 3878
195: ok 3879
195: ok 3880
195: ok 3881
195: ok 3882
195: ok 3883
195: ok 3884
195: ok 3885
195: ok 3886
195: ok 3887
195: ok 3888
195: ok 3889
195: ok 3890
195: ok 3891
195: ok 3892
195: ok 3893
195: ok 3894
195: ok 3895
195: ok 3896
195: ok 3897
195: ok 3898
195: ok 3899
195: ok 3900
195: ok 3901
195: ok 3902
195: ok 3903
195: ok 3904
195: ok 3905
195: ok 3906
195: ok 3907
195: ok 3908
195: ok 3909
195: ok 3910
195: ok 3911
195: ok 3912
195: ok 3913
195: ok 3914
195: ok 3915
195: ok 3916
195: ok 3917
195: ok 3918
195: ok 3919
195: ok 3920
195: ok 3921
195: ok 3922
195: ok 3923
195: ok 3924
195: ok 3925
195: ok 3926
195: ok 3927
195: ok 3928
195: ok 3929
195: ok 3930
195: ok 3931
195: ok 3932
195: ok 3933
195: ok 3934
195: ok 3935
195: ok 3936
195: ok 3937
195: ok 3938
195: ok 3939
195: ok 3940
195: ok 3941
195: ok 3942
195: ok 3943
195: ok 3944
195: ok 3945
195: ok 3946
195: ok 3947
195: ok 3948
195: ok 3949
195: ok 3950
195: ok 3951
195: ok 3952
195: ok 3953
195: ok 3954
195: ok 3955
195: ok 3956
195: ok 3957
195: ok 3958
195: ok 3959
195: ok 3960
195: ok 3961
195: ok 3962
195: ok 3963
195: ok 3964
195: ok 3965
195: ok 3966
195: ok 3967
195: ok 3968
195: ok 3969
195: ok 3970
195: ok 3971
195: ok 3972
195: ok 3973
195: ok 3974
195: ok 3975
195: ok 3976
195: ok 3977
195: ok 3978
195: ok 3979
195: ok 3980
195: ok 3981
195: ok 3982
195: ok 3983
195: ok 3984
195: ok 3985
195: ok 3986
195: ok 3987
195: ok 3988
195: ok 3989
195: ok 3990
195: ok 3991
195: ok 3992
195: ok 3993
195: ok 3994
195: ok 3995
195: ok 3996
195: ok 3997
195: ok 3998
195: ok 3999
195: ok 4000
195: ok 4001
195: ok 4002
195: ok 4003
195: ok 4004
195: ok 4005
195: ok 4006
195: ok 4007
195: ok 4008
195: ok 4009
195: ok 4010
195: ok 4011
195: ok 4012
195: ok 4013
195: ok 4014
195: ok 4015
195: ok 4016
195: ok 4017
195: ok 4018
195: ok 4019
195: ok 4020
195: ok 4021
195: ok 4022
195: ok 4023
195: ok 4024
195: ok 4025
195: ok 4026
195: ok 4027
195: ok 4028
195: ok 4029
195: ok 4030
195: ok 4031
195: ok 4032
195: ok 4033
195: ok 4034
195: ok 4035
195: ok 4036
195: ok 4037
195: ok 4038
195: ok 4039
195: ok 4040
195: ok 4041
195: ok 4042
195: ok 4043
195: ok 4044
195: ok 4045
195: ok 4046
195: ok 4047
195: ok 4048
195: ok 4049
195: ok 4050
195: ok 4051
195: ok 4052
195: ok 4053
195: ok 4054
195: ok 4055
195: ok 4056
195: ok 4057
195: ok 4058
195: ok 4059
195: ok 4060
195: ok 4061
195: ok 4062
195: ok 4063
195: ok 4064
195: ok 4065
195: ok 4066
195: ok 4067
195: ok 4068
195: ok 4069
195: ok 4070
195: ok 4071
195: ok 4072
195: ok 4073
195: ok 4074
195: ok 4075
195: ok 4076
195: ok 4077
195: ok 4078
195: ok 4079
195: ok 4080
195: ok 4081
195: ok 4082
195: ok 4083
195: ok 4084
195: ok 4085
195: ok 4086
195: ok 4087
195: ok 4088
195: ok 4089
195: ok 4090
195: ok 4091
195: ok 4092
195: ok 4093
195: ok 4094
195: ok 4095
195: ok 4096
195: ok 4097
195: ok 4098
195: ok 4099
195: ok 4100
195: ok 4101
195: ok 4102
195: ok 4103
195: ok 4104
195: ok 4105
195: ok 4106
195: ok 4107
195: ok 4108
195: ok 4109
195: ok 4110
195: ok 4111
195: ok 4112
195: ok 4113
195: ok 4114
195: ok 4115
195: ok 4116
195: ok 4117
195: ok 4118
195: ok 4119
195: ok 4120
195: ok 4121
195: ok 4122
195: ok 4123
195: ok 4124
195: ok 4125
195: ok 4126
195: ok 4127
195: ok 4128
195: ok 4129
195: ok 4130
195: ok 4131
195: ok 4132
195: ok 4133
195: ok 4134
195: ok 4135
195: ok 4136
195: ok 4137
195: ok 4138
195: ok 4139
195: ok 4140
195: ok 4141
195: ok 4142
195: ok 4143
195: ok 4144
195: ok 4145
195: ok 4146
195: ok 4147
195: ok 4148
195: ok 4149
195: ok 4150
195: ok 4151
195: ok 4152
195: ok 4153
195: ok 4154
195: ok 4155
195: ok 4156
195: ok 4157
195: ok 4158
195: ok 4159
195: ok 4160
195: ok 4161
195: ok 4162
195: ok 4163
195: ok 4164
195: ok 4165
195: ok 4166
195: ok 4167
195: ok 4168
195: ok 4169
195: ok 4170
195: ok 4171
195: ok 4172
195: ok 4173
195: ok 4174
195: ok 4175
195: ok 4176
195: ok 4177
195: ok 4178
195: ok 4179
195: ok 4180
195: ok 4181
195: ok 4182
195: ok 4183
195: ok 4184
195: ok 4185
195: ok 4186
195: ok 4187
195: ok 4188
195: ok 4189
195: ok 4190
195: ok 4191
195: ok 4192
195: ok 4193
195: ok 4194
195: ok 4195
195: ok 4196
195: ok 4197
195: ok 4198
195: ok 4199
195: ok 4200
195: ok 4201
195: ok 4202
195: ok 4203
195: ok 4204
195: ok 4205
195: ok 4206
195: ok 4207
195: ok 4208
195: ok 4209
195: ok 4210
195: ok 4211
195: ok 4212
195: ok 4213
195: ok 4214
195: ok 4215
195: ok 4216
195: ok 4217
195: ok 4218
195: ok 4219
195: ok 4220
195: ok 4221
195: ok 4222
195: ok 4223
195: ok 4224
195: ok 4225
195: ok 4226
195: ok 4227
195: ok 4228
195: ok 4229
195: ok 4230
195: ok 4231
195: ok 4232
195: ok 4233
195: ok 4234
195: ok 4235
195: ok 4236
195: ok 4237
195: ok 4238
195: ok 4239
195: ok 4240
195: ok 4241
195: ok 4242
195: ok 4243
195: ok 4244
195: ok 4245
195: ok 4246
195: ok 4247
195: ok 4248
195: ok 4249
195: ok 4250
195: ok 4251
195: ok 4252
195: ok 4253
195: ok 4254
195: ok 4255
195: ok 4256
195: ok 4257
195: ok 4258
195: ok 4259
195: ok 4260
195: ok 4261
195: ok 4262
195: ok 4263
195: ok 4264
195: ok 4265
195: ok 4266
195: ok 4267
195: ok 4268
195: ok 4269
195: ok 4270
195: ok 4271
195: ok 4272
195: ok 4273
195: ok 4274
195: ok 4275
195: ok 4276
195: ok 4277
195: ok 4278
195: ok 4279
195: ok 4280
195: ok 4281
195: ok 4282
195: ok 4283
195: ok 4284
195: ok 4285
195: ok 4286
195: ok 4287
195: ok 4288
195: ok 4289
195: ok 4290
195: ok 4291
195: ok 4292
195: ok 4293
195: ok 4294
195: ok 4295
195: ok 4296
195: ok 4297
195: ok 4298
195: ok 4299
195: ok 4300
195: ok 4301
195: ok 4302
195: ok 4303
195: ok 4304
195: ok 4305
195: ok 4306
195: ok 4307
195: ok 4308
195: ok 4309
195: ok 4310
195: ok 4311
195: ok 4312
195: ok 4313
195: ok 4314
195: ok 4315
195: ok 4316
195: ok 4317
195: ok 4318
195: ok 4319
195: ok 4320
195: ok 4321
195: ok 4322
195: ok 4323
195: ok 4324
195: ok 4325
195: ok 4326
195: ok 4327
195: ok 4328
195: ok 4329
195: ok 4330
195: ok 4331
195: ok 4332
195: ok 4333
195: ok 4334
195: ok 4335
195: ok 4336
195: ok 4337
195: ok 4338
195: ok 4339
195: ok 4340
195: ok 4341
195: ok 4342
195: ok 4343
195: ok 4344
195: ok 4345
195: ok 4346
195: ok 4347
195: ok 4348
195: ok 4349
195: ok 4350
195: ok 4351
195: ok 4352
195: ok 4353
195: ok 4354
195: ok 4355
195: ok 4356
195: ok 4357
195: ok 4358
195: ok 4359
195: ok 4360
195: ok 4361
195: ok 4362
195: ok 4363
195: ok 4364
195: ok 4365
195: ok 4366
195: ok 4367
195: ok 4368
195: ok 4369
195: ok 4370
195: ok 4371
195: ok 4372
195: ok 4373
195: ok 4374
195: ok 4375
195: ok 4376
195: ok 4377
195: ok 4378
195: ok 4379
195: ok 4380
195: ok 4381
195: ok 4382
195: ok 4383
195: ok 4384
195: ok 4385
195: ok 4386
195: ok 4387
195: ok 4388
195: ok 4389
195: ok 4390
195: ok 4391
195: ok 4392
195: ok 4393
195: ok 4394
195: ok 4395
195: ok 4396
195: ok 4397
195: ok 4398
195: ok 4399
195: ok 4400
195: ok 4401
195: ok 4402
195: ok 4403
195: ok 4404
195: ok 4405
195: ok 4406
195: ok 4407
195: ok 4408
195: ok 4409
195: ok 4410
195: ok 4411
195: ok 4412
195: ok 4413
195: ok 4414
195: ok 4415
195: ok 4416
195: ok 4417
195: ok 4418
195: ok 4419
195: ok 4420
195: ok 4421
195: ok 4422
195: ok 4423
195: ok 4424
195: ok 4425
195: ok 4426
195: ok 4427
195: ok 4428
195: ok 4429
195: ok 4430
195: ok 4431
195: ok 4432
195: ok 4433
195: ok 4434
195: ok 4435
195: ok 4436
195: ok 4437
195: ok 4438
195: ok 4439
195: ok 4440
195: ok 4441
195: ok 4442
195: ok 4443
195: ok 4444
195: ok 4445
195: ok 4446
195: ok 4447
195: ok 4448
195: ok 4449
195: ok 4450
195: ok 4451
195: ok 4452
195: ok 4453
195: ok 4454
195: ok 4455
195: ok 4456
195: ok 4457
195: ok 4458
195: ok 4459
195: ok 4460
195: ok 4461
195: ok 4462
195: ok 4463
195: ok 4464
195: ok 4465
195: ok 4466
195: ok 4467
195: ok 4468
195: ok 4469
195: ok 4470
195: ok 4471
195: ok 4472
195: ok 4473
195: ok 4474
195: ok 4475
195: ok 4476
195: ok 4477
195: ok 4478
195: ok 4479
195: ok 4480
195: ok 4481
195: ok 4482
195: ok 4483
195: ok 4484
195: ok 4485
195: ok 4486
195: ok 4487
195: ok 4488
195: ok 4489
195: ok 4490
195: ok 4491
195: ok 4492
195: ok 4493
195: ok 4494
195: ok 4495
195: ok 4496
195: ok 4497
195: ok 4498
195: ok 4499
195: ok 4500
195: ok 4501
195: ok 4502
195: ok 4503
195: ok 4504
195: ok 4505
195: ok 4506
195: ok 4507
195: ok 4508
195: ok 4509
195: ok 4510
195: ok 4511
195: ok 4512
195: ok 4513
195: ok 4514
195: ok 4515
195: ok 4516
195: ok 4517
195: ok 4518
195: ok 4519
195: ok 4520
195: ok 4521
195: ok 4522
195: ok 4523
195: ok 4524
195: ok 4525
195: ok 4526
195: ok 4527
195: ok 4528
195: ok 4529
195: ok 4530
195: ok 4531
195: ok 4532
195: ok 4533
195: ok 4534
195: ok 4535
195: ok 4536
195: ok 4537
195: ok 4538
195: ok 4539
195: ok 4540
195: ok 4541
195: ok 4542
195: ok 4543
195: ok 4544
195: ok 4545
195: ok 4546
195: ok 4547
195: ok 4548
195: ok 4549
195: ok 4550
195: ok 4551
195: ok 4552
195: ok 4553
195: ok 4554
195: ok 4555
195: ok 4556
195: ok 4557
195: ok 4558
195: ok 4559
195: ok 4560
195: ok 4561
195: ok 4562
195: ok 4563
195: ok 4564
195: ok 4565
195: ok 4566
195: ok 4567
195: ok 4568
195: ok 4569
195: ok 4570
195: ok 4571
195: ok 4572
195: ok 4573
195: ok 4574
195: ok 4575
195: ok 4576
195: ok 4577
195: ok 4578
195: ok 4579
195: ok 4580
195: ok 4581
195: ok 4582
195: ok 4583
195: ok 4584
195: ok 4585
195: ok 4586
195: ok 4587
195: ok 4588
195: ok 4589
195: ok 4590
195: ok 4591
195: ok 4592
195: ok 4593
195: ok 4594
195: ok 4595
195: ok 4596
195: ok 4597
195: ok 4598
195: ok 4599
195: ok 4600
195: ok 4601
195: ok 4602
195: ok 4603
195: ok 4604
195: ok 4605
195: ok 4606
195: ok 4607
195: ok 4608
195: ok 4609
195: ok 4610
195: ok 4611
195: ok 4612
195: ok 4613
195: ok 4614
195: ok 4615
195: ok 4616
195: ok 4617
195: ok 4618
195: ok 4619
195: ok 4620
195: ok 4621
195: ok 4622
195: ok 4623
195: ok 4624
195: ok 4625
195: ok 4626
195: ok 4627
195: ok 4628
195: ok 4629
195: ok 4630
195: ok 4631
195: ok 4632
195: ok 4633
195: ok 4634
195: ok 4635
195: ok 4636
195: ok 4637
195: ok 4638
195: ok 4639
195: ok 4640
195: ok 4641
195: ok 4642
195: ok 4643
195: ok 4644
195: ok 4645
195: ok 4646
195: ok 4647
195: ok 4648
195: ok 4649
195: ok 4650
195: ok 4651
195: ok 4652
195: ok 4653
195: ok 4654
195: ok 4655
195: ok 4656
195: ok 4657
195: ok 4658
195: ok 4659
195: ok 4660
195: ok 4661
195: ok 4662
195: ok 4663
195: ok 4664
195: ok 4665
195: ok 4666
195: ok 4667
195: ok 4668
195: ok 4669
195: ok 4670
195: ok 4671
195: ok 4672
195: ok 4673
195: ok 4674
195: ok 4675
195: ok 4676
195: ok 4677
195: ok 4678
195: ok 4679
195: ok 4680
195: ok 4681
195: ok 4682
195: ok 4683
195: ok 4684
195: ok 4685
195: ok 4686
195: ok 4687
195: ok 4688
195: ok 4689
195: ok 4690
195: ok 4691
195: ok 4692
195: ok 4693
195: ok 4694
195: ok 4695
195: ok 4696
195: ok 4697
195: ok 4698
195: ok 4699
195: ok 4700
195: ok 4701
195: ok 4702
195: ok 4703
195: ok 4704
195: ok 4705
195: ok 4706
195: ok 4707
195: ok 4708
195: ok 4709
195: ok 4710
195: ok 4711
195: ok 4712
195: ok 4713
195: ok 4714
195: ok 4715
195: ok 4716
195: ok 4717
195: ok 4718
195: ok 4719
195: ok 4720
195: ok 4721
195: ok 4722
195: ok 4723
195: ok 4724
195: ok 4725
195: ok 4726
195: ok 4727
195: ok 4728
195: ok 4729
195: ok 4730
195: ok 4731
195: ok 4732
195: ok 4733
195: ok 4734
195: ok 4735
195: ok 4736
195: ok 4737
195: ok 4738
195: ok 4739
195: ok 4740
195: ok 4741
195: ok 4742
195: ok 4743
195: ok 4744
195: ok 4745
195: ok 4746
195: ok 4747
195: ok 4748
195: ok 4749
195: ok 4750
195: ok 4751
195: ok 4752
195: ok 4753
195: ok 4754
195: ok 4755
195: ok 4756
195: ok 4757
195: ok 4758
195: ok 4759
195: ok 4760
195: ok 4761
195: ok 4762
195: ok 4763
195: ok 4764
195: ok 4765
195: ok 4766
195: ok 4767
195: ok 4768
195: ok 4769
195: ok 4770
195: ok 4771
195: ok 4772
195: ok 4773
195: ok 4774
195: ok 4775
195: ok 4776
195: ok 4777
195: ok 4778
195: ok 4779
195: ok 4780
195: ok 4781
195: ok 4782
195: ok 4783
195: ok 4784
195: ok 4785
195: ok 4786
195: ok 4787
195: ok 4788
195: ok 4789
195: ok 4790
195: ok 4791
195: ok 4792
195: ok 4793
195: ok 4794
195: ok 4795
195: ok 4796
195: ok 4797
195: ok 4798
195: ok 4799
195: ok 4800
195: ok 4801
195: ok 4802
195: ok 4803
195: ok 4804
195: ok 4805
195: ok 4806
195: ok 4807
195: ok 4808
195: ok 4809
195: ok 4810
195: ok 4811
195: ok 4812
195: ok 4813
195: ok 4814
195: ok 4815
195: ok 4816
195: ok 4817
195: ok 4818
195: ok 4819
195: ok 4820
195: ok 4821
195: ok 4822
195: ok 4823
195: ok 4824
195: ok 4825
195: ok 4826
195: ok 4827
195: ok 4828
195: ok 4829
195: ok 4830
195: ok 4831
195: ok 4832
195: ok 4833
195: ok 4834
195: ok 4835
195: ok 4836
195: ok 4837
195: ok 4838
195: ok 4839
195: ok 4840
195: ok 4841
195: ok 4842
195: ok 4843
195: ok 4844
195: ok 4845
195: ok 4846
195: ok 4847
195: ok 4848
195: ok 4849
195: ok 4850
195: ok 4851
195: ok 4852
195: ok 4853
195: ok 4854
195: ok 4855
195: ok 4856
195: ok 4857
195: ok 4858
195: ok 4859
195: ok 4860
195: ok 4861
195: ok 4862
195: ok 4863
195: ok 4864
195: ok 4865
195: ok 4866
195: ok 4867
195: ok 4868
195: ok 4869
195: ok 4870
195: ok 4871
195: ok 4872
195: ok 4873
195: ok 4874
195: ok 4875
195: ok 4876
195: ok 4877
195: ok 4878
195: ok 4879
195: ok 4880
195: ok 4881
195: ok 4882
195: ok 4883
195: ok 4884
195: ok 4885
195: ok 4886
195: ok 4887
195: ok 4888
195: ok 4889
195: ok 4890
195: ok 4891
195: ok 4892
195: ok 4893
195: ok 4894
195: ok 4895
195: ok 4896
195: ok 4897
195: ok 4898
195: ok 4899
195: ok 4900
195: ok 4901
195: ok 4902
195: ok 4903
195: ok 4904
195: ok 4905
195: ok 4906
195: ok 4907
195: ok 4908
195: ok 4909
195: ok 4910
195: ok 4911
195: ok 4912
195: ok 4913
195: ok 4914
195: ok 4915
195: ok 4916
195: ok 4917
195: ok 4918
195: ok 4919
195: ok 4920
195: ok 4921
195: ok 4922
195: ok 4923
195: ok 4924
195: ok 4925
195: ok 4926
195: ok 4927
195: ok 4928
195: ok 4929
195: ok 4930
195: ok 4931
195: ok 4932
195: ok 4933
195: ok 4934
195: ok 4935
195: ok 4936
195: ok 4937
195: ok 4938
195: ok 4939
195: ok 4940
195: ok 4941
195: ok 4942
195: ok 4943
195: ok 4944
195: ok 4945
195: ok 4946
195: ok 4947
195: ok 4948
195: ok 4949
195: ok 4950
195: ok 4951
195: ok 4952
195: ok 4953
195: ok 4954
195: ok 4955
195: ok 4956
195: ok 4957
195: ok 4958
195: ok 4959
195: ok 4960
195: ok 4961
195: ok 4962
195: ok 4963
195: ok 4964
195: ok 4965
195: ok 4966
195: ok 4967
195: ok 4968
195: ok 4969
195: ok 4970
195: ok 4971
195: ok 4972
195: ok 4973
195: ok 4974
195: ok 4975
195: ok 4976
195: ok 4977
195: ok 4978
195: ok 4979
195: ok 4980
195: ok 4981
195: ok 4982
195: ok 4983
195: ok 4984
195: ok 4985
195: ok 4986
195: ok 4987
195: ok 4988
195: ok 4989
195: ok 4990
195: ok 4991
195: ok 4992
195: ok 4993
195: ok 4994
195: ok 4995
195: ok 4996
195: ok 4997
195: ok 4998
195: ok 4999
195: ok 5000
195: ok 5001
195: ok 5002
195: ok 5003
195: ok 5004
195: ok 5005
195: ok 5006
195: ok 5007
195: ok 5008
195: ok 5009
195: ok 5010
195: ok 5011
195: ok 5012
195: ok 5013
195: ok 5014
195: ok 5015
195: ok 5016
195: ok 5017
195: ok 5018
195: ok 5019
195: ok 5020
195: ok 5021
195: ok 5022
195: ok 5023
195: ok 5024
195: ok 5025
195: ok 5026
195: ok 5027
195: ok 5028
195: ok 5029
195: ok 5030
195: ok 5031
195: ok 5032
195: ok 5033
195: ok 5034
195: ok 5035
195: ok 5036
195: ok 5037
195: ok 5038
195: ok 5039
195: ok 5040
195: ok 5041
195: ok 5042
195: ok 5043
195: ok 5044
195: ok 5045
195: ok 5046
195: ok 5047
195: ok 5048
195: ok 5049
195: ok 5050
195: ok 5051
195: ok 5052
195: ok 5053
195: ok 5054
195: ok 5055
195: ok 5056
195: ok 5057
195: ok 5058
195: ok 5059
195: ok 5060
195: ok 5061
195: ok 5062
195: ok 5063
195: ok 5064
195: ok 5065
195: ok 5066
195: ok 5067
195: ok 5068
195: ok 5069
195: ok 5070
195: ok 5071
195: ok 5072
195: ok 5073
195: ok 5074
195: ok 5075
195: ok 5076
195: ok 5077
195: ok 5078
195: ok 5079
195: ok 5080
195: ok 5081
195: ok 5082
195: ok 5083
195: ok 5084
195: ok 5085
195: ok 5086
195: ok 5087
195: ok 5088
195: ok 5089
195: ok 5090
195: ok 5091
195: ok 5092
195: ok 5093
195: ok 5094
195: ok 5095
195: ok 5096
195: ok 5097
195: ok 5098
195: ok 5099
195: ok 5100
195: ok 5101
195: ok 5102
195: ok 5103
195: ok 5104
195: ok 5105
195: ok 5106
195: ok 5107
195: ok 5108
195: ok 5109
195: ok 5110
195: ok 5111
195: ok 5112
195: ok 5113
195: ok 5114
195: ok 5115
195: ok 5116
195: ok 5117
195: ok 5118
195: ok 5119
195: ok 5120
195: ok 5121
195: ok 5122
195: ok 5123
195: ok 5124
195: ok 5125
195: ok 5126
195: ok 5127
195: ok 5128
195: ok 5129
195: ok 5130
195: ok 5131
195: ok 5132
195: ok 5133
195: ok 5134
195: ok 5135
195: ok 5136
195: ok 5137
195: ok 5138
195: ok 5139
195: ok 5140
195: ok 5141
195: ok 5142
195: ok 5143
195: ok 5144
195: ok 5145
195: ok 5146
195: ok 5147
195: ok 5148
195: ok 5149
195: ok 5150
195: ok 5151
195: ok 5152
195: ok 5153
195: ok 5154
195: ok 5155
195: ok 5156
195: ok 5157
195: ok 5158
195: ok 5159
195: ok 5160
195: ok 5161
195: ok 5162
195: ok 5163
195: ok 5164
195: ok 5165
195: ok 5166
195: ok 5167
195: ok 5168
195: ok 5169
195: ok 5170
195: ok 5171
195: ok 5172
195: ok 5173
195: ok 5174
195: ok 5175
195: ok 5176
195: ok 5177
195: ok 5178
195: ok 5179
195: ok 5180
195: ok 5181
195: ok 5182
195: ok 5183
195: ok 5184
195: ok 5185
195: ok 5186
195: ok 5187
195: ok 5188
195: ok 5189
195: ok 5190
195: ok 5191
195: ok 5192
195: ok 5193
195: ok 5194
195: ok 5195
195: ok 5196
195: ok 5197
195: ok 5198
195: ok 5199
195: ok 5200
195: ok 5201
195: ok 5202
195: ok 5203
195: ok 5204
195: ok 5205
195: ok 5206
195: ok 5207
195: ok 5208
195: ok 5209
195: ok 5210
195: ok 5211
195: ok 5212
195: ok 5213
195: ok 5214
195: ok 5215
195: ok 5216
195: ok 5217
195: ok 5218
195: ok 5219
195: ok 5220
195: ok 5221
195: ok 5222
195: ok 5223
195: ok 5224
195: ok 5225
195: ok 5226
195: ok 5227
195: ok 5228
195: ok 5229
195: ok 5230
195: ok 5231
195: ok 5232
195: ok 5233
195: ok 5234
195: ok 5235
195: ok 5236
195: ok 5237
195: ok 5238
195: ok 5239
195: ok 5240
195: ok 5241
195: ok 5242
195: ok 5243
195: ok 5244
195: ok 5245
195: ok 5246
195: ok 5247
195: ok 5248
195: ok 5249
195: ok 5250
195: ok 5251
195: ok 5252
195: ok 5253
195: ok 5254
195: ok 5255
195: ok 5256
195: ok 5257
195: ok 5258
195: ok 5259
195: ok 5260
195: ok 5261
195: ok 5262
195: ok 5263
195: ok 5264
195: ok 5265
195: ok 5266
195: ok 5267
195: ok 5268
195: ok 5269
195: ok 5270
195: ok 5271
195: ok 5272
195: ok 5273
195: ok 5274
195: ok 5275
195: ok 5276
195: ok 5277
195: ok 5278
195: ok 5279
195: ok 5280
195: ok 5281
195: ok 5282
195: ok 5283
195: ok 5284
195: ok 5285
195: ok 5286
195: ok 5287
195: ok 5288
195: ok 5289
195: ok 5290
195: ok 5291
195: ok 5292
195: ok 5293
195: ok 5294
195: ok 5295
195: ok 5296
195: ok 5297
195: ok 5298
195: ok 5299
195: ok 5300
195: ok 5301
195: ok 5302
195: ok 5303
195: ok 5304
195: ok 5305
195: ok 5306
195: ok 5307
195: ok 5308
195: ok 5309
195: ok 5310
195: ok 5311
195: ok 5312
195: ok 5313
195: ok 5314
195: ok 5315
195: ok 5316
195: ok 5317
195: ok 5318
195: ok 5319
195: ok 5320
195: ok 5321
195: ok 5322
195: ok 5323
195: ok 5324
195: ok 5325
195: ok 5326
195: ok 5327
195: ok 5328
195: ok 5329
195: ok 5330
195: ok 5331
195: ok 5332
195: ok 5333
195: ok 5334
195: ok 5335
195: ok 5336
195: ok 5337
195: ok 5338
195: ok 5339
195: ok 5340
195: ok 5341
195: ok 5342
195: ok 5343
195: ok 5344
195: ok 5345
195: ok 5346
195: ok 5347
195: ok 5348
195: ok 5349
195: ok 5350
195: ok 5351
195: ok 5352
195: ok 5353
195: ok 5354
195: ok 5355
195: ok 5356
195: ok 5357
195: ok 5358
195: ok 5359
195: ok 5360
195: ok 5361
195: ok 5362
195: ok 5363
195: ok 5364
195: ok 5365
195: ok 5366
195: ok 5367
195: ok 5368
195: ok 5369
195: ok 5370
195: ok 5371
195: ok 5372
195: ok 5373
195: ok 5374
195: ok 5375
195: ok 5376
195: ok 5377
195: ok 5378
195: ok 5379
195: ok 5380
195: ok 5381
195: ok 5382
195: ok 5383
195: ok 5384
195: ok 5385
195: ok 5386
195: ok 5387
195: ok 5388
195: ok 5389
195: ok 5390
195: ok 5391
195: ok 5392
195: ok 5393
195: ok 5394
195: ok 5395
195: ok 5396
195: ok 5397
195: ok 5398
195: ok 5399
195: ok 5400
195: ok 5401
195: ok 5402
195: ok 5403
195: ok 5404
195: ok 5405
195: ok 5406
195: ok 5407
195: ok 5408
195: ok 5409
195: ok 5410
195: ok 5411
195: ok 5412
195: ok 5413
195: ok 5414
195: ok 5415
195: ok 5416
195: ok 5417
195: ok 5418
195: ok 5419
195: ok 5420
195: ok 5421
195: ok 5422
195: ok 5423
195: ok 5424
195: ok 5425
195: ok 5426
195: ok 5427
195: ok 5428
195: ok 5429
195: ok 5430
195: ok 5431
195: ok 5432
195: ok 5433
195: ok 5434
195: ok 5435
195: ok 5436
195: ok 5437
195: ok 5438
195: ok 5439
195: ok 5440
195: ok 5441
195: ok 5442
195: ok 5443
195: ok 5444
195: ok 5445
195: ok 5446
195: ok 5447
195: ok 5448
195: ok 5449
195: ok 5450
195: ok 5451
195: ok 5452
195: ok 5453
195: ok 5454
195: ok 5455
195: ok 5456
195: ok 5457
195: ok 5458
195: ok 5459
195: ok 5460
195: ok 5461
195: ok 5462
195: ok 5463
195: ok 5464
195: ok 5465
195: ok 5466
195: ok 5467
195: ok 5468
195: ok 5469
195: ok 5470
195: ok 5471
195: ok 5472
195: ok 5473
195: ok 5474
195: ok 5475
195: ok 5476
195: ok 5477
195: ok 5478
195: ok 5479
195: ok 5480
195: ok 5481
195: ok 5482
195: ok 5483
195: ok 5484
195: ok 5485
195: ok 5486
195: ok 5487
195: ok 5488
195: ok 5489
195: ok 5490
195: ok 5491
195: ok 5492
195: ok 5493
195: ok 5494
195: ok 5495
195: ok 5496
195: ok 5497
195: ok 5498
195: ok 5499
195: ok 5500
195: ok 5501
195: ok 5502
195: ok 5503
195: ok 5504
195: ok 5505
195: ok 5506
195: ok 5507
195: ok 5508
195: ok 5509
195: ok 5510
195: ok 5511
195: ok 5512
195: ok 5513
195: ok 5514
195: ok 5515
195: ok 5516
195: ok 5517
195: ok 5518
195: ok 5519
195: ok 5520
195: ok 5521
195: ok 5522
195: ok 5523
195: ok 5524
195: ok 5525
195: ok 5526
195: ok 5527
195: ok 5528
195: ok 5529
195: ok 5530
195: ok 5531
195: ok 5532
195: ok 5533
195: ok 5534
195: ok 5535
195: ok 5536
195: ok 5537
195: ok 5538
195: ok 5539
195: ok 5540
195: ok 5541
195: ok 5542
195: ok 5543
195: ok 5544
195: ok 5545
195: ok 5546
195: ok 5547
195: ok 5548
195: ok 5549
195: ok 5550
195: ok 5551
195: ok 5552
195: ok 5553
195: ok 5554
195: ok 5555
195: ok 5556
195: ok 5557
195: ok 5558
195: ok 5559
195: ok 5560
195: ok 5561
195: ok 5562
195: ok 5563
195: ok 5564
195: ok 5565
195: ok 5566
195: ok 5567
195: ok 5568
195: ok 5569
195: ok 5570
195: ok 5571
195: ok 5572
195: ok 5573
195: ok 5574
195: ok 5575
195: ok 5576
195: ok 5577
195: ok 5578
195: ok 5579
195: ok 5580
195: ok 5581
195: ok 5582
195: ok 5583
195: ok 5584
195: ok 5585
195: ok 5586
195: ok 5587
195: ok 5588
195: ok 5589
195: ok 5590
195: ok 5591
195: ok 5592
195: ok 5593
195: ok 5594
195: ok 5595
195: ok 5596
195: ok 5597
195: ok 5598
195: ok 5599
195: ok 5600
195: ok 5601
195: ok 5602
195: ok 5603
195: ok 5604
195: ok 5605
195: ok 5606
195: ok 5607
195: ok 5608
195: ok 5609
195: ok 5610
195: ok 5611
195: ok 5612
195: ok 5613
195: ok 5614
195: ok 5615
195: ok 5616
195: ok 5617
195: ok 5618
195: ok 5619
195: ok 5620
195: ok 5621
195: ok 5622
195: ok 5623
195: ok 5624
195: ok 5625
195: ok 5626
195: ok 5627
195: ok 5628
195: ok 5629
195: ok 5630
195: ok 5631
195: ok 5632
195: ok 5633
195: ok 5634
195: ok 5635
195: ok 5636
195: ok 5637
195: ok 5638
195: ok 5639
195: ok 5640
195: ok 5641
195: ok 5642
195: ok 5643
195: ok 5644
195: ok 5645
195: ok 5646
195: ok 5647
195: ok 5648
195: ok 5649
195: ok 5650
195: ok 5651
195: ok 5652
195: ok 5653
195: ok 5654
195: ok 5655
195: ok 5656
195: ok 5657
195: ok 5658
195: ok 5659
195: ok 5660
195: ok 5661
195: ok 5662
195: ok 5663
195: ok 5664
195: ok 5665
195: ok 5666
195: ok 5667
195: ok 5668
195: ok 5669
195: ok 5670
195: ok 5671
195: ok 5672
195: ok 5673
195: ok 5674
195: ok 5675
195: ok 5676
195: ok 5677
195: ok 5678
195: ok 5679
195: ok 5680
195: ok 5681
195: ok 5682
195: ok 5683
195: ok 5684
195: ok 5685
195: ok 5686
195: ok 5687
195: ok 5688
195: ok 5689
195: ok 5690
195: ok 5691
195: ok 5692
195: ok 5693
195: ok 5694
195: ok 5695
195: ok 5696
195: ok 5697
195: ok 5698
195: ok 5699
195: ok 5700
195: ok 5701
195: ok 5702
195: ok 5703
195: ok 5704
195: ok 5705
195: ok 5706
195: ok 5707
195: ok 5708
195: ok 5709
195: ok 5710
195: ok 5711
195: ok 5712
195: ok 5713
195: ok 5714
195: ok 5715
195: ok 5716
195: ok 5717
195: ok 5718
195: ok 5719
195: ok 5720
195: ok 5721
195: ok 5722
195: ok 5723
195: ok 5724
195: ok 5725
195: ok 5726
195: ok 5727
195: ok 5728
195: ok 5729
195: ok 5730
195: ok 5731
195: ok 5732
195: ok 5733
195: ok 5734
195: ok 5735
195: ok 5736
195: ok 5737
195: ok 5738
195: ok 5739
195: ok 5740
195: ok 5741
195: ok 5742
195: ok 5743
195: ok 5744
195: ok 5745
195: ok 5746
195: ok 5747
195: ok 5748
195: ok 5749
195: ok 5750
195: ok 5751
195: ok 5752
195: ok 5753
195: ok 5754
195: ok 5755
195: ok 5756
195: ok 5757
195: ok 5758
195: ok 5759
195: ok 5760
195: ok 5761
195: ok 5762
195: ok 5763
195: ok 5764
195: ok 5765
195: ok 5766
195: ok 5767
195: ok 5768
195: ok 5769
195: ok 5770
195: ok 5771
195: ok 5772
195: ok 5773
195: ok 5774
195: ok 5775
195: ok 5776
195: ok 5777
195: ok 5778
195: ok 5779
195: ok 5780
195: ok 5781
195: ok 5782
195: ok 5783
195: ok 5784
195: ok 5785
195: ok 5786
195: ok 5787
195: ok 5788
195: ok 5789
195: ok 5790
195: ok 5791
195: ok 5792
195: ok 5793
195: ok 5794
195: ok 5795
195: ok 5796
195: ok 5797
195: ok 5798
195: ok 5799
195: ok 5800
195: ok 5801
195: ok 5802
195: ok 5803
195: ok 5804
195: ok 5805
195: ok 5806
195: ok 5807
195: ok 5808
195: ok 5809
195: ok 5810
195: ok 5811
195: ok 5812
195: ok 5813
195: ok 5814
195: ok 5815
195: ok 5816
195: ok 5817
195: ok 5818
195: ok 5819
195: ok 5820
195: ok 5821
195: ok 5822
195: ok 5823
195: ok 5824
195: ok 5825
195: ok 5826
195: ok 5827
195: ok 5828
195: ok 5829
195: ok 5830
195: ok 5831
195: ok 5832
195: ok 5833
195: ok 5834
195: ok 5835
195: ok 5836
195: ok 5837
195: ok 5838
195: ok 5839
195: ok 5840
195: ok 5841
195: ok 5842
195: ok 5843
195: ok 5844
195: ok 5845
195: ok 5846
195: ok 5847
195: ok 5848
195: ok 5849
195: ok 5850
195: ok 5851
195: ok 5852
195: ok 5853
195: ok 5854
195: ok 5855
195: ok 5856
195: ok 5857
195: ok 5858
195: ok 5859
195: ok 5860
195: ok 5861
195: ok 5862
195: ok 5863
195: ok 5864
195: ok 5865
195: ok 5866
195: ok 5867
195: ok 5868
195: ok 5869
195: ok 5870
195: ok 5871
195: ok 5872
195: ok 5873
195: ok 5874
195: ok 5875
195: ok 5876
195: ok 5877
195: ok 5878
195: ok 5879
195: ok 5880
195: ok 5881
195: ok 5882
195: ok 5883
195: ok 5884
195: ok 5885
195: ok 5886
195: ok 5887
195: ok 5888
195: ok 5889
195: ok 5890
195: ok 5891
195: ok 5892
195: ok 5893
195: ok 5894
195: ok 5895
195: ok 5896
195: ok 5897
195: ok 5898
195: ok 5899
195: ok 5900
195: ok 5901
195: ok 5902
195: ok 5903
195: ok 5904
195: ok 5905
195: ok 5906
195: ok 5907
195: ok 5908
195: ok 5909
195: ok 5910
195: ok 5911
195: ok 5912
195: ok 5913
195: ok 5914
195: ok 5915
195: ok 5916
195: ok 5917
195: ok 5918
195: ok 5919
195: ok 5920
195: ok 5921
195: ok 5922
195: ok 5923
195: ok 5924
195: ok 5925
195: ok 5926
195: ok 5927
195: ok 5928
195: ok 5929
195: ok 5930
195: ok 5931
195: ok 5932
195: ok 5933
195: ok 5934
195: ok 5935
195: ok 5936
195: ok 5937
195: ok 5938
195: ok 5939
195: ok 5940
195: ok 5941
195: ok 5942
195: ok 5943
195: ok 5944
195: ok 5945
195: ok 5946
195: ok 5947
195: ok 5948
195: ok 5949
195: ok 5950
195: ok 5951
195: ok 5952
195: ok 5953
195: ok 5954
195: ok 5955
195: ok 5956
195: ok 5957
195: ok 5958
195: ok 5959
195: ok 5960
195: ok 5961
195: ok 5962
195: ok 5963
195: ok 5964
195: ok 5965
195: ok 5966
195: ok 5967
195: ok 5968
195: ok 5969
195: ok 5970
195: ok 5971
195: ok 5972
195: ok 5973
195: ok 5974
195: ok 5975
195: ok 5976
195: ok 5977
195: ok 5978
195: ok 5979
195: ok 5980
195: ok 5981
195: ok 5982
195: ok 5983
195: ok 5984
195: ok 5985
195: ok 5986
195: ok 5987
195: ok 5988
195: ok 5989
195: ok 5990
195: ok 5991
195: ok 5992
195: ok 5993
195: ok 5994
195: ok 5995
195: ok 5996
195: ok 5997
195: ok 5998
195: ok 5999
195: ok 6000
195: ok 6001
195: ok 6002
195: ok 6003
195: ok 6004
195: ok 6005
195: ok 6006
195: ok 6007
195: ok 6008
195: ok 6009
195: ok 6010
195: ok 6011
195: ok 6012
195: ok 6013
195: ok 6014
195: ok 6015
195: ok 6016
195: ok 6017
195: ok 6018
195: ok 6019
195: ok 6020
195: ok 6021
195: ok 6022
195: ok 6023
195: ok 6024
195: ok 6025
195: ok 6026
195: ok 6027
195: ok 6028
195: ok 6029
195: ok 6030
195: ok 6031
195: ok 6032
195: ok 6033
195: ok 6034
195: ok 6035
195: ok 6036
195: ok 6037
195: ok 6038
195: ok 6039
195: ok 6040
195: ok 6041
195: ok 6042
195: ok 6043
195: ok 6044
195: ok 6045
195: ok 6046
195: ok 6047
195: ok 6048
195: ok 6049
195: ok 6050
195: ok 6051
195: ok 6052
195: ok 6053
195: ok 6054
195: ok 6055
195: ok 6056
195: ok 6057
195: ok 6058
195: ok 6059
195: ok 6060
195: ok 6061
195: ok 6062
195: ok 6063
195: ok 6064
195: ok 6065
195: ok 6066
195: ok 6067
195: ok 6068
195: ok 6069
195: ok 6070
195: ok 6071
195: ok 6072
195: ok 6073
195: ok 6074
195: ok 6075
195: ok 6076
195: ok 6077
195: ok 6078
195: ok 6079
195: ok 6080
195: ok 6081
195: ok 6082
195: ok 6083
195: ok 6084
195: ok 6085
195: ok 6086
195: ok 6087
195: ok 6088
195: ok 6089
195: ok 6090
195: ok 6091
195: ok 6092
195: ok 6093
195: ok 6094
195: ok 6095
195: ok 6096
195: ok 6097
195: ok 6098
195: ok 6099
195: ok 6100
195: ok 6101
195: ok 6102
195: ok 6103
195: ok 6104
195: ok 6105
195: ok 6106
195: ok 6107
195: ok 6108
195: ok 6109
195: ok 6110
195: ok 6111
195: ok 6112
195: ok 6113
195: ok 6114
195: ok 6115
195: ok 6116
195: ok 6117
195: ok 6118
195: ok 6119
195: ok 6120
195: ok 6121
195: ok 6122
195: ok 6123
195: ok 6124
195: ok 6125
195: ok 6126
195: ok 6127
195: ok 6128
195: ok 6129
195: ok 6130
195: ok 6131
195: ok 6132
195: ok 6133
195: ok 6134
195: ok 6135
195: ok 6136
195: ok 6137
195: ok 6138
195: ok 6139
195: ok 6140
195: ok 6141
195: ok 6142
195: ok 6143
195: ok 6144
195: ok 6145
195: ok 6146
195: ok 6147
195: ok 6148
195: ok 6149
195: ok 6150
195: ok 6151
195: ok 6152
195: ok 6153
195: ok 6154
195: ok 6155
195: ok 6156
195: ok 6157
195: ok 6158
195: ok 6159
195: ok 6160
195: ok 6161
195: ok 6162
195: ok 6163
195: ok 6164
195: ok 6165
195: ok 6166
195: ok 6167
195: ok 6168
195: ok 6169
195: ok 6170
195: ok 6171
195: ok 6172
195: ok 6173
195: ok 6174
195: ok 6175
195: ok 6176
195: ok 6177
195: ok 6178
195: ok 6179
195: ok 6180
195: ok 6181
195: ok 6182
195: ok 6183
195: ok 6184
195: ok 6185
195: ok 6186
195: ok 6187
195: ok 6188
195: ok 6189
195: ok 6190
195: ok 6191
195: ok 6192
195: ok 6193
195: ok 6194
195: ok 6195
195: ok 6196
195: ok 6197
195: ok 6198
195: ok 6199
195: ok 6200
195: ok 6201
195: ok 6202
195: ok 6203
195: ok 6204
195: ok 6205
195: ok 6206
195: ok 6207
195: ok 6208
195: ok 6209
195: ok 6210
195: ok 6211
195: ok 6212
195: ok 6213
195: ok 6214
195: ok 6215
195: ok 6216
195: ok 6217
195: ok 6218
195: ok 6219
195: ok 6220
195: ok 6221
195: ok 6222
195: ok 6223
195: ok 6224
195: ok 6225
195: ok 6226
195: ok 6227
195: ok 6228
195: ok 6229
195: ok 6230
195: ok 6231
195: ok 6232
195: ok 6233
195: ok 6234
195: ok 6235
195: ok 6236
195: ok 6237
195: ok 6238
195: ok 6239
195: ok 6240
195: ok 6241
195: ok 6242
195: ok 6243
195: ok 6244
195: ok 6245
195: ok 6246
195: ok 6247
195: ok 6248
195: ok 6249
195: ok 6250
195: ok 6251
195: ok 6252
195: ok 6253
195: ok 6254
195: ok 6255
195: ok 6256
195: ok 6257
195: ok 6258
195: ok 6259
195: ok 6260
195: ok 6261
195: ok 6262
195: ok 6263
195: ok 6264
195: ok 6265
195: ok 6266
195: ok 6267
195: ok 6268
195: ok 6269
195: ok 6270
195: ok 6271
195: ok 6272
195: ok 6273
195: ok 6274
195: ok 6275
195: ok 6276
195: ok 6277
195: ok 6278
195: ok 6279
195: ok 6280
195: ok 6281
195: ok 6282
195: ok 6283
195: ok 6284
195: ok 6285
195: ok 6286
195: ok 6287
195: ok 6288
195: ok 6289
195: ok 6290
195: ok 6291
195: ok 6292
195: ok 6293
195: ok 6294
195: ok 6295
195: ok 6296
195: ok 6297
195: ok 6298
195: ok 6299
195: ok 6300
195: ok 6301
195: ok 6302
195: ok 6303
195: ok 6304
195: ok 6305
195: ok 6306
195: ok 6307
195: ok 6308
195: ok 6309
195: ok 6310
195: ok 6311
195: ok 6312
195: ok 6313
195: ok 6314
195: ok 6315
195: ok 6316
195: ok 6317
195: ok 6318
195: ok 6319
195: ok 6320
195: ok 6321
195: ok 6322
195: ok 6323
195: ok 6324
195: ok 6325
195: ok 6326
195: ok 6327
195: ok 6328
195: ok 6329
195: ok 6330
195: ok 6331
195: ok 6332
195: ok 6333
195: ok 6334
195: ok 6335
195: ok 6336
195: ok 6337
195: ok 6338
195: ok 6339
195: ok 6340
195: ok 6341
195: ok 6342
195: ok 6343
195: ok 6344
195: ok 6345
195: ok 6346
195: ok 6347
195: ok 6348
195: ok 6349
195: ok 6350
195: ok 6351
195: ok 6352
195: ok 6353
195: ok 6354
195: ok 6355
195: ok 6356
195: ok 6357
195: ok 6358
195: ok 6359
195: ok 6360
195: ok 6361
195: ok 6362
195: ok 6363
195: ok 6364
195: ok 6365
195: ok 6366
195: ok 6367
195: ok 6368
195: ok 6369
195: ok 6370
195: ok 6371
195: ok 6372
195: ok 6373
195: ok 6374
195: ok 6375
195: ok 6376
195: ok 6377
195: ok 6378
195: ok 6379
195: ok 6380
195: ok 6381
195: ok 6382
195: ok 6383
195: ok 6384
195: ok 6385
195: ok 6386
195: ok 6387
195: ok 6388
195: ok 6389
195: ok 6390
195: ok 6391
195: ok 6392
195: ok 6393
195: ok 6394
195: ok 6395
195: ok 6396
195: ok 6397
195: ok 6398
195: ok 6399
195: ok 6400
195: ok 6401
195: ok 6402
195: ok 6403
195: ok 6404
195: ok 6405
195: ok 6406
195: ok 6407
195: ok 6408
195: ok 6409
195: ok 6410
195: ok 6411
195: ok 6412
195: ok 6413
195: ok 6414
195: ok 6415
195: ok 6416
195: ok 6417
195: ok 6418
195: ok 6419
195: ok 6420
195: ok 6421
195: ok 6422
195: ok 6423
195: ok 6424
195: ok 6425
195: ok 6426
195: ok 6427
195: ok 6428
195: ok 6429
195: ok 6430
195: ok 6431
195: ok 6432
195: ok 6433
195: ok 6434
195: ok 6435
195: ok 6436
195: ok 6437
195: ok 6438
195: ok 6439
195: ok 6440
195: ok 6441
195: ok 6442
195: ok 6443
195: ok 6444
195: ok 6445
195: ok 6446
195: ok 6447
195: ok 6448
195: ok 6449
195: ok 6450
195: ok 6451
195: ok 6452
195: ok 6453
195: ok 6454
195: ok 6455
195: ok 6456
195: ok 6457
195: ok 6458
195: ok 6459
195: ok 6460
195: ok 6461
195: ok 6462
195: ok 6463
195: ok 6464
195: ok 6465
195: ok 6466
195: ok 6467
195: ok 6468
195: ok 6469
195: ok 6470
195: ok 6471
195: ok 6472
195: ok 6473
195: ok 6474
195: ok 6475
195: ok 6476
195: ok 6477
195: ok 6478
195: ok 6479
195: ok 6480
195: ok 6481
195: ok 6482
195: ok 6483
195: ok 6484
195: ok 6485
195: ok 6486
195: ok 6487
195: ok 6488
195: ok 6489
195: ok 6490
195: ok 6491
195: ok 6492
195: ok 6493
195: ok 6494
195: ok 6495
195: ok 6496
195: ok 6497
195: ok 6498
195: ok 6499
195: ok 6500
195: ok 6501
195: ok 6502
195: ok 6503
195: ok 6504
195: ok 6505
195: ok 6506
195: ok 6507
195: ok 6508
195: ok 6509
195: ok 6510
195: ok 6511
195: ok 6512
195: ok 6513
195: ok 6514
195: ok 6515
195: ok 6516
195: ok 6517
195: ok 6518
195: ok 6519
195: ok 6520
195: ok 6521
195: ok 6522
195: ok 6523
195: ok 6524
195: ok 6525
195: ok 6526
195: ok 6527
195: ok 6528
195: ok 6529
195: ok 6530
195: ok 6531
195: ok 6532
195: ok 6533
195: ok 6534
195: ok 6535
195: ok 6536
195: ok 6537
195: ok 6538
195: ok 6539
195: ok 6540
195: ok 6541
195: ok 6542
195: ok 6543
195: ok 6544
195: ok 6545
195: ok 6546
195: ok 6547
195: ok 6548
195: ok 6549
195: ok 6550
195: ok 6551
195: ok 6552
195: ok 6553
195: ok 6554
195: ok 6555
195: ok 6556
195: ok 6557
195: ok 6558
195: ok 6559
195: ok 6560
195: ok 6561
195: ok 6562
195: ok 6563
195: ok 6564
195: ok 6565
195: ok 6566
195: ok 6567
195: ok 6568
195: ok 6569
195: ok 6570
195: ok 6571
195: ok 6572
195: ok 6573
195: ok 6574
195: ok 6575
195: ok 6576
195: ok 6577
195: ok 6578
195: ok 6579
195: ok 6580
195: ok 6581
195: ok 6582
195: ok 6583
195: ok 6584
195: ok 6585
195: ok 6586
195: ok 6587
195: ok 6588
195: ok 6589
195: ok 6590
195: ok 6591
195: ok 6592
195: ok 6593
195: ok 6594
195: ok 6595
195: ok 6596
195: ok 6597
195: ok 6598
195: ok 6599
195: ok 6600
195: ok 6601
195: ok 6602
195: ok 6603
195: ok 6604
195: ok 6605
195: ok 6606
195: ok 6607
195: ok 6608
195: ok 6609
195: ok 6610
195: ok 6611
195: ok 6612
195: ok 6613
195: ok 6614
195: ok 6615
195: ok 6616
195: ok 6617
195: ok 6618
195: ok 6619
195: ok 6620
195: ok 6621
195: ok 6622
195: ok 6623
195: ok 6624
195: ok 6625
195: ok 6626
195: ok 6627
195: ok 6628
195: ok 6629
195: ok 6630
195: ok 6631
195: ok 6632
195: ok 6633
195: ok 6634
195: ok 6635
195: ok 6636
195: ok 6637
195: ok 6638
195: ok 6639
195: ok 6640
195: ok 6641
195: ok 6642
195: ok 6643
195: ok 6644
195: ok 6645
195: ok 6646
195: ok 6647
195: ok 6648
195: ok 6649
195: ok 6650
195: ok 6651
195: ok 6652
195: ok 6653
195: ok 6654
195: ok 6655
195: ok 6656
195: ok 6657
195: ok 6658
195: ok 6659
195: ok 6660
195: ok 6661
195: ok 6662
195: ok 6663
195: ok 6664
195: ok 6665
195: ok 6666
195: ok 6667
195: ok 6668
195: ok 6669
195: ok 6670
195: ok 6671
195: ok 6672
195: ok 6673
195: ok 6674
195: ok 6675
195: ok 6676
195: ok 6677
195: ok 6678
195: ok 6679
195: ok 6680
195: ok 6681
195: ok 6682
195: ok 6683
195: ok 6684
195: ok 6685
195: ok 6686
195: ok 6687
195: ok 6688
195: ok 6689
195: ok 6690
195: ok 6691
195: ok 6692
195: ok 6693
195: ok 6694
195: ok 6695
195: ok 6696
195: ok 6697
195: ok 6698
195: ok 6699
195: ok 6700
195: ok 6701
195: ok 6702
195: ok 6703
195: ok 6704
195: ok 6705
195: ok 6706
195: ok 6707
195: ok 6708
195: ok 6709
195: ok 6710
195: ok 6711
195: ok 6712
195: ok 6713
195: ok 6714
195: ok 6715
195: ok 6716
195: ok 6717
195: ok 6718
195: ok 6719
195: ok 6720
195: ok 6721
195: ok 6722
195: ok 6723
195: ok 6724
195: ok 6725
195: ok 6726
195: ok 6727
195: ok 6728
195: ok 6729
195: ok 6730
195: ok 6731
195: ok 6732
195: ok 6733
195: ok 6734
195: ok 6735
195: ok 6736
195: ok 6737
195: ok 6738
195: ok 6739
195: ok 6740
195: ok 6741
195: ok 6742
195: ok 6743
195: ok 6744
195: ok 6745
195: ok 6746
195: ok 6747
195: ok 6748
195: ok 6749
195: ok 6750
195: ok 6751
195: ok 6752
195: ok 6753
195: ok 6754
195: ok 6755
195: ok 6756
195: ok 6757
195: ok 6758
195: ok 6759
195: ok 6760
195: ok 6761
195: ok 6762
195: ok 6763
195: ok 6764
195: ok 6765
195: ok 6766
195: ok 6767
195: ok 6768
195: ok 6769
195: ok 6770
195: ok 6771
195: ok 6772
195: ok 6773
195: ok 6774
195: ok 6775
195: ok 6776
195: ok 6777
195: ok 6778
195: ok 6779
195: ok 6780
195: ok 6781
195: ok 6782
195: ok 6783
195: ok 6784
195: ok 6785
195: ok 6786
195: ok 6787
195: ok 6788
195: ok 6789
195: ok 6790
195: ok 6791
195: ok 6792
195: ok 6793
195: ok 6794
195: ok 6795
195: ok 6796
195: ok 6797
195: ok 6798
195: ok 6799
195: ok 6800
195: ok 6801
195: ok 6802
195: ok 6803
195: ok 6804
195: ok 6805
195: ok 6806
195: ok 6807
195: ok 6808
195: ok 6809
195: ok 6810
195: ok 6811
195: ok 6812
195: ok 6813
195: ok 6814
195: ok 6815
195: ok 6816
195: ok 6817
195: ok 6818
195: ok 6819
195: ok 6820
195: ok 6821
195: ok 6822
195: ok 6823
195: ok 6824
195: ok 6825
195: ok 6826
195: ok 6827
195: ok 6828
195: ok 6829
195: ok 6830
195: ok 6831
195: ok 6832
195: ok 6833
195: ok 6834
195: ok 6835
195: ok 6836
195: ok 6837
195: ok 6838
195: ok 6839
195: ok 6840
195: ok 6841
195: ok 6842
195: ok 6843
195: ok 6844
195: ok 6845
195: ok 6846
195: ok 6847
195: ok 6848
195: ok 6849
195: ok 6850
195: ok 6851
195: ok 6852
195: ok 6853
195: ok 6854
195: ok 6855
195: ok 6856
195: ok 6857
195: ok 6858
195: ok 6859
195: ok 6860
195: ok 6861
195: ok 6862
195: ok 6863
195: ok 6864
195: ok 6865
195: ok 6866
195: ok 6867
195: ok 6868
195: ok 6869
195: ok 6870
195: ok 6871
195: ok 6872
195: ok 6873
195: ok 6874
195: ok 6875
195: ok 6876
195: ok 6877
195: ok 6878
195: ok 6879
195: ok 6880
195: ok 6881
195: ok 6882
195: ok 6883
195: ok 6884
195: ok 6885
195: ok 6886
195: ok 6887
195: ok 6888
195: ok 6889
195: ok 6890
195: ok 6891
195: ok 6892
195: ok 6893
195: ok 6894
195: ok 6895
195: ok 6896
195: ok 6897
195: ok 6898
195: ok 6899
195: ok 6900
195: ok 6901
195: ok 6902
195: ok 6903
195: ok 6904
195: ok 6905
195: ok 6906
195: ok 6907
195: ok 6908
195: ok 6909
195: ok 6910
195: ok 6911
195: ok 6912
195: ok 6913
195: ok 6914
195: ok 6915
195: ok 6916
195: ok 6917
195: ok 6918
195: ok 6919
195: ok 6920
195: ok 6921
195: ok 6922
195: ok 6923
195: ok 6924
195: ok 6925
195: ok 6926
195: ok 6927
195: ok 6928
195: ok 6929
195: ok 6930
195: ok 6931
195: ok 6932
195: ok 6933
195: ok 6934
195: ok 6935
195: ok 6936
195: ok 6937
195: ok 6938
195: ok 6939
195: ok 6940
195: ok 6941
195: ok 6942
195: ok 6943
195: ok 6944
195: ok 6945
195: ok 6946
195: ok 6947
195: ok 6948
195: ok 6949
195: ok 6950
195: ok 6951
195: ok 6952
195: ok 6953
195: ok 6954
195: ok 6955
195: ok 6956
195: ok 6957
195: ok 6958
195: ok 6959
195: ok 6960
195: ok 6961
195: ok 6962
195: ok 6963
195: ok 6964
195: ok 6965
195: ok 6966
195: ok 6967
195: ok 6968
195: ok 6969
195: ok 6970
195: ok 6971
195: ok 6972
195: ok 6973
195: ok 6974
195: ok 6975
195: ok 6976
195: ok 6977
195: ok 6978
195: ok 6979
195: ok 6980
195: ok 6981
195: ok 6982
195: ok 6983
195: ok 6984
195: ok 6985
195: ok 6986
195: ok 6987
195: ok 6988
195: ok 6989
195: ok 6990
195: ok 6991
195: ok 6992
195: ok 6993
195: ok 6994
195: ok 6995
195: ok 6996
195: ok 6997
195: ok 6998
195: ok 6999
195: ok 7000
195: ok 7001
195: ok 7002
195: ok 7003
195: ok 7004
195: ok 7005
195: ok 7006
195: ok 7007
195: ok 7008
195: ok 7009
195: ok 7010
195: ok 7011
195: ok 7012
195: ok 7013
195: ok 7014
195: ok 7015
195: ok 7016
195: ok 7017
195: ok 7018
195: ok 7019
195: ok 7020
195: ok 7021
195: ok 7022
195: ok 7023
195: ok 7024
195: ok 7025
195: ok 7026
195: ok 7027
195: ok 7028
195: ok 7029
195: ok 7030
195: ok 7031
195: ok 7032
195: ok 7033
195: ok 7034
195: ok 7035
195: ok 7036
195: ok 7037
195: ok 7038
195: ok 7039
195: ok 7040
195: ok 7041
195: ok 7042
195: ok 7043
195: ok 7044
195: ok 7045
195: ok 7046
195: ok 7047
195: ok 7048
195: ok 7049
195: ok 7050
195: ok 7051
195: ok 7052
195: ok 7053
195: ok 7054
195: ok 7055
195: ok 7056
195: ok 7057
195: ok 7058
195: ok 7059
195: ok 7060
195: ok 7061
195: ok 7062
195: ok 7063
195: ok 7064
195: ok 7065
195: ok 7066
195: ok 7067
195: ok 7068
195: ok 7069
195: ok 7070
195: ok 7071
195: ok 7072
195: ok 7073
195: ok 7074
195: ok 7075
195: ok 7076
195: ok 7077
195: ok 7078
195: ok 7079
195: ok 7080
195: ok 7081
195: ok 7082
195: ok 7083
195: ok 7084
195: ok 7085
195: ok 7086
195: ok 7087
195: ok 7088
195: ok 7089
195: ok 7090
195: ok 7091
195: ok 7092
195: ok 7093
195: ok 7094
195: ok 7095
195: ok 7096
195: ok 7097
195: ok 7098
195: ok 7099
195: ok 7100
195: ok 7101
195: ok 7102
195: ok 7103
195: ok 7104
195: ok 7105
195: ok 7106
195: ok 7107
195: ok 7108
195: ok 7109
195: ok 7110
195: ok 7111
195: ok 7112
195: ok 7113
195: ok 7114
195: ok 7115
195: ok 7116
195: ok 7117
195: ok 7118
195: ok 7119
195: ok 7120
195: ok 7121
195: ok 7122
195: ok 7123
195: ok 7124
195: ok 7125
195: ok 7126
195: ok 7127
195: ok 7128
195: ok 7129
195: ok 7130
195: ok 7131
195: ok 7132
195: ok 7133
195: ok 7134
195: ok 7135
195: ok 7136
195: ok 7137
195: ok 7138
195: ok 7139
195: ok 7140
195: ok 7141
195: ok 7142
195: ok 7143
195: ok 7144
195: ok 7145
195: ok 7146
195: ok 7147
195: ok 7148
195: ok 7149
195: ok 7150
195: ok 7151
195: ok 7152
195: ok 7153
195: ok 7154
195: ok 7155
195: ok 7156
195: ok 7157
195: ok 7158
195: ok 7159
195: ok 7160
195: ok 7161
195: ok 7162
195: ok 7163
195: ok 7164
195: ok 7165
195: ok 7166
195: ok 7167
195: ok 7168
195: ok 7169
195: ok 7170
195: ok 7171
195: ok 7172
195: ok 7173
195: ok 7174
195: ok 7175
195: ok 7176
195: ok 7177
195: ok 7178
195: ok 7179
195: ok 7180
195: ok 7181
195: ok 7182
195: ok 7183
195: ok 7184
195: ok 7185
195: ok 7186
195: ok 7187
195: ok 7188
195: ok 7189
195: ok 7190
195: ok 7191
195: ok 7192
195: ok 7193
195: ok 7194
195: ok 7195
195: ok 7196
195: ok 7197
195: ok 7198
195: ok 7199
195: ok 7200
195: ok 7201
195: ok 7202
195: ok 7203
195: ok 7204
195: ok 7205
195: ok 7206
195: ok 7207
195: ok 7208
195: ok 7209
195: ok 7210
195: ok 7211
195: ok 7212
195: ok 7213
195: ok 7214
195: ok 7215
195: ok 7216
195: ok 7217
195: ok 7218
195: ok 7219
195: ok 7220
195: ok 7221
195: ok 7222
195: ok 7223
195: ok 7224
195: ok 7225
195: ok 7226
195: ok 7227
195: ok 7228
195: ok 7229
195: ok 7230
195: ok 7231
195: ok 7232
195: ok 7233
195: ok 7234
195: ok 7235
195: ok 7236
195: ok 7237
195: ok 7238
195: ok 7239
195: ok 7240
195: ok 7241
195: ok 7242
195: ok 7243
195: ok 7244
195: ok 7245
195: ok 7246
195: ok 7247
195: ok 7248
195: ok 7249
195: ok 7250
195: ok 7251
195: ok 7252
195: ok 7253
195: ok 7254
195: ok 7255
195: ok 7256
195: ok 7257
195: ok 7258
195: ok 7259
195: ok 7260
195: ok 7261
195: ok 7262
195: ok 7263
195: ok 7264
195: ok 7265
195: ok 7266
195: ok 7267
195: ok 7268
195: ok 7269
195: ok 7270
195: ok 7271
195: ok 7272
195: ok 7273
195: ok 7274
195: ok 7275
195: ok 7276
195: ok 7277
195: ok 7278
195: ok 7279
195: ok 7280
195: ok 7281
195: ok 7282
195: ok 7283
195: ok 7284
195: ok 7285
195: ok 7286
195: ok 7287
195: ok 7288
195: ok 7289
195: ok 7290
195: ok 7291
195: ok 7292
195: ok 7293
195: ok 7294
195: ok 7295
195: ok 7296
195: ok 7297
195: ok 7298
195: ok 7299
195: ok 7300
195: ok 7301
195: ok 7302
195: ok 7303
195: ok 7304
195: ok 7305
195: ok 7306
195: ok 7307
195: ok 7308
195: ok 7309
195: ok 7310
195: ok 7311
195: ok 7312
195: ok 7313
195: ok 7314
195: ok 7315
195: ok 7316
195: ok 7317
195: ok 7318
195: ok 7319
195: ok 7320
195: ok 7321
195: ok 7322
195: ok 7323
195: ok 7324
195: ok 7325
195: ok 7326
195: ok 7327
195: ok 7328
195: ok 7329
195: ok 7330
195: ok 7331
195: ok 7332
195: ok 7333
195: ok 7334
195: ok 7335
195: ok 7336
195: ok 7337
195: ok 7338
195: ok 7339
195: ok 7340
195: ok 7341
195: ok 7342
195: ok 7343
195: ok 7344
195: ok 7345
195: ok 7346
195: ok 7347
195: ok 7348
195: ok 7349
195: ok 7350
195: ok 7351
195: ok 7352
195: ok 7353
195: ok 7354
195: ok 7355
195: ok 7356
195: ok 7357
195: ok 7358
195: ok 7359
195: ok 7360
195: ok 7361
195: ok 7362
195: ok 7363
195: ok 7364
195: ok 7365
195: ok 7366
195: ok 7367
195: ok 7368
195: ok 7369
195: ok 7370
195: ok 7371
195: ok 7372
195: ok 7373
195: ok 7374
195: ok 7375
195: ok 7376
195: ok 7377
195: ok 7378
195: ok 7379
195: ok 7380
195: ok 7381
195: ok 7382
195: ok 7383
195: ok 7384
195: ok 7385
195: ok 7386
195: ok 7387
195: ok 7388
195: ok 7389
195: ok 7390
195: ok 7391
195: ok 7392
195: ok 7393
195: ok 7394
195: ok 7395
195: ok 7396
195: ok 7397
195: ok 7398
195: ok 7399
195: ok 7400
195: ok 7401
195: ok 7402
195: ok 7403
195: ok 7404
195: ok 7405
195: ok 7406
195: ok 7407
195: ok 7408
195: ok 7409
195: ok 7410
195: ok 7411
195: ok 7412
195: ok 7413
195: ok 7414
195: ok 7415
195: ok 7416
195: ok 7417
195: ok 7418
195: ok 7419
195: ok 7420
195: ok 7421
195: ok 7422
195: ok 7423
195: ok 7424
195: ok 7425
195: ok 7426
195: ok 7427
195: ok 7428
195: ok 7429
195: ok 7430
195: ok 7431
195: ok 7432
195: ok 7433
195: ok 7434
195: ok 7435
195: ok 7436
195: ok 7437
195: ok 7438
195: ok 7439
195: ok 7440
195: ok 7441
195: ok 7442
195: ok 7443
195: ok 7444
195: ok 7445
195: ok 7446
195: ok 7447
195: ok 7448
195: ok 7449
195: ok 7450
195: ok 7451
195: ok 7452
195: ok 7453
195: ok 7454
195: ok 7455
195: ok 7456
195: ok 7457
195: ok 7458
195: ok 7459
195: ok 7460
195: ok 7461
195: ok 7462
195: ok 7463
195: ok 7464
195: ok 7465
195: ok 7466
195: ok 7467
195: ok 7468
195: ok 7469
195: ok 7470
195: ok 7471
195: ok 7472
195: ok 7473
195: ok 7474
195: ok 7475
195: ok 7476
195: ok 7477
195: ok 7478
195: ok 7479
195: ok 7480
195: ok 7481
195: ok 7482
195: ok 7483
195: ok 7484
195: ok 7485
195: ok 7486
195: ok 7487
195: ok 7488
195: ok 7489
195: ok 7490
195: ok 7491
195: ok 7492
195: ok 7493
195: ok 7494
195: ok 7495
195: ok 7496
195: ok 7497
195: ok 7498
195: ok 7499
195: ok 7500
195: ok 7501
195: ok 7502
195: ok 7503
195: ok 7504
195: ok 7505
195: ok 7506
195: ok 7507
195: ok 7508
195: ok 7509
195: ok 7510
195: ok 7511
195: ok 7512
195: ok 7513
195: ok 7514
195: ok 7515
195: ok 7516
195: ok 7517
195: ok 7518
195: ok 7519
195: ok 7520
195: ok 7521
195: ok 7522
195: ok 7523
195: ok 7524
195: ok 7525
195: ok 7526
195: ok 7527
195: ok 7528
195: ok 7529
195: ok 7530
195: ok 7531
195: ok 7532
195: ok 7533
195: ok 7534
195: ok 7535
195: ok 7536
195: ok 7537
195: ok 7538
195: ok 7539
195: ok 7540
195: ok 7541
195: ok 7542
195: ok 7543
195: ok 7544
195: ok 7545
195: ok 7546
195: ok 7547
195: ok 7548
195: ok 7549
195: ok 7550
195: ok 7551
195: ok 7552
195: ok 7553
195: ok 7554
195: ok 7555
195: ok 7556
195: ok 7557
195: ok 7558
195: ok 7559
195: ok 7560
195: ok 7561
195: ok 7562
195: ok 7563
195: ok 7564
195: ok 7565
195: ok 7566
195: ok 7567
195: ok 7568
195: ok 7569
195: ok 7570
195: ok 7571
195: ok 7572
195: ok 7573
195: ok 7574
195: ok 7575
195: ok 7576
195: ok 7577
195: ok 7578
195: ok 7579
195: ok 7580
195: ok 7581
195: ok 7582
195: ok 7583
195: ok 7584
195: ok 7585
195: ok 7586
195: ok 7587
195: ok 7588
195: ok 7589
195: ok 7590
195: ok 7591
195: ok 7592
195: ok 7593
195: ok 7594
195: ok 7595
195: ok 7596
195: ok 7597
195: ok 7598
195: ok 7599
195: ok 7600
195: ok 7601
195: ok 7602
195: ok 7603
195: ok 7604
195: ok 7605
195: ok 7606
195: ok 7607
195: ok 7608
195: ok 7609
195: ok 7610
195: ok 7611
195: ok 7612
195: ok 7613
195: ok 7614
195: ok 7615
195: ok 7616
195: ok 7617
195: ok 7618
195: ok 7619
195: ok 7620
195: ok 7621
195: ok 7622
195: ok 7623
195: ok 7624
195: ok 7625
195: ok 7626
195: ok 7627
195: ok 7628
195: ok 7629
195: ok 7630
195: ok 7631
195: ok 7632
195: ok 7633
195: ok 7634
195: ok 7635
195: ok 7636
195: ok 7637
195: ok 7638
195: ok 7639
195: ok 7640
195: ok 7641
195: ok 7642
195: ok 7643
195: ok 7644
195: ok 7645
195: ok 7646
195: ok 7647
195: ok 7648
195: ok 7649
195: ok 7650
195: ok 7651
195: ok 7652
195: ok 7653
195: ok 7654
195: ok 7655
195: ok 7656
195: ok 7657
195: ok 7658
195: ok 7659
195: ok 7660
195: ok 7661
195: ok 7662
195: ok 7663
195: ok 7664
195: ok 7665
195: ok 7666
195: ok 7667
195: ok 7668
195: ok 7669
195: ok 7670
195: ok 7671
195: ok 7672
195: ok 7673
195: ok 7674
195: ok 7675
195: ok 7676
195: ok 7677
195: ok 7678
195: ok 7679
195: ok 7680
195: ok 7681
195: ok 7682
195: ok 7683
195: ok 7684
195: ok 7685
195: ok 7686
195: ok 7687
195: ok 7688
195: ok 7689
195: ok 7690
195: ok 7691
195: ok 7692
195: ok 7693
195: ok 7694
195: ok 7695
195: ok 7696
195: ok 7697
195: ok 7698
195: ok 7699
195: ok 7700
195: ok 7701
195: ok 7702
195: ok 7703
195: ok 7704
195: ok 7705
195: ok 7706
195: ok 7707
195: ok 7708
195: ok 7709
195: ok 7710
195: ok 7711
195: ok 7712
195: ok 7713
195: ok 7714
195: ok 7715
195: ok 7716
195: ok 7717
195: ok 7718
195: ok 7719
195: ok 7720
195: ok 7721
195: ok 7722
195: ok 7723
195: ok 7724
195: ok 7725
195: ok 7726
195: ok 7727
195: ok 7728
195: ok 7729
195: ok 7730
195: ok 7731
195: ok 7732
195: ok 7733
195: ok 7734
195: ok 7735
195: ok 7736
195: ok 7737
195: ok 7738
195: ok 7739
195: ok 7740
195: ok 7741
195: ok 7742
195: ok 7743
195: ok 7744
195: ok 7745
195: ok 7746
195: ok 7747
195: ok 7748
195: ok 7749
195: ok 7750
195: ok 7751
195: ok 7752
195: ok 7753
195: ok 7754
195: ok 7755
195: ok 7756
195: ok 7757
195: ok 7758
195: ok 7759
195: ok 7760
195: ok 7761
195: ok 7762
195: ok 7763
195: ok 7764
195: ok 7765
195: ok 7766
195: ok 7767
195: ok 7768
195: ok 7769
195: ok 7770
195: ok 7771
195: ok 7772
195: ok 7773
195: ok 7774
195: ok 7775
195: ok 7776
195: ok 7777
195: ok 7778
195: ok 7779
195: ok 7780
195: ok 7781
195: ok 7782
195: ok 7783
195: ok 7784
195: ok 7785
195: ok 7786
195: ok 7787
195: ok 7788
195: ok 7789
195: ok 7790
195: ok 7791
195: ok 7792
195: ok 7793
195: ok 7794
195: ok 7795
195: ok 7796
195: ok 7797
195: ok 7798
195: ok 7799
195: ok 7800
195: ok 7801
195: ok 7802
195: ok 7803
195: ok 7804
195: ok 7805
195: ok 7806
195: ok 7807
195: ok 7808
195: ok 7809
195: ok 7810
195: ok 7811
195: ok 7812
195: ok 7813
195: ok 7814
195: ok 7815
195: ok 7816
195: ok 7817
195: ok 7818
195: ok 7819
195: ok 7820
195: ok 7821
195: ok 7822
195: ok 7823
195: ok 7824
195: ok 7825
195: ok 7826
195: ok 7827
195: ok 7828
195: ok 7829
195: ok 7830
195: ok 7831
195: ok 7832
195: ok 7833
195: ok 7834
195: ok 7835
195: ok 7836
195: ok 7837
195: ok 7838
195: ok 7839
195: ok 7840
195: ok 7841
195: ok 7842
195: ok 7843
195: ok 7844
195: ok 7845
195: ok 7846
195: ok 7847
195: ok 7848
195: ok 7849
195: ok 7850
195: ok 7851
195: ok 7852
195: ok 7853
195: ok 7854
195: ok 7855
195: ok 7856
195: ok 7857
195: ok 7858
195: ok 7859
195: ok 7860
195: ok 7861
195: ok 7862
195: ok 7863
195: ok 7864
195: ok 7865
195: ok 7866
195: ok 7867
195: ok 7868
195: ok 7869
195: ok 7870
195: ok 7871
195: ok 7872
195: ok 7873
195: ok 7874
195: ok 7875
195: ok 7876
195: ok 7877
195: ok 7878
195: ok 7879
195: ok 7880
195: ok 7881
195: ok 7882
195: ok 7883
195: ok 7884
195: ok 7885
195: ok 7886
195: ok 7887
195: ok 7888
195: ok 7889
195: ok 7890
195: ok 7891
195: ok 7892
195: ok 7893
195: ok 7894
195: ok 7895
195: ok 7896
195: ok 7897
195: ok 7898
195: ok 7899
195: ok 7900
195: ok 7901
195: ok 7902
195: ok 7903
195: ok 7904
195: ok 7905
195: ok 7906
195: ok 7907
195: ok 7908
195: ok 7909
195: ok 7910
195: ok 7911
195: ok 7912
195: ok 7913
195: ok 7914
195: ok 7915
195: ok 7916
195: ok 7917
195: ok 7918
195: ok 7919
195: ok 7920
195: ok 7921
195: ok 7922
195: ok 7923
195: ok 7924
195: ok 7925
195: ok 7926
195: ok 7927
195: ok 7928
195: ok 7929
195: ok 7930
195: ok 7931
195: ok 7932
195: ok 7933
195: ok 7934
195: ok 7935
195: ok 7936
195: ok 7937
195: ok 7938
195: ok 7939
195: ok 7940
195: ok 7941
195: ok 7942
195: ok 7943
195: ok 7944
195: ok 7945
195: ok 7946
195: ok 7947
195: ok 7948
195: ok 7949
195: ok 7950
195: ok 7951
195: ok 7952
195: ok 7953
195: ok 7954
195: ok 7955
195: ok 7956
195: ok 7957
195: ok 7958
195: ok 7959
195: ok 7960
195: ok 7961
195: ok 7962
195: ok 7963
195: ok 7964
195: ok 7965
195: ok 7966
195: ok 7967
195: ok 7968
195: ok 7969
195: ok 7970
195: ok 7971
195: ok 7972
195: ok 7973
195: ok 7974
195: ok 7975
195: ok 7976
195: ok 7977
195: ok 7978
195: ok 7979
195: ok 7980
195: ok 7981
195: ok 7982
195: ok 7983
195: ok 7984
195: ok 7985
195: ok 7986
195: ok 7987
195: ok 7988
195: ok 7989
195: ok 7990
195: ok 7991
195: ok 7992
195: ok 7993
195: ok 7994
195: ok 7995
195: ok 7996
195: ok 7997
195: ok 7998
195: ok 7999
195: ok 8000
195: ok 8001
195: ok 8002
195: ok 8003
195: ok 8004
195: ok 8005
195: ok 8006
195: ok 8007
195: ok 8008
195: ok 8009
195: ok 8010
195: ok 8011
195: ok 8012
195: ok 8013
195: ok 8014
195: ok 8015
195: ok 8016
195: ok 8017
195: ok 8018
195: ok 8019
195: ok 8020
195: ok 8021
195: ok 8022
195: ok 8023
195: ok 8024
195: ok 8025
195: ok 8026
195: ok 8027
195: ok 8028
195: ok 8029
195: ok 8030
195: ok 8031
195: ok 8032
195: ok 8033
195: ok 8034
195: ok 8035
195: ok 8036
195: ok 8037
195: ok 8038
195: ok 8039
195: ok 8040
195: ok 8041
195: ok 8042
195: ok 8043
195: ok 8044
195: ok 8045
195: ok 8046
195: ok 8047
195: ok 8048
195: ok 8049
195: ok 8050
195: ok 8051
195: ok 8052
195: ok 8053
195: ok 8054
195: ok 8055
195: ok 8056
195: ok 8057
195: ok 8058
195: ok 8059
195: ok 8060
195: ok 8061
195: ok 8062
195: ok 8063
195: ok 8064
195: ok 8065
195: ok 8066
195: ok 8067
195: ok 8068
195: ok 8069
195: ok 8070
195: ok 8071
195: ok 8072
195: ok 8073
195: ok 8074
195: ok 8075
195: ok 8076
195: ok 8077
195: ok 8078
195: ok 8079
195: ok 8080
195: ok 8081
195: ok 8082
195: ok 8083
195: ok 8084
195: ok 8085
195: ok 8086
195: ok 8087
195: ok 8088
195: ok 8089
195: ok 8090
195: ok 8091
195: ok 8092
195: ok 8093
195: ok 8094
195: ok 8095
195: ok 8096
195: ok 8097
195: ok 8098
195: ok 8099
195: ok 8100
195: ok 8101
195: ok 8102
195: ok 8103
195: ok 8104
195: ok 8105
195: ok 8106
195: ok 8107
195: ok 8108
195: ok 8109
195: ok 8110
195: ok 8111
195: ok 8112
195: ok 8113
195: ok 8114
195: ok 8115
195: ok 8116
195: ok 8117
195: ok 8118
195: ok 8119
195: ok 8120
195: ok 8121
195: ok 8122
195: ok 8123
195: ok 8124
195: ok 8125
195: ok 8126
195: ok 8127
195: ok 8128
195: ok 8129
195: ok 8130
195: ok 8131
195: ok 8132
195: ok 8133
195: ok 8134
195: ok 8135
195: ok 8136
195: ok 8137
195: ok 8138
195: ok 8139
195: ok 8140
195: ok 8141
195: ok 8142
195: ok 8143
195: ok 8144
195: ok 8145
195: ok 8146
195: ok 8147
195: ok 8148
195: ok 8149
195: ok 8150
195: ok 8151
195: ok 8152
195: ok 8153
195: ok 8154
195: ok 8155
195: ok 8156
195: ok 8157
195: ok 8158
195: ok 8159
195: ok 8160
195: ok 8161
195: ok 8162
195: ok 8163
195: ok 8164
195: ok 8165
195: ok 8166
195: ok 8167
195: ok 8168
195: ok 8169
195: ok 8170
195: ok 8171
195: ok 8172
195: ok 8173
195: ok 8174
195: ok 8175
195: ok 8176
195: ok 8177
195: ok 8178
195: ok 8179
195: ok 8180
195: ok 8181
195: ok 8182
195: ok 8183
195: ok 8184
195: ok 8185
195: ok 8186
195: ok 8187
195: ok 8188
195: ok 8189
195: ok 8190
195: ok 8191
195: ok 8192
195: ok 8193
195: ok 8194
195: ok 8195
195: ok 8196
195: ok 8197
195: ok 8198
195: ok 8199
195: ok 8200
195: ok 8201
195: ok 8202
195: ok 8203
195: ok 8204
195: ok 8205
195: ok 8206
195: ok 8207
195: ok 8208
195: ok 8209
195: ok 8210
195: ok 8211
195: ok 8212
195: ok 8213
195: ok 8214
195: ok 8215
195: ok 8216
195: ok 8217
195: ok 8218
195: ok 8219
195: ok 8220
195: ok 8221
195: ok 8222
195: ok 8223
195: ok 8224
195: ok 8225
195: ok 8226
195: ok 8227
195: ok 8228
195: ok 8229
195: ok 8230
195: ok 8231
195: ok 8232
195: ok 8233
195: ok 8234
195: ok 8235
195: ok 8236
195: ok 8237
195: ok 8238
195: ok 8239
195: ok 8240
195: ok 8241
195: ok 8242
195: ok 8243
195: ok 8244
195: ok 8245
195: ok 8246
195: ok 8247
195: ok 8248
195: ok 8249
195: ok 8250
195: ok 8251
195: ok 8252
195: ok 8253
195: ok 8254
195: ok 8255
195: ok 8256
195: ok 8257
195: ok 8258
195: ok 8259
195: ok 8260
195: ok 8261
195: ok 8262
195: ok 8263
195: ok 8264
195: ok 8265
195: ok 8266
195: ok 8267
195: ok 8268
195: ok 8269
195: ok 8270
195: ok 8271
195: ok 8272
195: ok 8273
195: ok 8274
195: ok 8275
195: ok 8276
195: ok 8277
195: ok 8278
195: ok 8279
195: ok 8280
195: ok 8281
195: ok 8282
195: ok 8283
195: ok 8284
195: ok 8285
195: ok 8286
195: ok 8287
195: ok 8288
195: ok 8289
195: ok 8290
195: ok 8291
195: ok 8292
195: ok 8293
195: ok 8294
195: ok 8295
195: ok 8296
195: ok 8297
195: ok 8298
195: ok 8299
195: ok 8300
195: ok 8301
195: ok 8302
195: ok 8303
195: ok 8304
195: ok 8305
195: ok 8306
195: ok 8307
195: ok 8308
195: ok 8309
195: ok 8310
195: ok 8311
195: ok 8312
195: ok 8313
195: ok 8314
195: ok 8315
195: ok 8316
195: ok 8317
195: ok 8318
195: ok 8319
195: ok 8320
195: ok 8321
195: ok 8322
195: ok 8323
195: ok 8324
195: ok 8325
195: ok 8326
195: ok 8327
195: ok 8328
195: ok 8329
195: ok 8330
195: ok 8331
195: ok 8332
195: ok 8333
195: ok 8334
195: ok 8335
195: ok 8336
195: ok 8337
195: ok 8338
195: ok 8339
195: ok 8340
195: ok 8341
195: ok 8342
195: ok 8343
195: ok 8344
195: ok 8345
195: ok 8346
195: ok 8347
195: ok 8348
195: ok 8349
195: ok 8350
195: ok 8351
195: ok 8352
195: ok 8353
195: ok 8354
195: ok 8355
195: ok 8356
195: ok 8357
195: ok 8358
195: ok 8359
195: ok 8360
195: ok 8361
195: ok 8362
195: ok 8363
195: ok 8364
195: ok 8365
195: ok 8366
195: ok 8367
195: ok 8368
195: ok 8369
195: ok 8370
195: ok 8371
195: ok 8372
195: ok 8373
195: ok 8374
195: ok 8375
195: ok 8376
195: ok 8377
195: ok 8378
195: ok 8379
195: ok 8380
195: ok 8381
195: ok 8382
195: ok 8383
195: ok 8384
195: ok 8385
195: ok 8386
195: ok 8387
195: ok 8388
195: ok 8389
195: ok 8390
195: ok 8391
195: ok 8392
195: ok 8393
195: ok 8394
195: ok 8395
195: ok 8396
195: ok 8397
195: ok 8398
195: ok 8399
195: ok 8400
195: ok 8401
195: ok 8402
195: ok 8403
195: ok 8404
195: ok 8405
195: ok 8406
195: ok 8407
195: ok 8408
195: ok 8409
195: ok 8410
195: ok 8411
195: ok 8412
195: ok 8413
195: ok 8414
195: ok 8415
195: ok 8416
195: ok 8417
195: ok 8418
195: ok 8419
195: ok 8420
195: ok 8421
195: ok 8422
195: ok 8423
195: ok 8424
195: ok 8425
195: ok 8426
195: ok 8427
195: ok 8428
195: ok 8429
195: ok 8430
195: ok 8431
195: ok 8432
195: ok 8433
195: ok 8434
195: ok 8435
195: ok 8436
195: ok 8437
195: ok 8438
195: ok 8439
195: ok 8440
195: ok 8441
195: ok 8442
195: ok 8443
195: ok 8444
195: ok 8445
195: ok 8446
195: ok 8447
195: ok 8448
195: ok 8449
195: ok 8450
195: ok 8451
195: ok 8452
195: ok 8453
195: ok 8454
195: ok 8455
195: ok 8456
195: ok 8457
195: ok 8458
195: ok 8459
195: ok 8460
195: ok 8461
195: ok 8462
195: ok 8463
195: ok 8464
195: ok 8465
195: ok 8466
195: ok 8467
195: ok 8468
195: ok 8469
195: ok 8470
195: ok 8471
195: ok 8472
195: ok 8473
195: ok 8474
195: ok 8475
195: ok 8476
195: ok 8477
195: ok 8478
195: ok 8479
195: ok 8480
195: ok 8481
195: ok 8482
195: ok 8483
195: ok 8484
195: ok 8485
195: ok 8486
195: ok 8487
195: ok 8488
195: ok 8489
195: ok 8490
195: ok 8491
195: ok 8492
195: ok 8493
195: ok 8494
195: ok 8495
195: ok 8496
195: ok 8497
195: ok 8498
195: ok 8499
195: ok 8500
195: ok 8501
195: ok 8502
195: ok 8503
195: ok 8504
195: ok 8505
195: ok 8506
195: ok 8507
195: ok 8508
195: ok 8509
195: ok 8510
195: ok 8511
195: ok 8512
195: ok 8513
195: ok 8514
195: ok 8515
195: ok 8516
195: ok 8517
195: ok 8518
195: ok 8519
195: ok 8520
195: ok 8521
195: ok 8522
195: ok 8523
195: ok 8524
195: ok 8525
195: ok 8526
195: ok 8527
195: ok 8528
195: ok 8529
195: ok 8530
195: ok 8531
195: ok 8532
195: ok 8533
195: ok 8534
195: ok 8535
195: ok 8536
195: ok 8537
195: ok 8538
195: ok 8539
195: ok 8540
195: ok 8541
195: ok 8542
195: ok 8543
195: ok 8544
195: ok 8545
195: ok 8546
195: ok 8547
195: ok 8548
195: ok 8549
195: ok 8550
195: ok 8551
195: ok 8552
195: ok 8553
195: ok 8554
195: ok 8555
195: ok 8556
195: ok 8557
195: ok 8558
195: ok 8559
195: ok 8560
195: ok 8561
195: ok 8562
195: ok 8563
195: ok 8564
195: ok 8565
195: ok 8566
195: ok 8567
195: ok 8568
195: ok 8569
195: ok 8570
195: ok 8571
195: ok 8572
195: ok 8573
195: ok 8574
195: ok 8575
195: ok 8576
195: ok 8577
195: ok 8578
195: ok 8579
195: ok 8580
195: ok 8581
195: ok 8582
195: ok 8583
195: ok 8584
195: ok 8585
195: ok 8586
195: ok 8587
195: ok 8588
195: ok 8589
195: ok 8590
195: ok 8591
195: ok 8592
195: ok 8593
195: ok 8594
195: ok 8595
195: ok 8596
195: ok 8597
195: ok 8598
195: ok 8599
195: ok 8600
195: ok 8601
195: ok 8602
195: ok 8603
195: ok 8604
195: ok 8605
195: ok 8606
195: ok 8607
195: ok 8608
195: ok 8609
195: ok 8610
195: ok 8611
195: ok 8612
195: ok 8613
195: ok 8614
195: ok 8615
195: ok 8616
195: ok 8617
195: ok 8618
195: ok 8619
195: ok 8620
195: ok 8621
195: ok 8622
195: ok 8623
195: ok 8624
195: ok 8625
195: ok 8626
195: ok 8627
195: ok 8628
195: ok 8629
195: ok 8630
195: ok 8631
195: ok 8632
195: ok 8633
195: ok 8634
195: ok 8635
195: ok 8636
195: ok 8637
195: ok 8638
195: ok 8639
195: ok 8640
195: ok 8641
195: ok 8642
195: ok 8643
195: ok 8644
195: ok 8645
195: ok 8646
195: ok 8647
195: ok 8648
195: ok 8649
195: ok 8650
195: ok 8651
195: ok 8652
195: ok 8653
195: ok 8654
195: ok 8655
195: ok 8656
195: ok 8657
195: ok 8658
195: ok 8659
195: ok 8660
195: ok 8661
195: ok 8662
195: ok 8663
195: ok 8664
195: ok 8665
195: ok 8666
195: ok 8667
195: ok 8668
195: ok 8669
195: ok 8670
195: ok 8671
195: ok 8672
195: ok 8673
195: ok 8674
195: ok 8675
195: ok 8676
195: ok 8677
195: ok 8678
195: ok 8679
195: ok 8680
195: ok 8681
195: ok 8682
195: ok 8683
195: ok 8684
195: ok 8685
195: ok 8686
195: ok 8687
195: ok 8688
195: ok 8689
195: ok 8690
195: ok 8691
195: ok 8692
195: ok 8693
195: ok 8694
195: ok 8695
195: ok 8696
195: ok 8697
195: ok 8698
195: ok 8699
195: ok 8700
195: ok 8701
195: ok 8702
195: ok 8703
195: ok 8704
195: ok 8705
195: ok 8706
195: ok 8707
195: ok 8708
195: ok 8709
195: ok 8710
195: ok 8711
195: ok 8712
195: ok 8713
195: ok 8714
195: ok 8715
195: ok 8716
195: ok 8717
195: ok 8718
195: ok 8719
195: ok 8720
195: ok 8721
195: ok 8722
195: ok 8723
195: ok 8724
195: ok 8725
195: ok 8726
195: ok 8727
195: ok 8728
195: ok 8729
195: ok 8730
195: ok 8731
195: ok 8732
195: ok 8733
195: ok 8734
195: ok 8735
195: ok 8736
195: ok 8737
195: ok 8738
195: ok 8739
195: ok 8740
195: ok 8741
195: ok 8742
195: ok 8743
195: ok 8744
195: ok 8745
195: ok 8746
195: ok 8747
195: ok 8748
195: ok 8749
195: ok 8750
195: ok 8751
195: ok 8752
195: ok 8753
195: ok 8754
195: ok 8755
195: ok 8756
195: ok 8757
195: ok 8758
195: ok 8759
195: ok 8760
195: ok 8761
195: ok 8762
195: ok 8763
195: ok 8764
195: ok 8765
195: ok 8766
195: ok 8767
195: ok 8768
195: ok 8769
195: ok 8770
195: ok 8771
195: ok 8772
195: ok 8773
195: ok 8774
195: ok 8775
195: ok 8776
195: ok 8777
195: ok 8778
195: ok 8779
195: ok 8780
195: ok 8781
195: ok 8782
195: ok 8783
195: ok 8784
195: ok 8785
195: ok 8786
195: ok 8787
195: ok 8788
195: ok 8789
195: ok 8790
195: ok 8791
195: ok 8792
195: ok 8793
195: ok 8794
195: ok 8795
195: ok 8796
195: ok 8797
195: ok 8798
195: ok 8799
195: ok 8800
195: ok 8801
195: ok 8802
195: ok 8803
195: ok 8804
195: ok 8805
195: ok 8806
195: ok 8807
195: ok 8808
195: ok 8809
195: ok 8810
195: ok 8811
195: ok 8812
195: ok 8813
195: ok 8814
195: ok 8815
195: ok 8816
195: ok 8817
195: ok 8818
195: ok 8819
195: ok 8820
195: ok 8821
195: ok 8822
195: ok 8823
195: ok 8824
195: ok 8825
195: ok 8826
195: ok 8827
195: ok 8828
195: ok 8829
195: ok 8830
195: ok 8831
195: ok 8832
195: ok 8833
195: ok 8834
195: ok 8835
195: ok 8836
195: ok 8837
195: ok 8838
195: ok 8839
195: ok 8840
195: ok 8841
195: ok 8842
195: ok 8843
195: ok 8844
195: ok 8845
195: ok 8846
195: ok 8847
195: ok 8848
195: ok 8849
195: ok 8850
195: ok 8851
195: ok 8852
195: ok 8853
195: ok 8854
195: ok 8855
195: ok 8856
195: ok 8857
195: ok 8858
195: ok 8859
195: ok 8860
195: ok 8861
195: ok 8862
195: ok 8863
195: ok 8864
195: ok 8865
195: ok 8866
195: ok 8867
195: ok 8868
195: ok 8869
195: ok 8870
195: ok 8871
195: ok 8872
195: ok 8873
195: ok 8874
195: ok 8875
195: ok 8876
195: ok 8877
195: ok 8878
195: ok 8879
195: ok 8880
195: ok 8881
195: ok 8882
195: ok 8883
195: ok 8884
195: ok 8885
195: ok 8886
195: ok 8887
195: ok 8888
195: ok 8889
195: ok 8890
195: ok 8891
195: ok 8892
195: ok 8893
195: ok 8894
195: ok 8895
195: ok 8896
195: ok 8897
195: ok 8898
195: ok 8899
195: ok 8900
195: ok 8901
195: ok 8902
195: ok 8903
195: ok 8904
195: ok 8905
195: ok 8906
195: ok 8907
195: ok 8908
195: ok 8909
195: ok 8910
195: ok 8911
195: ok 8912
195: ok 8913
195: ok 8914
195: ok 8915
195: ok 8916
195: ok 8917
195: ok 8918
195: ok 8919
195: ok 8920
195: ok 8921
195: ok 8922
195: ok 8923
195: ok 8924
195: ok 8925
195: ok 8926
195: ok 8927
195: ok 8928
195: ok 8929
195: ok 8930
195: ok 8931
195: ok 8932
195: ok 8933
195: ok 8934
195: ok 8935
195: ok 8936
195: ok 8937
195: ok 8938
195: ok 8939
195: ok 8940
195: ok 8941
195: ok 8942
195: ok 8943
195: ok 8944
195: ok 8945
195: ok 8946
195: ok 8947
195: ok 8948
195: ok 8949
195: ok 8950
195: ok 8951
195: ok 8952
195: ok 8953
195: ok 8954
195: ok 8955
195: ok 8956
195: ok 8957
195: ok 8958
195: ok 8959
195: ok 8960
195: ok 8961
195: ok 8962
195: ok 8963
195: ok 8964
195: ok 8965
195: ok 8966
195: ok 8967
195: ok 8968
195: ok 8969
195: ok 8970
195: ok 8971
195: ok 8972
195: ok 8973
195: ok 8974
195: ok 8975
195: ok 8976
195: ok 8977
195: ok 8978
195: ok 8979
195: ok 8980
195: ok 8981
195: ok 8982
195: ok 8983
195: ok 8984
195: ok 8985
195: ok 8986
195: ok 8987
195: ok 8988
195: ok 8989
195: ok 8990
195: ok 8991
195: ok 8992
195: ok 8993
195: ok 8994
195: ok 8995
195: ok 8996
195: ok 8997
195: ok 8998
195: ok 8999
195: ok 9000
195: ok 9001
195: ok 9002
195: ok 9003
195: ok 9004
195: ok 9005
195: ok 9006
195: ok 9007
195: ok 9008
195: ok 9009
195: ok 9010
195: ok 9011
195: ok 9012
195: ok 9013
195: ok 9014
195: ok 9015
195: ok 9016
195: ok 9017
195: ok 9018
195: ok 9019
195: ok 9020
195: ok 9021
195: ok 9022
195: ok 9023
195: ok 9024
195: ok 9025
195: ok 9026
195: ok 9027
195: ok 9028
195: ok 9029
195: ok 9030
195: ok 9031
195: ok 9032
195: ok 9033
195: ok 9034
195: ok 9035
195: ok 9036
195: ok 9037
195: ok 9038
195: ok 9039
195: ok 9040
195: ok 9041
195: ok 9042
195: ok 9043
195: ok 9044
195: ok 9045
195: ok 9046
195: ok 9047
195: ok 9048
195: ok 9049
195: ok 9050
195: ok 9051
195: ok 9052
195: ok 9053
195: ok 9054
195: ok 9055
195: ok 9056
195: ok 9057
195: ok 9058
195: ok 9059
195: ok 9060
195: ok 9061
195: ok 9062
195: ok 9063
195: ok 9064
195: ok 9065
195: ok 9066
195: ok 9067
195: ok 9068
195: ok 9069
195: ok 9070
195: ok 9071
195: ok 9072
195: ok 9073
195: ok 9074
195: ok 9075
195: ok 9076
195: ok 9077
195: ok 9078
195: ok 9079
195: ok 9080
195: ok 9081
195: ok 9082
195: ok 9083
195: ok 9084
195: ok 9085
195: ok 9086
195: ok 9087
195: ok 9088
195: ok 9089
195: ok 9090
195: ok 9091
195: ok 9092
195: ok 9093
195: ok 9094
195: ok 9095
195: ok 9096
195: ok 9097
195: ok 9098
195: ok 9099
195: ok 9100
195: ok 9101
195: ok 9102
195: ok 9103
195: ok 9104
195: ok 9105
195: ok 9106
195: ok 9107
195: ok 9108
195: ok 9109
195: ok 9110
195: ok 9111
195: ok 9112
195: ok 9113
195: ok 9114
195: ok 9115
195: ok 9116
195: ok 9117
195: ok 9118
195: ok 9119
195: ok 9120
195: ok 9121
195: ok 9122
195: ok 9123
195: ok 9124
195: ok 9125
195: ok 9126
195: ok 9127
195: ok 9128
195: ok 9129
195: ok 9130
195: ok 9131
195: ok 9132
195: ok 9133
195: ok 9134
195: ok 9135
195: ok 9136
195: ok 9137
195: ok 9138
195: ok 9139
195: ok 9140
195: ok 9141
195: ok 9142
195: ok 9143
195: ok 9144
195: ok 9145
195: ok 9146
195: ok 9147
195: ok 9148
195: ok 9149
195: ok 9150
195: ok 9151
195: ok 9152
195: ok 9153
195: ok 9154
195: ok 9155
195: ok 9156
195: ok 9157
195: ok 9158
195: ok 9159
195: ok 9160
195: ok 9161
195: ok 9162
195: ok 9163
195: ok 9164
195: ok 9165
195: ok 9166
195: ok 9167
195: ok 9168
195: ok 9169
195: ok 9170
195: ok 9171
195: ok 9172
195: ok 9173
195: ok 9174
195: ok 9175
195: ok 9176
195: ok 9177
195: ok 9178
195: ok 9179
195: ok 9180
195: ok 9181
195: ok 9182
195: ok 9183
195: ok 9184
195: ok 9185
195: ok 9186
195: ok 9187
195: ok 9188
195: ok 9189
195: ok 9190
195: ok 9191
195: ok 9192
195: ok 9193
195: ok 9194
195: ok 9195
195: ok 9196
195: ok 9197
195: ok 9198
195: ok 9199
195: ok 9200
195: ok 9201
195: ok 9202
195: ok 9203
195: ok 9204
195: ok 9205
195: ok 9206
195: ok 9207
195: ok 9208
195: ok 9209
195: ok 9210
195: ok 9211
195: ok 9212
195: ok 9213
195: ok 9214
195: ok 9215
195: ok 9216
195: ok 9217
195: ok 9218
195: ok 9219
195: ok 9220
195: ok 9221
195: ok 9222
195: ok 9223
195: ok 9224
195: ok 9225
195: ok 9226
195: ok 9227
195: ok 9228
195: ok 9229
195: ok 9230
195: ok 9231
195: ok 9232
195: ok 9233
195: ok 9234
195: ok 9235
195: ok 9236
195: ok 9237
195: ok 9238
195: ok 9239
195: ok 9240
195: ok 9241
195: ok 9242
195: ok 9243
195: ok 9244
195: ok 9245
195: ok 9246
195: ok 9247
195: ok 9248
195: ok 9249
195: ok 9250
195: ok 9251
195: ok 9252
195: ok 9253
195: ok 9254
195: ok 9255
195: ok 9256
195: ok 9257
195: ok 9258
195: ok 9259
195: ok 9260
195: ok 9261
195: ok 9262
195: ok 9263
195: ok 9264
195: ok 9265
195: ok 9266
195: ok 9267
195: ok 9268
195: ok 9269
195: ok 9270
195: ok 9271
195: ok 9272
195: ok 9273
195: ok 9274
195: ok 9275
195: ok 9276
195: ok 9277
195: ok 9278
195: ok 9279
195: ok 9280
195: ok 9281
195: ok 9282
195: ok 9283
195: ok 9284
195: ok 9285
195: ok 9286
195: ok 9287
195: ok 9288
195: ok 9289
195: ok 9290
195: ok 9291
195: ok 9292
195: ok 9293
195: ok 9294
195: ok 9295
195: ok 9296
195: ok 9297
195: ok 9298
195: ok 9299
195: ok 9300
195: ok 9301
195: ok 9302
195: ok 9303
195: ok 9304
195: ok 9305
195: ok 9306
195: ok 9307
195: ok 9308
195: ok 9309
195: ok 9310
195: ok 9311
195: ok 9312
195: ok 9313
195: ok 9314
195: ok 9315
195: ok 9316
195: ok 9317
195: ok 9318
195: ok 9319
195: ok 9320
195: ok 9321
195: ok 9322
195: ok 9323
195: ok 9324
195: ok 9325
195: ok 9326
195: ok 9327
195: ok 9328
195: ok 9329
195: ok 9330
195: ok 9331
195: ok 9332
195: ok 9333
195: ok 9334
195: ok 9335
195: ok 9336
195: ok 9337
195: ok 9338
195: ok 9339
195: ok 9340
195: ok 9341
195: ok 9342
195: ok 9343
195: ok 9344
195: ok 9345
195: ok 9346
195: ok 9347
195: ok 9348
195: ok 9349
195: ok 9350
195: ok 9351
195: ok 9352
195: ok 9353
195: ok 9354
195: ok 9355
195: ok 9356
195: ok 9357
195: ok 9358
195: ok 9359
195: ok 9360
195: ok 9361
195: ok 9362
195: ok 9363
195: ok 9364
195: ok 9365
195: ok 9366
195: ok 9367
195: ok 9368
195: ok 9369
195: ok 9370
195: ok 9371
195: ok 9372
195: ok 9373
195: ok 9374
195: ok 9375
195: ok 9376
195: ok 9377
195: ok 9378
195: ok 9379
195: ok 9380
195: ok 9381
195: ok 9382
195: ok 9383
195: ok 9384
195: ok 9385
195: ok 9386
195: ok 9387
195: ok 9388
195: ok 9389
195: ok 9390
195: ok 9391
195: ok 9392
195: ok 9393
195: ok 9394
195: ok 9395
195: ok 9396
195: ok 9397
195: ok 9398
195: ok 9399
195: ok 9400
195: ok 9401
195: ok 9402
195: ok 9403
195: ok 9404
195: ok 9405
195: ok 9406
195: ok 9407
195: ok 9408
195: ok 9409
195: ok 9410
195: ok 9411
195: ok 9412
195: ok 9413
195: ok 9414
195: ok 9415
195: ok 9416
195: ok 9417
195: ok 9418
195: ok 9419
195: ok 9420
195: ok 9421
195: ok 9422
195: ok 9423
195: ok 9424
195: ok 9425
195: ok 9426
195: ok 9427
195: ok 9428
195: ok 9429
195: ok 9430
195: ok 9431
195: ok 9432
195: ok 9433
195: ok 9434
195: ok 9435
195: ok 9436
195: ok 9437
195: ok 9438
195: ok 9439
195: ok 9440
195: ok 9441
195: ok 9442
195: ok 9443
195: ok 9444
195: ok 9445
195: ok 9446
195: ok 9447
195: ok 9448
195: ok 9449
195: ok 9450
195: ok 9451
195: ok 9452
195: ok 9453
195: ok 9454
195: ok 9455
195: ok 9456
195: ok 9457
195: ok 9458
195: ok 9459
195: ok 9460
195: ok 9461
195: ok 9462
195: ok 9463
195: ok 9464
195: ok 9465
195: ok 9466
195: ok 9467
195: ok 9468
195: ok 9469
195: ok 9470
195: ok 9471
195: ok 9472
195: ok 9473
195: ok 9474
195: ok 9475
195: ok 9476
195: ok 9477
195: ok 9478
195: ok 9479
195: ok 9480
195: ok 9481
195: ok 9482
195: ok 9483
195: ok 9484
195: ok 9485
195: ok 9486
195: ok 9487
195: ok 9488
195: ok 9489
195: ok 9490
195: ok 9491
195: ok 9492
195: ok 9493
195: ok 9494
195: ok 9495
195: ok 9496
195: ok 9497
195: ok 9498
195: ok 9499
195: ok 9500
195: ok 9501
195: ok 9502
195: ok 9503
195: ok 9504
195: ok 9505
195: ok 9506
195: ok 9507
195: ok 9508
195: ok 9509
195: ok 9510
195: ok 9511
195: ok 9512
195: ok 9513
195: ok 9514
195: ok 9515
195: ok 9516
195: ok 9517
195: ok 9518
195: ok 9519
195: ok 9520
195: ok 9521
195: ok 9522
195: ok 9523
195: ok 9524
195: ok 9525
195: ok 9526
195: ok 9527
195: ok 9528
195: ok 9529
195: ok 9530
195: ok 9531
195: ok 9532
195: ok 9533
195: ok 9534
195: ok 9535
195: ok 9536
195: ok 9537
195: ok 9538
195: ok 9539
195: ok 9540
195: ok 9541
195: ok 9542
195: ok 9543
195: ok 9544
195: ok 9545
195: ok 9546
195: ok 9547
195: ok 9548
195: ok 9549
195: ok 9550
195: ok 9551
195: ok 9552
195: ok 9553
195: ok 9554
195: ok 9555
195: ok 9556
195: ok 9557
195: ok 9558
195: ok 9559
195: ok 9560
195: ok 9561
195: ok 9562
195: ok 9563
195: ok 9564
195: ok 9565
195: ok 9566
195: ok 9567
195: ok 9568
195: ok 9569
195: ok 9570
195: ok 9571
195: ok 9572
195: ok 9573
195: ok 9574
195: ok 9575
195: ok 9576
195: ok 9577
195: ok 9578
195: ok 9579
195: ok 9580
195: ok 9581
195: ok 9582
195: ok 9583
195: ok 9584
195: ok 9585
195: ok 9586
195: ok 9587
195: ok 9588
195: ok 9589
195: ok 9590
195: ok 9591
195: ok 9592
195: ok 9593
195: ok 9594
195: ok 9595
195: ok 9596
195: ok 9597
195: ok 9598
195: ok 9599
195: ok 9600
195: ok 9601
195: ok 9602
195: ok 9603
195: ok 9604
195: ok 9605
195: ok 9606
195: ok 9607
195: ok 9608
195: ok 9609
195: ok 9610
195: ok 9611
195: ok 9612
195: ok 9613
195: ok 9614
195: ok 9615
195: ok 9616
195: ok 9617
195: ok 9618
195: ok 9619
195: ok 9620
195: ok 9621
195: ok 9622
195: ok 9623
195: ok 9624
195: ok 9625
195: ok 9626
195: ok 9627
195: ok 9628
195: ok 9629
195: ok 9630
195: ok 9631
195: ok 9632
195: ok 9633
195: ok 9634
195: ok 9635
195: ok 9636
195: ok 9637
195: ok 9638
195: ok 9639
195: ok 9640
195: ok 9641
195: ok 9642
195: ok 9643
195: ok 9644
195: ok 9645
195: ok 9646
195: ok 9647
195: ok 9648
195: ok 9649
195: ok 9650
195: ok 9651
195: ok 9652
195: ok 9653
195: ok 9654
195: ok 9655
195: ok 9656
195: ok 9657
195: ok 9658
195: ok 9659
195: ok 9660
195: ok 9661
195: ok 9662
195: ok 9663
195: ok 9664
195: ok 9665
195: ok 9666
195: ok 9667
195: ok 9668
195: ok 9669
195: ok 9670
195: ok 9671
195: ok 9672
195: ok 9673
195: ok 9674
195: ok 9675
195: ok 9676
195: ok 9677
195: ok 9678
195: ok 9679
195: ok 9680
195: ok 9681
195: ok 9682
195: ok 9683
195: ok 9684
195: ok 9685
195: ok 9686
195: ok 9687
195: ok 9688
195: ok 9689
195: ok 9690
195: ok 9691
195: ok 9692
195: ok 9693
195: ok 9694
195: ok 9695
195: ok 9696
195: ok 9697
195: ok 9698
195: ok 9699
195: ok 9700
195: ok 9701
195: ok 9702
195: ok 9703
195: ok 9704
195: ok 9705
195: ok 9706
195: ok 9707
195: ok 9708
195: ok 9709
195: ok 9710
195: ok 9711
195: ok 9712
195: ok 9713
195: ok 9714
195: ok 9715
195: ok 9716
195: ok 9717
195: ok 9718
195: ok 9719
195: ok 9720
195: ok 9721
195: ok 9722
195: ok 9723
195: ok 9724
195: ok 9725
195: ok 9726
195: ok 9727
195: ok 9728
195: ok 9729
195: ok 9730
195: ok 9731
195: ok 9732
195: ok 9733
195: ok 9734
195: ok 9735
195: ok 9736
195: ok 9737
195: ok 9738
195: ok 9739
195: ok 9740
195: ok 9741
195: ok 9742
195: ok 9743
195: ok 9744
195: ok 9745
195: ok 9746
195: ok 9747
195: ok 9748
195: ok 9749
195: ok 9750
195: ok 9751
195: ok 9752
195: ok 9753
195: ok 9754
195: ok 9755
195: ok 9756
195: ok 9757
195: ok 9758
195: ok 9759
195: ok 9760
195: ok 9761
195: ok 9762
195: ok 9763
195: ok 9764
195: ok 9765
195: ok 9766
195: ok 9767
195: ok 9768
195: ok 9769
195: ok 9770
195: ok 9771
195: ok 9772
195: ok 9773
195: ok 9774
195: ok 9775
195: ok 9776
195: ok 9777
195: ok 9778
195: ok 9779
195: ok 9780
195: ok 9781
195: ok 9782
195: ok 9783
195: ok 9784
195: ok 9785
195: ok 9786
195: ok 9787
195: ok 9788
195: ok 9789
195: ok 9790
195: ok 9791
195: ok 9792
195: ok 9793
195: ok 9794
195: ok 9795
195: ok 9796
195: ok 9797
195: ok 9798
195: ok 9799
195: ok 9800
195: ok 9801
195: ok 9802
195: ok 9803
195: ok 9804
195: ok 9805
195: ok 9806
195: ok 9807
195: ok 9808
195: ok 9809
195: ok 9810
195: ok 9811
195: ok 9812
195: ok 9813
195: ok 9814
195: ok 9815
195: ok 9816
195: ok 9817
195: ok 9818
195: ok 9819
195: ok 9820
195: ok 9821
195: ok 9822
195: ok 9823
195: ok 9824
195: ok 9825
195: ok 9826
195: ok 9827
195: ok 9828
195: ok 9829
195: ok 9830
195: ok 9831
195: ok 9832
195: ok 9833
195: ok 9834
195: ok 9835
195: ok 9836
195: ok 9837
195: ok 9838
195: ok 9839
195: ok 9840
195: ok 9841
195: ok 9842
195: ok 9843
195: ok 9844
195: ok 9845
195: ok 9846
195: ok 9847
195: ok 9848
195: ok 9849
195: ok 9850
195: ok 9851
195: ok 9852
195: ok 9853
195: ok 9854
195: ok 9855
195: ok 9856
195: ok 9857
195: ok 9858
195: ok 9859
195: ok 9860
195: ok 9861
195: ok 9862
195: ok 9863
195: ok 9864
195: ok 9865
195: ok 9866
195: ok 9867
195: ok 9868
195: ok 9869
195: ok 9870
195: ok 9871
195: ok 9872
195: ok 9873
195: ok 9874
195: ok 9875
195: ok 9876
195: ok 9877
195: ok 9878
195: ok 9879
195: ok 9880
195: ok 9881
195: ok 9882
195: ok 9883
195: ok 9884
195: ok 9885
195: ok 9886
195: ok 9887
195: ok 9888
195: ok 9889
195: ok 9890
195: ok 9891
195: ok 9892
195: ok 9893
195: ok 9894
195: ok 9895
195: ok 9896
195: ok 9897
195: ok 9898
195: ok 9899
195: ok 9900
195: ok 9901
195: ok 9902
195: ok 9903
195: ok 9904
195: ok 9905
195: ok 9906
195: ok 9907
195: ok 9908
195: ok 9909
195: ok 9910
195: ok 9911
195: ok 9912
195: ok 9913
195: ok 9914
195: ok 9915
195: ok 9916
195: ok 9917
195: ok 9918
195: ok 9919
195: ok 9920
195: ok 9921
195: ok 9922
195: ok 9923
195: ok 9924
195: ok 9925
195: ok 9926
195: ok 9927
195: ok 9928
195: ok 9929
195: ok 9930
195: ok 9931
195: ok 9932
195: ok 9933
195: ok 9934
195: ok 9935
195: ok 9936
195: ok 9937
195: ok 9938
195: ok 9939
195: ok 9940
195: ok 9941
195: ok 9942
195: ok 9943
195: ok 9944
195: ok 9945
195: ok 9946
195: ok 9947
195: ok 9948
195: ok 9949
195: ok 9950
195: ok 9951
195: ok 9952
195: ok 9953
195: ok 9954
195: ok 9955
195: ok 9956
195: ok 9957
195: ok 9958
195: ok 9959
195: ok 9960
195: ok 9961
195: ok 9962
195: ok 9963
195: ok 9964
195: ok 9965
195: ok 9966
195: ok 9967
195: ok 9968
195: ok 9969
195: ok 9970
195: ok 9971
195: ok 9972
195: ok 9973
195: ok 9974
195: ok 9975
195: ok 9976
195: ok 9977
195: ok 9978
195: ok 9979
195: ok 9980
195: ok 9981
195: ok 9982
195: ok 9983
195: ok 9984
195: ok 9985
195: ok 9986
195: ok 9987
195: ok 9988
195: ok 9989
195: ok 9990
195: ok 9991
195: ok 9992
195: ok 9993
195: ok 9994
195: ok 9995
195: ok 9996
195: ok 9997
195: ok 9998
195: ok 9999
195: ok 10000
195: ok 10001
195: ok 10002
195: ok 10003
195: ok 10004
195: ok 10005
195: ok 10006
195: ok 10007
195: ok 10008
195: ok 10009
195: ok 10010
195: ok 10011
195: ok 10012
195: ok 10013
195: ok 10014
195: ok 10015
195: ok 10016
195: ok 10017
195: ok 10018
195: ok 10019
195: ok 10020
195: ok 10021
195: ok 10022
195: ok 10023
195: ok 10024
195: ok 10025
195: ok 10026
195: ok 10027
195: ok 10028
195: ok 10029
195: ok 10030
195: ok 10031
195: ok 10032
195: ok 10033
195: ok 10034
195: ok 10035
195: ok 10036
195: ok 10037
195: ok 10038
195: ok 10039
195: ok 10040
195: ok 10041
195: ok 10042
195: ok 10043
195: ok 10044
195: ok 10045
195: ok 10046
195: ok 10047
195: ok 10048
195: ok 10049
195: ok 10050
195: ok 10051
195: ok 10052
195: ok 10053
195: ok 10054
195: ok 10055
195: ok 10056
195: ok 10057
195: ok 10058
195: ok 10059
195: ok 10060
195: ok 10061
195: ok 10062
195: ok 10063
195: ok 10064
195: ok 10065
195: ok 10066
195: ok 10067
195: ok 10068
195: ok 10069
195: ok 10070
195: ok 10071
195: ok 10072
195: ok 10073
195: ok 10074
195: ok 10075
195: ok 10076
195: ok 10077
195: ok 10078
195: ok 10079
195: ok 10080
195: ok 10081
195: ok 10082
195: ok 10083
195: ok 10084
195: ok 10085
195: ok 10086
195: ok 10087
195: ok 10088
195: ok 10089
195: ok 10090
195: ok 10091
195: ok 10092
195: ok 10093
195: ok 10094
195: ok 10095
195: ok 10096
195: ok 10097
195: ok 10098
195: ok 10099
195: ok 10100
195: ok 10101
195: ok 10102
195: ok 10103
195: ok 10104
195: ok 10105
195: ok 10106
195: ok 10107
195: ok 10108
195: ok 10109
195: ok 10110
195: ok 10111
195: ok 10112
195: ok 10113
195: ok 10114
195: ok 10115
195: ok 10116
195: ok 10117
195: ok 10118
195: ok 10119
195: ok 10120
195: ok 10121
195: ok 10122
195: ok 10123
195: ok 10124
195: ok 10125
195: ok 10126
195: ok 10127
195: ok 10128
195: ok 10129
195: ok 10130
195: ok 10131
195: ok 10132
195: ok 10133
195: ok 10134
195: ok 10135
195: ok 10136
195: ok 10137
195: ok 10138
195: ok 10139
195: ok 10140
195: ok 10141
195: ok 10142
195: ok 10143
195: ok 10144
195: ok 10145
195: ok 10146
195: ok 10147
195: ok 10148
195: ok 10149
195: ok 10150
195: ok 10151
195: ok 10152
195: ok 10153
195: ok 10154
195: ok 10155
195: ok 10156
195: ok 10157
195: ok 10158
195: ok 10159
195: ok 10160
195: ok 10161
195: ok 10162
195: ok 10163
195: ok 10164
195: ok 10165
195: ok 10166
195: ok 10167
195: ok 10168
195: ok 10169
195: ok 10170
195: ok 10171
195: ok 10172
195: ok 10173
195: ok 10174
195: ok 10175
195: ok 10176
195: ok 10177
195: ok 10178
195: ok 10179
195: ok 10180
195: ok 10181
195: ok 10182
195: ok 10183
195: ok 10184
195: ok 10185
195: ok 10186
195: ok 10187
195: ok 10188
195: ok 10189
195: ok 10190
195: ok 10191
195: ok 10192
195: ok 10193
195: ok 10194
195: ok 10195
195: ok 10196
195: ok 10197
195: ok 10198
195: ok 10199
195: ok 10200
195: ok 10201
195: ok 10202
195: ok 10203
195: ok 10204
195: ok 10205
195: ok 10206
195: ok 10207
195: ok 10208
195: ok 10209
195: ok 10210
195: ok 10211
195: ok 10212
195: ok 10213
195: ok 10214
195: ok 10215
195: ok 10216
195: ok 10217
195: ok 10218
195: ok 10219
195: ok 10220
195: ok 10221
195: ok 10222
195: ok 10223
195: ok 10224
195: ok 10225
195: ok 10226
195: ok 10227
195: ok 10228
195: ok 10229
195: ok 10230
195: ok 10231
195: ok 10232
195: ok 10233
195: ok 10234
195: ok 10235
195: ok 10236
195: ok 10237
195: ok 10238
195: ok 10239
195: ok 10240
195: ok 10241
195: ok 10242
195: ok 10243
195: ok 10244
195: ok 10245
195: ok 10246
195: ok 10247
195: ok 10248
195: ok 10249
195: ok 10250
195: ok 10251
195: ok 10252
195: ok 10253
195: ok 10254
195: ok 10255
195: ok 10256
195: ok 10257
195: ok 10258
195: ok 10259
195: ok 10260
195: ok 10261
195: ok 10262
195: ok 10263
195: ok 10264
195: ok 10265
195: ok 10266
195: ok 10267
195: ok 10268
195: ok 10269
195: ok 10270
195: ok 10271
195: ok 10272
195: ok 10273
195: ok 10274
195: ok 10275
195: ok 10276
195: ok 10277
195: ok 10278
195: ok 10279
195: ok 10280
195: ok 10281
195: ok 10282
195: ok 10283
195: ok 10284
195: ok 10285
195: ok 10286
195: ok 10287
195: ok 10288
195: ok 10289
195: ok 10290
195: ok 10291
195: ok 10292
195: ok 10293
195: ok 10294
195: ok 10295
195: ok 10296
195: ok 10297
195: ok 10298
195: ok 10299
195: ok 10300
195: ok 10301
195: ok 10302
195: ok 10303
195: ok 10304
195: ok 10305
195: ok 10306
195: ok 10307
195: ok 10308
195: ok 10309
195: ok 10310
195: ok 10311
195: ok 10312
195: ok 10313
195: ok 10314
195: ok 10315
195: ok 10316
195: ok 10317
195: ok 10318
195: ok 10319
195: ok 10320
195: ok 10321
195: ok 10322
195: ok 10323
195: ok 10324
195: ok 10325
195: ok 10326
195: ok 10327
195: ok 10328
195: ok 10329
195: ok 10330
195: ok 10331
195: ok 10332
195: ok 10333
195: ok 10334
195: ok 10335
195: ok 10336
195: ok 10337
195: ok 10338
195: ok 10339
195: ok 10340
195: ok 10341
195: ok 10342
195: ok 10343
195: ok 10344
195: ok 10345
195: ok 10346
195: ok 10347
195: ok 10348
195: ok 10349
195: ok 10350
195: ok 10351
195: ok 10352
195: ok 10353
195: ok 10354
195: ok 10355
195: ok 10356
195: ok 10357
195: ok 10358
195: ok 10359
195: ok 10360
195: ok 10361
195: ok 10362
195: ok 10363
195: ok 10364
195: ok 10365
195: ok 10366
195: ok 10367
195: ok 10368
195: ok 10369
195: ok 10370
195: ok 10371
195: ok 10372
195: ok 10373
195: ok 10374
195: ok 10375
195: ok 10376
195: ok 10377
195: ok 10378
195: ok 10379
195: ok 10380
195: ok 10381
195: ok 10382
195: ok 10383
195: ok 10384
195: ok 10385
195: ok 10386
195: ok 10387
195: ok 10388
195: ok 10389
195: ok 10390
195: ok 10391
195: ok 10392
195: ok 10393
195: ok 10394
195: ok 10395
195: ok 10396
195: ok 10397
195: ok 10398
195: ok 10399
195: ok 10400
195: ok 10401
195: ok 10402
195: ok 10403
195: ok 10404
195: ok 10405
195: ok 10406
195: ok 10407
195: ok 10408
195: ok 10409
195: ok 10410
195: ok 10411
195: ok 10412
195: ok 10413
195: ok 10414
195: ok 10415
195: ok 10416
195: ok 10417
195: ok 10418
195: ok 10419
195: ok 10420
195: ok 10421
195: ok 10422
195: ok 10423
195: ok 10424
195: ok 10425
195: ok 10426
195: ok 10427
195: ok 10428
195: ok 10429
195: ok 10430
195: ok 10431
195: ok 10432
195: ok 10433
195: ok 10434
195: ok 10435
195: ok 10436
195: ok 10437
195: ok 10438
195: ok 10439
195: ok 10440
195: ok 10441
195: ok 10442
195: ok 10443
195: ok 10444
195: ok 10445
195: ok 10446
195: ok 10447
195: ok 10448
195: ok 10449
195: ok 10450
195: ok 10451
195: ok 10452
195: ok 10453
195: ok 10454
195: ok 10455
195: ok 10456
195: ok 10457
195: ok 10458
195: ok 10459
195: ok 10460
195: ok 10461
195: ok 10462
195: ok 10463
195: ok 10464
195: ok 10465
195: ok 10466
195: ok 10467
195: ok 10468
195: ok 10469
195: ok 10470
195: ok 10471
195: ok 10472
195: ok 10473
195: ok 10474
195: ok 10475
195: ok 10476
195: ok 10477
195: ok 10478
195: ok 10479
195: ok 10480
195: ok 10481
195: ok 10482
195: ok 10483
195: ok 10484
195: ok 10485
195: ok 10486
195: ok 10487
195: ok 10488
195: ok 10489
195: ok 10490
195: ok 10491
195: ok 10492
195: ok 10493
195: ok 10494
195: ok 10495
195: ok 10496
195: ok 10497
195: ok 10498
195: ok 10499
195: ok 10500
195: ok 10501
195: ok 10502
195: ok 10503
195: ok 10504
195: ok 10505
195: ok 10506
195: ok 10507
195: ok 10508
195: ok 10509
195: ok 10510
195: ok 10511
195: ok 10512
195: ok 10513
195: ok 10514
195: ok 10515
195: ok 10516
195: ok 10517
195: ok 10518
195: ok 10519
195: ok 10520
195: ok 10521
195: ok 10522
195: ok 10523
195: ok 10524
195: ok 10525
195: ok 10526
195: ok 10527
195: ok 10528
195: ok 10529
195: ok 10530
195: ok 10531
195: ok 10532
195: ok 10533
195: ok 10534
195: ok 10535
195: ok 10536
195: ok 10537
195: ok 10538
195: ok 10539
195: ok 10540
195: ok 10541
195: ok 10542
195: ok 10543
195: ok 10544
195: ok 10545
195: ok 10546
195: ok 10547
195: ok 10548
195: ok 10549
195: ok 10550
195: ok 10551
195: ok 10552
195: ok 10553
195: ok 10554
195: ok 10555
195: ok 10556
195: ok 10557
195: ok 10558
195: ok 10559
195: ok 10560
195: ok 10561
195: ok 10562
195: ok 10563
195: ok 10564
195: ok 10565
195: ok 10566
195: ok 10567
195: ok 10568
195: ok 10569
195: ok 10570
195: ok 10571
195: ok 10572
195: ok 10573
195: ok 10574
195: ok 10575
195: ok 10576
195: ok 10577
195: ok 10578
195: ok 10579
195: ok 10580
195: ok 10581
195: ok 10582
195: ok 10583
195: ok 10584
195: ok 10585
195: ok 10586
195: ok 10587
195: ok 10588
195: ok 10589
195: ok 10590
195: ok 10591
195: ok 10592
195: ok 10593
195: ok 10594
195: ok 10595
195: ok 10596
195: ok 10597
195: ok 10598
195: ok 10599
195: ok 10600
195: ok 10601
195: ok 10602
195: ok 10603
195: ok 10604
195: ok 10605
195: ok 10606
195: ok 10607
195: ok 10608
195: ok 10609
195: ok 10610
195: ok 10611
195: ok 10612
195: ok 10613
195: ok 10614
195: ok 10615
195: ok 10616
195: ok 10617
195: ok 10618
195: ok 10619
195: ok 10620
195: ok 10621
195: ok 10622
195: ok 10623
195: ok 10624
195: ok 10625
195: ok 10626
195: ok 10627
195: ok 10628
195: ok 10629
195: ok 10630
195: ok 10631
195: ok 10632
195: ok 10633
195: ok 10634
195: ok 10635
195: ok 10636
195: ok 10637
195: ok 10638
195: ok 10639
195: ok 10640
195: ok 10641
195: ok 10642
195: ok 10643
195: ok 10644
195: ok 10645
195: ok 10646
195: ok 10647
195: ok 10648
195: ok 10649
195: ok 10650
195: ok 10651
195: ok 10652
195: ok 10653
195: ok 10654
195: ok 10655
195: ok 10656
195: ok 10657
195: ok 10658
195: ok 10659
195: ok 10660
195: ok 10661
195: ok 10662
195: ok 10663
195: ok 10664
195: ok 10665
195: ok 10666
195: ok 10667
195: ok 10668
195: ok 10669
195: ok 10670
195: ok 10671
195: ok 10672
195: ok 10673
195: ok 10674
195: ok 10675
195: ok 10676
195: ok 10677
195: ok 10678
195: ok 10679
195: ok 10680
195: ok 10681
195: ok 10682
195: ok 10683
195: ok 10684
195: ok 10685
195: ok 10686
195: ok 10687
195: ok 10688
195: ok 10689
195: ok 10690
195: ok 10691
195: ok 10692
195: ok 10693
195: ok 10694
195: ok 10695
195: ok 10696
195: ok 10697
195: ok 10698
195: ok 10699
195: ok 10700
195: ok 10701
195: ok 10702
195: ok 10703
195: ok 10704
195: ok 10705
195: ok 10706
195: ok 10707
195: ok 10708
195: ok 10709
195: ok 10710
195: ok 10711
195: ok 10712
195: ok 10713
195: ok 10714
195: ok 10715
195: ok 10716
195: ok 10717
195: ok 10718
195: ok 10719
195: ok 10720
195: ok 10721
195: ok 10722
195: ok 10723
195: ok 10724
195: ok 10725
195: ok 10726
195: ok 10727
195: ok 10728
195: ok 10729
195: ok 10730
195: ok 10731
195: ok 10732
195: ok 10733
195: ok 10734
195: ok 10735
195: ok 10736
195: ok 10737
195: ok 10738
195: ok 10739
195: ok 10740
195: ok 10741
195: ok 10742
195: ok 10743
195: ok 10744
195: ok 10745
195: ok 10746
195: ok 10747
195: ok 10748
195: ok 10749
195: ok 10750
195: ok 10751
195: ok 10752
195: ok 10753
195: ok 10754
195: ok 10755
195: ok 10756
195: ok 10757
195: ok 10758
195: ok 10759
195: ok 10760
195: ok 10761
195: ok 10762
195: ok 10763
195: ok 10764
195: ok 10765
195: ok 10766
195: ok 10767
195: ok 10768
195: ok 10769
195: ok 10770
195: ok 10771
195: ok 10772
195: ok 10773
195: ok 10774
195: ok 10775
195: ok 10776
195: ok 10777
195: ok 10778
195: ok 10779
195: ok 10780
195: ok 10781
195: ok 10782
195: ok 10783
195: ok 10784
195: ok 10785
195: ok 10786
195: ok 10787
195: ok 10788
195: ok 10789
195: ok 10790
195: ok 10791
195: ok 10792
195: ok 10793
195: ok 10794
195: ok 10795
195: ok 10796
195: ok 10797
195: ok 10798
195: ok 10799
195: ok 10800
195: ok 10801
195: ok 10802
195: ok 10803
195: ok 10804
195: ok 10805
195: ok 10806
195: ok 10807
195: ok 10808
195: ok 10809
195: ok 10810
195: ok 10811
195: ok 10812
195: ok 10813
195: ok 10814
195: ok 10815
195: ok 10816
195: ok 10817
195: ok 10818
195: ok 10819
195: ok 10820
195: ok 10821
195: ok 10822
195: ok 10823
195: ok 10824
195: ok 10825
195: ok 10826
195: ok 10827
195: ok 10828
195: ok 10829
195: ok 10830
195: ok 10831
195: ok 10832
195: ok 10833
195: ok 10834
195: ok 10835
195: ok 10836
195: ok 10837
195: ok 10838
195: ok 10839
195: ok 10840
195: ok 10841
195: ok 10842
195: ok 10843
195: ok 10844
195: ok 10845
195: ok 10846
195: ok 10847
195: ok 10848
195: ok 10849
195: ok 10850
195: ok 10851
195: ok 10852
195: ok 10853
195: ok 10854
195: ok 10855
195: ok 10856
195: ok 10857
195: ok 10858
195: ok 10859
195: ok 10860
195: ok 10861
195: ok 10862
195: ok 10863
195: ok 10864
195: ok 10865
195: ok 10866
195: ok 10867
195: ok 10868
195: ok 10869
195: ok 10870
195: ok 10871
195: ok 10872
195: ok 10873
195: ok 10874
195: ok 10875
195: ok 10876
195: ok 10877
195: ok 10878
195: ok 10879
195: ok 10880
195: ok 10881
195: ok 10882
195: ok 10883
195: ok 10884
195: ok 10885
195: ok 10886
195: ok 10887
195: ok 10888
195: ok 10889
195: ok 10890
195: ok 10891
195: ok 10892
195: ok 10893
195: ok 10894
195: ok 10895
195: ok 10896
195: ok 10897
195: ok 10898
195: ok 10899
195: ok 10900
195: ok 10901
195: ok 10902
195: ok 10903
195: ok 10904
195: ok 10905
195: ok 10906
195: ok 10907
195: ok 10908
195: ok 10909
195: ok 10910
195: ok 10911
195: ok 10912
195: ok 10913
195: ok 10914
195: ok 10915
195: ok 10916
195: ok 10917
195: ok 10918
195: ok 10919
195: ok 10920
195: ok 10921
195: ok 10922
195: ok 10923
195: ok 10924
195: ok 10925
195: ok 10926
195: ok 10927
195: ok 10928
195: ok 10929
195: ok 10930
195: ok 10931
195: ok 10932
195: ok 10933
195: ok 10934
195: ok 10935
195: ok 10936
195: ok 10937
195: ok 10938
195: ok 10939
195: ok 10940
195: ok 10941
195: ok 10942
195: ok 10943
195: ok 10944
195: ok 10945
195: ok 10946
195: ok 10947
195: ok 10948
195: ok 10949
195: ok 10950
195: ok 10951
195: ok 10952
195: ok 10953
195: ok 10954
195: ok 10955
195: ok 10956
195: ok 10957
195: ok 10958
195: ok 10959
195: ok 10960
195: ok 10961
195: ok 10962
195: ok 10963
195: ok 10964
195: ok 10965
195: ok 10966
195: ok 10967
195: ok 10968
195: ok 10969
195: ok 10970
195: ok 10971
195: ok 10972
195: ok 10973
195: ok 10974
195: ok 10975
195: ok 10976
195: ok 10977
195: ok 10978
195: ok 10979
195: ok 10980
195: ok 10981
195: ok 10982
195: ok 10983
195: ok 10984
195: ok 10985
195: ok 10986
195: ok 10987
195: ok 10988
195: ok 10989
195: ok 10990
195: ok 10991
195: ok 10992
195: ok 10993
195: ok 10994
195: ok 10995
195: ok 10996
195: ok 10997
195: ok 10998
195: ok 10999
195: ok 11000
195: ok 11001
195: ok 11002
195: ok 11003
195: ok 11004
195: ok 11005
195: ok 11006
195: ok 11007
195: ok 11008
195: ok 11009
195: ok 11010
195: ok 11011
195: ok 11012
195: ok 11013
195: ok 11014
195: ok 11015
195: ok 11016
195: ok 11017
195: ok 11018
195: ok 11019
195: ok 11020
195: ok 11021
195: ok 11022
195: ok 11023
195: ok 11024
195: ok 11025
195: ok 11026
195: ok 11027
195: ok 11028
195: ok 11029
195: ok 11030
195: ok 11031
195: ok 11032
195: ok 11033
195: ok 11034
195: ok 11035
195: ok 11036
195: ok 11037
195: ok 11038
195: ok 11039
195: ok 11040
195: ok 11041
195: ok 11042
195: ok 11043
195: ok 11044
195: ok 11045
195: ok 11046
195: ok 11047
195: ok 11048
195: ok 11049
195: ok 11050
195: ok 11051
195: ok 11052
195: ok 11053
195: ok 11054
195: ok 11055
195: ok 11056
195: ok 11057
195: ok 11058
195: ok 11059
195: ok 11060
195: ok 11061
195: ok 11062
195: ok 11063
195: ok 11064
195: ok 11065
195: ok 11066
195: ok 11067
195: ok 11068
195: ok 11069
195: ok 11070
195: ok 11071
195: ok 11072
195: ok 11073
195: ok 11074
195: ok 11075
195: ok 11076
195: ok 11077
195: ok 11078
195: ok 11079
195: ok 11080
195: ok 11081
195: ok 11082
195: ok 11083
195: ok 11084
195: ok 11085
195: ok 11086
195: ok 11087
195: ok 11088
195: ok 11089
195: ok 11090
195: ok 11091
195: ok 11092
195: ok 11093
195: ok 11094
195: ok 11095
195: ok 11096
195: ok 11097
195: ok 11098
195: ok 11099
195: ok 11100
195: ok 11101
195: ok 11102
195: ok 11103
195: ok 11104
195: ok 11105
195: ok 11106
195: ok 11107
195: ok 11108
195: ok 11109
195: ok 11110
195: ok 11111
195: ok 11112
195: ok 11113
195: ok 11114
195: ok 11115
195: ok 11116
195: ok 11117
195: ok 11118
195: ok 11119
195: ok 11120
195: ok 11121
195: ok 11122
195: ok 11123
195: ok 11124
195: ok 11125
195: ok 11126
195: ok 11127
195: ok 11128
195: ok 11129
195: ok 11130
195: ok 11131
195: ok 11132
195: ok 11133
195: ok 11134
195: ok 11135
195: ok 11136
195: ok 11137
195: ok 11138
195: ok 11139
195: ok 11140
195: ok 11141
195: ok 11142
195: ok 11143
195: ok 11144
195: ok 11145
195: ok 11146
195: ok 11147
195: ok 11148
195: ok 11149
195: ok 11150
195: ok 11151
195: ok 11152
195: ok 11153
195: ok 11154
195: ok 11155
195: ok 11156
195: ok 11157
195: ok 11158
195: ok 11159
195: ok 11160
195: ok 11161
195: ok 11162
195: ok 11163
195: ok 11164
195: ok 11165
195: ok 11166
195: ok 11167
195: ok 11168
195: ok 11169
195: ok 11170
195: ok 11171
195: ok 11172
195: ok 11173
195: ok 11174
195: ok 11175
195: ok 11176
195: ok 11177
195: ok 11178
195: ok 11179
195: ok 11180
195: ok 11181
195: ok 11182
195: ok 11183
195: ok 11184
195: ok 11185
195: ok 11186
195: ok 11187
195: ok 11188
195: ok 11189
195: ok 11190
195: ok 11191
195: ok 11192
195: ok 11193
195: ok 11194
195: ok 11195
195: ok 11196
195: ok 11197
195: ok 11198
195: ok 11199
195: ok 11200
195: ok 11201
195: ok 11202
195: ok 11203
195: ok 11204
195: ok 11205
195: ok 11206
195: ok 11207
195: ok 11208
195: ok 11209
195: ok 11210
195: ok 11211
195: ok 11212
195: ok 11213
195: ok 11214
195: ok 11215
195: ok 11216
195: ok 11217
195: ok 11218
195: ok 11219
195: ok 11220
195: ok 11221
195: ok 11222
195: ok 11223
195: ok 11224
195: ok 11225
195: ok 11226
195: ok 11227
195: ok 11228
195: ok 11229
195: ok 11230
195: ok 11231
195: ok 11232
195: ok 11233
195: ok 11234
195: ok 11235
195: ok 11236
195: ok 11237
195: ok 11238
195: ok 11239
195: ok 11240
195: ok 11241
195: ok 11242
195: ok 11243
195: ok 11244
195: ok 11245
195: ok 11246
195: ok 11247
195: ok 11248
195: ok 11249
195: ok 11250
195: ok 11251
195: ok 11252
195: ok 11253
195: ok 11254
195: ok 11255
195: ok 11256
195: ok 11257
195: ok 11258
195: ok 11259
195: ok 11260
195: ok 11261
195: ok 11262
195: ok 11263
195: ok 11264
195: ok 11265
195: ok 11266
195: ok 11267
195: ok 11268
195: ok 11269
195: ok 11270
195: ok 11271
195: ok 11272
195: ok 11273
195: ok 11274
195: ok 11275
195: ok 11276
195: ok 11277
195: ok 11278
195: ok 11279
195: ok 11280
195: ok 11281
195: ok 11282
195: ok 11283
195: ok 11284
195: ok 11285
195: ok 11286
195: ok 11287
195: ok 11288
195: ok 11289
195: ok 11290
195: ok 11291
195: ok 11292
195: ok 11293
195: ok 11294
195: ok 11295
195: ok 11296
195: ok 11297
195: ok 11298
195: ok 11299
195: ok 11300
195: ok 11301
195: ok 11302
195: ok 11303
195: ok 11304
195: ok 11305
195: ok 11306
195: ok 11307
195: ok 11308
195: ok 11309
195: ok 11310
195: ok 11311
195: ok 11312
195: ok 11313
195: ok 11314
195: ok 11315
195: ok 11316
195: ok 11317
195: ok 11318
195: ok 11319
195: ok 11320
195: ok 11321
195: ok 11322
195: ok 11323
195: ok 11324
195: ok 11325
195: ok 11326
195: ok 11327
195: ok 11328
195: ok 11329
195: ok 11330
195: ok 11331
195: ok 11332
195: ok 11333
195: ok 11334
195: ok 11335
195: ok 11336
195: ok 11337
195: ok 11338
195: ok 11339
195: ok 11340
195: ok 11341
195: ok 11342
195: ok 11343
195: ok 11344
195: ok 11345
195: ok 11346
195: ok 11347
195: ok 11348
195: ok 11349
195: ok 11350
195: ok 11351
195: ok 11352
195: ok 11353
195: ok 11354
195: ok 11355
195: ok 11356
195: ok 11357
195: ok 11358
195: ok 11359
195: ok 11360
195: ok 11361
195: ok 11362
195: ok 11363
195: ok 11364
195: ok 11365
195: ok 11366
195: ok 11367
195: ok 11368
195: ok 11369
195: ok 11370
195: ok 11371
195: ok 11372
195: ok 11373
195: ok 11374
195: ok 11375
195: ok 11376
195: ok 11377
195: ok 11378
195: ok 11379
195: ok 11380
195: ok 11381
195: ok 11382
195: ok 11383
195: ok 11384
195: ok 11385
195: ok 11386
195: ok 11387
195: ok 11388
195: ok 11389
195: ok 11390
195: ok 11391
195: ok 11392
195: ok 11393
195: ok 11394
195: ok 11395
195: ok 11396
195: ok 11397
195: ok 11398
195: ok 11399
195: ok 11400
195: ok 11401
195: ok 11402
195: ok 11403
195: ok 11404
195: ok 11405
195: ok 11406
195: ok 11407
195: ok 11408
195: ok 11409
195: ok 11410
195: ok 11411
195: ok 11412
195: ok 11413
195: ok 11414
195: ok 11415
195: ok 11416
195: ok 11417
195: ok 11418
195: ok 11419
195: ok 11420
195: ok 11421
195: ok 11422
195: ok 11423
195: ok 11424
195: ok 11425
195: ok 11426
195: ok 11427
195: ok 11428
195: ok 11429
195: ok 11430
195: ok 11431
195: ok 11432
195: ok 11433
195: ok 11434
195: ok 11435
195: ok 11436
195: ok 11437
195: ok 11438
195: ok 11439
195: ok 11440
195: ok 11441
195: ok 11442
195: ok 11443
195: ok 11444
195: ok 11445
195: ok 11446
195: ok 11447
195: ok 11448
195: ok 11449
195: ok 11450
195: ok 11451
195: ok 11452
195: ok 11453
195: ok 11454
195: ok 11455
195: ok 11456
195: ok 11457
195: ok 11458
195: ok 11459
195: ok 11460
195: ok 11461
195: ok 11462
195: ok 11463
195: ok 11464
195: ok 11465
195: ok 11466
195: ok 11467
195: ok 11468
195: ok 11469
195: ok 11470
195: ok 11471
195: ok 11472
195: ok 11473
195: ok 11474
195: ok 11475
195: ok 11476
195: ok 11477
195: ok 11478
195: ok 11479
195: ok 11480
195: ok 11481
195: ok 11482
195: ok 11483
195: ok 11484
195: ok 11485
195: ok 11486
195: ok 11487
195: ok 11488
195: ok 11489
195: ok 11490
195: ok 11491
195: ok 11492
195: ok 11493
195: ok 11494
195: ok 11495
195: ok 11496
195: ok 11497
195: ok 11498
195: ok 11499
195: ok 11500
195: ok 11501
195: ok 11502
195: ok 11503
195: ok 11504
195: ok 11505
195: ok 11506
195: ok 11507
195: ok 11508
195: ok 11509
195: ok 11510
195: ok 11511
195: ok 11512
195: ok 11513
195: ok 11514
195: ok 11515
195: ok 11516
195: ok 11517
195: ok 11518
195: ok 11519
195: ok 11520
195: ok 11521
195: ok 11522
195: ok 11523
195: ok 11524
195: ok 11525
195: ok 11526
195: ok 11527
195: ok 11528
195: ok 11529
195: ok 11530
195: ok 11531
195: ok 11532
195: ok 11533
195: ok 11534
195: ok 11535
195: ok 11536
195: ok 11537
195: ok 11538
195: ok 11539
195: ok 11540
195: ok 11541
195: ok 11542
195: ok 11543
195: ok 11544
195: ok 11545
195: ok 11546
195: ok 11547
195: ok 11548
195: ok 11549
195: ok 11550
195: ok 11551
195: ok 11552
195: ok 11553
195: ok 11554
195: ok 11555
195: ok 11556
195: ok 11557
195: ok 11558
195: ok 11559
195: ok 11560
195: ok 11561
195: ok 11562
195: ok 11563
195: ok 11564
195: ok 11565
195: ok 11566
195: ok 11567
195: ok 11568
195: ok 11569
195: ok 11570
195: ok 11571
195: ok 11572
195: ok 11573
195: ok 11574
195: ok 11575
195: ok 11576
195: ok 11577
195: ok 11578
195: ok 11579
195: ok 11580
195: ok 11581
195: ok 11582
195: ok 11583
195: ok 11584
195: ok 11585
195: ok 11586
195: ok 11587
195: ok 11588
195: ok 11589
195: ok 11590
195: ok 11591
195: ok 11592
195: ok 11593
195: ok 11594
195: ok 11595
195: ok 11596
195: ok 11597
195: ok 11598
195: ok 11599
195: ok 11600
195: ok 11601
195: ok 11602
195: ok 11603
195: ok 11604
195: ok 11605
195: ok 11606
195: ok 11607
195: ok 11608
195: ok 11609
195: ok 11610
195: ok 11611
195: ok 11612
195: ok 11613
195: ok 11614
195: ok 11615
195: ok 11616
195: ok 11617
195: ok 11618
195: ok 11619
195: ok 11620
195: ok 11621
195: ok 11622
195: ok 11623
195: ok 11624
195: ok 11625
195: ok 11626
195: ok 11627
195: ok 11628
195: ok 11629
195: ok 11630
195: ok 11631
195: ok 11632
195: ok 11633
195: ok 11634
195: ok 11635
195: ok 11636
195: ok 11637
195: ok 11638
195: ok 11639
195: ok 11640
195: ok 11641
195: ok 11642
195: ok 11643
195: ok 11644
195: ok 11645
195: ok 11646
195: ok 11647
195: ok 11648
195: ok 11649
195: ok 11650
195: ok 11651
195: ok 11652
195: ok 11653
195: ok 11654
195: ok 11655
195: ok 11656
195: ok 11657
195: ok 11658
195: ok 11659
195: ok 11660
195: ok 11661
195: ok 11662
195: ok 11663
195: ok 11664
195: ok 11665
195: ok 11666
195: ok 11667
195: ok 11668
195: ok 11669
195: ok 11670
195: ok 11671
195: ok 11672
195: ok 11673
195: ok 11674
195: ok 11675
195: ok 11676
195: ok 11677
195: ok 11678
195: ok 11679
195: ok 11680
195: ok 11681
195: ok 11682
195: ok 11683
195: ok 11684
195: ok 11685
195: ok 11686
195: ok 11687
195: ok 11688
195: ok 11689
195: ok 11690
195: ok 11691
195: ok 11692
195: ok 11693
195: ok 11694
195: ok 11695
195: ok 11696
195: ok 11697
195: ok 11698
195: ok 11699
195: ok 11700
195: ok 11701
195: ok 11702
195: ok 11703
195: ok 11704
195: ok 11705
195: ok 11706
195: ok 11707
195: ok 11708
195: ok 11709
195: ok 11710
195: ok 11711
195: ok 11712
195: ok 11713
195: ok 11714
195: ok 11715
195: ok 11716
195: ok 11717
195: ok 11718
195: ok 11719
195: ok 11720
195: ok 11721
195: ok 11722
195: ok 11723
195: ok 11724
195: ok 11725
195: ok 11726
195: ok 11727
195: ok 11728
195: ok 11729
195: ok 11730
195: ok 11731
195: ok 11732
195: ok 11733
195: ok 11734
195: ok 11735
195: ok 11736
195: ok 11737
195: ok 11738
195: ok 11739
195: ok 11740
195: ok 11741
195: ok 11742
195: ok 11743
195: ok 11744
195: ok 11745
195: ok 11746
195: ok 11747
195: ok 11748
195: ok 11749
195: ok 11750
195: ok 11751
195: ok 11752
195: ok 11753
195: ok 11754
195: ok 11755
195: ok 11756
195: ok 11757
195: ok 11758
195: ok 11759
195: ok 11760
195: ok 11761
195: ok 11762
195: ok 11763
195: ok 11764
195: ok 11765
195: ok 11766
195: ok 11767
195: ok 11768
195: ok 11769
195: ok 11770
195: ok 11771
195: ok 11772
195: ok 11773
195: ok 11774
195: ok 11775
195: ok 11776
195: ok 11777
195: ok 11778
195: ok 11779
195: ok 11780
195: ok 11781
195: ok 11782
195: ok 11783
195: ok 11784
195: ok 11785
195: ok 11786
195: ok 11787
195: ok 11788
195: ok 11789
195: ok 11790
195: ok 11791
195: ok 11792
195: ok 11793
195: ok 11794
195: ok 11795
195: ok 11796
195: ok 11797
195: ok 11798
195: ok 11799
195: ok 11800
195: ok 11801
195: ok 11802
195: ok 11803
195: ok 11804
195: ok 11805
195: ok 11806
195: ok 11807
195: ok 11808
195: ok 11809
195: ok 11810
195: ok 11811
195: ok 11812
195: ok 11813
195: ok 11814
195: ok 11815
195: ok 11816
195: ok 11817
195: ok 11818
195: ok 11819
195: ok 11820
195: ok 11821
195: ok 11822
195: ok 11823
195: ok 11824
195: ok 11825
195: ok 11826
195: ok 11827
195: ok 11828
195: ok 11829
195: ok 11830
195: ok 11831
195: ok 11832
195: ok 11833
195: ok 11834
195: ok 11835
195: ok 11836
195: ok 11837
195: ok 11838
195: ok 11839
195: ok 11840
195: ok 11841
195: ok 11842
195: ok 11843
195: ok 11844
195: ok 11845
195: ok 11846
195: ok 11847
195: ok 11848
195: ok 11849
195: ok 11850
195: ok 11851
195: ok 11852
195: ok 11853
195: ok 11854
195: ok 11855
195: ok 11856
195: ok 11857
195: ok 11858
195: ok 11859
195: ok 11860
195: ok 11861
195: ok 11862
195: ok 11863
195: ok 11864
195: ok 11865
195: ok 11866
195: ok 11867
195: ok 11868
195: ok 11869
195: ok 11870
195: ok 11871
195: ok 11872
195: ok 11873
195: ok 11874
195: ok 11875
195: ok 11876
195: ok 11877
195: ok 11878
195: ok 11879
195: ok 11880
195: ok 11881
195: ok 11882
195: ok 11883
195: ok 11884
195: ok 11885
195: ok 11886
195: ok 11887
195: ok 11888
195: ok 11889
195: ok 11890
195: ok 11891
195: ok 11892
195: ok 11893
195: ok 11894
195: ok 11895
195: ok 11896
195: ok 11897
195: ok 11898
195: ok 11899
195: ok 11900
195: ok 11901
195: ok 11902
195: ok 11903
195: ok 11904
195: ok 11905
195: ok 11906
195: ok 11907
195: ok 11908
195: ok 11909
195: ok 11910
195: ok 11911
195: ok 11912
195: ok 11913
195: ok 11914
195: ok 11915
195: ok 11916
195: ok 11917
195: ok 11918
195: ok 11919
195: ok 11920
195: ok 11921
195: ok 11922
195: ok 11923
195: ok 11924
195: ok 11925
195: ok 11926
195: ok 11927
195: ok 11928
195: ok 11929
195: ok 11930
195: ok 11931
195: ok 11932
195: ok 11933
195: ok 11934
195: ok 11935
195: ok 11936
195: ok 11937
195: ok 11938
195: ok 11939
195: ok 11940
195: ok 11941
195: ok 11942
195: ok 11943
195: ok 11944
195: ok 11945
195: ok 11946
195: ok 11947
195: ok 11948
195: ok 11949
195: ok 11950
195: ok 11951
195: ok 11952
195: ok 11953
195: ok 11954
195: ok 11955
195: ok 11956
195: ok 11957
195: ok 11958
195: ok 11959
195: ok 11960
195: ok 11961
195: ok 11962
195: ok 11963
195: ok 11964
195: ok 11965
195: ok 11966
195: ok 11967
195: ok 11968
195: ok 11969
195: ok 11970
195: ok 11971
195: ok 11972
195: ok 11973
195: ok 11974
195: ok 11975
195: ok 11976
195: ok 11977
195: ok 11978
195: ok 11979
195: ok 11980
195: ok 11981
195: ok 11982
195: ok 11983
195: ok 11984
195: ok 11985
195: ok 11986
195: ok 11987
195: ok 11988
195: ok 11989
195: ok 11990
195: ok 11991
195: ok 11992
195: ok 11993
195: ok 11994
195: ok 11995
195: ok 11996
195: ok 11997
195: ok 11998
195: ok 11999
195: ok 12000
195: ok 12001
195: ok 12002
195: ok 12003
195: ok 12004
195: ok 12005
195: ok 12006
195: ok 12007
195: ok 12008
195: ok 12009
195: ok 12010
195: ok 12011
195: ok 12012
195: ok 12013
195: ok 12014
195: ok 12015
195: ok 12016
195: ok 12017
195: ok 12018
195: ok 12019
195: ok 12020
195: ok 12021
195: ok 12022
195: ok 12023
195: ok 12024
195: ok 12025
195: ok 12026
195: ok 12027
195: ok 12028
195: ok 12029
195: ok 12030
195: ok 12031
195: ok 12032
195: ok 12033
195: ok 12034
195: ok 12035
195: ok 12036
195: ok 12037
195: ok 12038
195: ok 12039
195: ok 12040
195: ok 12041
195: ok 12042
195: ok 12043
195: ok 12044
195: ok 12045
195: ok 12046
195: ok 12047
195: ok 12048
195: ok 12049
195: ok 12050
195: ok 12051
195: ok 12052
195: ok 12053
195: ok 12054
195: ok 12055
195: ok 12056
195: ok 12057
195: ok 12058
195: ok 12059
195: ok 12060
195: ok 12061
195: ok 12062
195: ok 12063
195: ok 12064
195: ok 12065
195: ok 12066
195: ok 12067
195: ok 12068
195: ok 12069
195: ok 12070
195: ok 12071
195: ok 12072
195: ok 12073
195: ok 12074
195: ok 12075
195: ok 12076
195: ok 12077
195: ok 12078
195: ok 12079
195: ok 12080
195: ok 12081
195: ok 12082
195: ok 12083
195: ok 12084
195: ok 12085
195: ok 12086
195: ok 12087
195: ok 12088
195: ok 12089
195: ok 12090
195: ok 12091
195: ok 12092
195: ok 12093
195: ok 12094
195: ok 12095
195: ok 12096
195: ok 12097
195: ok 12098
195: ok 12099
195: ok 12100
195: ok 12101
195: ok 12102
195: ok 12103
195: ok 12104
195: ok 12105
195: ok 12106
195: ok 12107
195: ok 12108
195: ok 12109
195: ok 12110
195: ok 12111
195: ok 12112
195: ok 12113
195: ok 12114
195: ok 12115
195: ok 12116
195: ok 12117
195: ok 12118
195: ok 12119
195: ok 12120
195: ok 12121
195: ok 12122
195: ok 12123
195: ok 12124
195: ok 12125
195: ok 12126
195: ok 12127
195: ok 12128
195: ok 12129
195: ok 12130
195: ok 12131
195: ok 12132
195: ok 12133
195: ok 12134
195: ok 12135
195: ok 12136
195: ok 12137
195: ok 12138
195: ok 12139
195: ok 12140
195: ok 12141
195: ok 12142
195: ok 12143
195: ok 12144
195: ok 12145
195: ok 12146
195: ok 12147
195: ok 12148
195: ok 12149
195: ok 12150
195: ok 12151
195: ok 12152
195: ok 12153
195: ok 12154
195: ok 12155
195: ok 12156
195: ok 12157
195: ok 12158
195: ok 12159
195: ok 12160
195: ok 12161
195: ok 12162
195: ok 12163
195: ok 12164
195: ok 12165
195: ok 12166
195: ok 12167
195: ok 12168
195: ok 12169
195: ok 12170
195: ok 12171
195: ok 12172
195: ok 12173
195: ok 12174
195: ok 12175
195: ok 12176
195: ok 12177
195: ok 12178
195: ok 12179
195: ok 12180
195: ok 12181
195: ok 12182
195: ok 12183
195: ok 12184
195: ok 12185
195: ok 12186
195: ok 12187
195: ok 12188
195: ok 12189
195: ok 12190
195: ok 12191
195: ok 12192
195: ok 12193
195: ok 12194
195: ok 12195
195: ok 12196
195: ok 12197
195: ok 12198
195: ok 12199
195: ok 12200
195: ok 12201
195: ok 12202
195: ok 12203
195: ok 12204
195: ok 12205
195: ok 12206
195: ok 12207
195: ok 12208
195: ok 12209
195: ok 12210
195: ok 12211
195: ok 12212
195: ok 12213
195: ok 12214
195: ok 12215
195: ok 12216
195: ok 12217
195: ok 12218
195: ok 12219
195: ok 12220
195: ok 12221
195: ok 12222
195: ok 12223
195: ok 12224
195: ok 12225
195: ok 12226
195: ok 12227
195: ok 12228
195: ok 12229
195: ok 12230
195: ok 12231
195: ok 12232
195: ok 12233
195: ok 12234
195: ok 12235
195: ok 12236
195: ok 12237
195: ok 12238
195: ok 12239
195: ok 12240
195: ok 12241
195: ok 12242
195: ok 12243
195: ok 12244
195: ok 12245
195: ok 12246
195: ok 12247
195: ok 12248
195: ok 12249
195: ok 12250
195: ok 12251
195: ok 12252
195: ok 12253
195: ok 12254
195: ok 12255
195: ok 12256
195: ok 12257
195: ok 12258
195: ok 12259
195: ok 12260
195: ok 12261
195: ok 12262
195: ok 12263
195: ok 12264
195: ok 12265
195: ok 12266
195: ok 12267
195: ok 12268
195: ok 12269
195: ok 12270
195: ok 12271
195: ok 12272
195: ok 12273
195: ok 12274
195: ok 12275
195: ok 12276
195: ok 12277
195: ok 12278
195: ok 12279
195: ok 12280
195: ok 12281
195: ok 12282
195: ok 12283
195: ok 12284
195: ok 12285
195: ok 12286
195: ok 12287
195: ok 12288
195: ok 12289
195: ok 12290
195: ok 12291
195: ok 12292
195: ok 12293
195: ok 12294
195: ok 12295
195: ok 12296
195: ok 12297
195: ok 12298
195: ok 12299
195: ok 12300
195: ok 12301
195: ok 12302
195: ok 12303
195: ok 12304
195: ok 12305
195: ok 12306
195: ok 12307
195: ok 12308
195: ok 12309
195: ok 12310
195: ok 12311
195: ok 12312
195: ok 12313
195: ok 12314
195: ok 12315
195: ok 12316
195: ok 12317
195: ok 12318
195: ok 12319
195: ok 12320
195: ok 12321
195: ok 12322
195: ok 12323
195: ok 12324
195: ok 12325
195: ok 12326
195: ok 12327
195: ok 12328
195: ok 12329
195: ok 12330
195: ok 12331
195: ok 12332
195: ok 12333
195: ok 12334
195: ok 12335
195: ok 12336
195: ok 12337
195: ok 12338
195: ok 12339
195: ok 12340
195: ok 12341
195: ok 12342
195: ok 12343
195: ok 12344
195: ok 12345
195: ok 12346
195: ok 12347
195: ok 12348
195: ok 12349
195: ok 12350
195: ok 12351
195: ok 12352
195: ok 12353
195: ok 12354
195: ok 12355
195: ok 12356
195: ok 12357
195: ok 12358
195: ok 12359
195: ok 12360
195: ok 12361
195: ok 12362
195: ok 12363
195: ok 12364
195: ok 12365
195: ok 12366
195: ok 12367
195: ok 12368
195: ok 12369
195: ok 12370
195: ok 12371
195: ok 12372
195: ok 12373
195: ok 12374
195: ok 12375
195: ok 12376
195: ok 12377
195: ok 12378
195: ok 12379
195: ok 12380
195: ok 12381
195: ok 12382
195: ok 12383
195: ok 12384
195: ok 12385
195: ok 12386
195: ok 12387
195: ok 12388
195: ok 12389
195: ok 12390
195: ok 12391
195: ok 12392
195: ok 12393
195: ok 12394
195: ok 12395
195: ok 12396
195: ok 12397
195: ok 12398
195: ok 12399
195: ok 12400
195: ok 12401
195: ok 12402
195: ok 12403
195: ok 12404
195: ok 12405
195: ok 12406
195: ok 12407
195: ok 12408
195: ok 12409
195: ok 12410
195: ok 12411
195: ok 12412
195: ok 12413
195: ok 12414
195: ok 12415
195: ok 12416
195: ok 12417
195: ok 12418
195: ok 12419
195: ok 12420
195: ok 12421
195: ok 12422
195: ok 12423
195: ok 12424
195: ok 12425
195: ok 12426
195: ok 12427
195: ok 12428
195: ok 12429
195: ok 12430
195: ok 12431
195: ok 12432
195: ok 12433
195: ok 12434
195: ok 12435
195: ok 12436
195: ok 12437
195: ok 12438
195: ok 12439
195: ok 12440
195: ok 12441
195: ok 12442
195: ok 12443
195: ok 12444
195: ok 12445
195: ok 12446
195: ok 12447
195: ok 12448
195: ok 12449
195: ok 12450
195: ok 12451
195: ok 12452
195: ok 12453
195: ok 12454
195: ok 12455
195: ok 12456
195: ok 12457
195: ok 12458
195: ok 12459
195: ok 12460
195: ok 12461
195: ok 12462
195: ok 12463
195: ok 12464
195: ok 12465
195: ok 12466
195: ok 12467
195: ok 12468
195: ok 12469
195: ok 12470
195: ok 12471
195: ok 12472
195: ok 12473
195: ok 12474
195: ok 12475
195: ok 12476
195: ok 12477
195: ok 12478
195: ok 12479
195: ok 12480
195: ok 12481
195: ok 12482
195: ok 12483
195: ok 12484
195: ok 12485
195: ok 12486
195: ok 12487
195: ok 12488
195: ok 12489
195: ok 12490
195: ok 12491
195: ok 12492
195: ok 12493
195: ok 12494
195: ok 12495
195: ok 12496
195: ok 12497
195: ok 12498
195: ok 12499
195: ok 12500
195: ok 12501
195: ok 12502
195: ok 12503
195: ok 12504
195: ok 12505
195: ok 12506
195: ok 12507
195: ok 12508
195: ok 12509
195: ok 12510
195: ok 12511
195: ok 12512
195: ok 12513
195: ok 12514
195: ok 12515
195: ok 12516
195: ok 12517
195: ok 12518
195: ok 12519
195: ok 12520
195: ok 12521
195: ok 12522
195: ok 12523
195: ok 12524
195: ok 12525
195: ok 12526
195: ok 12527
195: ok 12528
195: ok 12529
195: ok 12530
195: ok 12531
195: ok 12532
195: ok 12533
195: ok 12534
195: ok 12535
195: ok 12536
195: ok 12537
195: ok 12538
195: ok 12539
195: ok 12540
195: ok 12541
195: ok 12542
195: ok 12543
195: ok 12544
195: ok 12545
195: ok 12546
195: ok 12547
195: ok 12548
195: ok 12549
195: ok 12550
195: ok 12551
195: ok 12552
195: ok 12553
195: ok 12554
195: ok 12555
195: ok 12556
195: ok 12557
195: ok 12558
195: ok 12559
195: ok 12560
195: ok 12561
195: ok 12562
195: ok 12563
195: ok 12564
195: ok 12565
195: ok 12566
195: ok 12567
195: ok 12568
195: ok 12569
195: ok 12570
195: ok 12571
195: ok 12572
195: ok 12573
195: ok 12574
195: ok 12575
195: ok 12576
195: ok 12577
195: ok 12578
195: ok 12579
195: ok 12580
195: ok 12581
195: ok 12582
195: ok 12583
195: ok 12584
195: ok 12585
195: ok 12586
195: ok 12587
195: ok 12588
195: ok 12589
195: ok 12590
195: ok 12591
195: ok 12592
195: ok 12593
195: ok 12594
195: ok 12595
195: ok 12596
195: ok 12597
195: ok 12598
195: ok 12599
195: ok 12600
195: ok 12601
195: ok 12602
195: ok 12603
195: ok 12604
195: ok 12605
195: ok 12606
195: ok 12607
195: ok 12608
195: ok 12609
195: ok 12610
195: ok 12611
195: ok 12612
195: ok 12613
195: ok 12614
195: ok 12615
195: ok 12616
195: ok 12617
195: ok 12618
195: ok 12619
195: ok 12620
195: ok 12621
195: ok 12622
195: ok 12623
195: ok 12624
195: ok 12625
195: ok 12626
195: ok 12627
195: ok 12628
195: ok 12629
195: ok 12630
195: ok 12631
195: ok 12632
195: ok 12633
195: ok 12634
195: ok 12635
195: ok 12636
195: ok 12637
195: ok 12638
195: ok 12639
195: ok 12640
195: ok 12641
195: ok 12642
195: ok 12643
195: ok 12644
195: ok 12645
195: ok 12646
195: ok 12647
195: ok 12648
195: ok 12649
195: ok 12650
195: ok 12651
195: ok 12652
195: ok 12653
195: ok 12654
195: ok 12655
195: ok 12656
195: ok 12657
195: ok 12658
195: ok 12659
195: ok 12660
195: ok 12661
195: ok 12662
195: ok 12663
195: ok 12664
195: ok 12665
195: ok 12666
195: ok 12667
195: ok 12668
195: ok 12669
195: ok 12670
195: ok 12671
195: ok 12672
195: ok 12673
195: ok 12674
195: ok 12675
195: ok 12676
195: ok 12677
195: ok 12678
195: ok 12679
195: ok 12680
195: ok 12681
195: ok 12682
195: ok 12683
195: ok 12684
195: ok 12685
195: ok 12686
195: ok 12687
195: ok 12688
195: ok 12689
195: ok 12690
195: ok 12691
195: ok 12692
195: ok 12693
195: ok 12694
195: ok 12695
195: ok 12696
195: ok 12697
195: ok 12698
195: ok 12699
195: ok 12700
195: ok 12701
195: ok 12702
195: ok 12703
195: ok 12704
195: ok 12705
195: ok 12706
195: ok 12707
195: ok 12708
195: ok 12709
195: ok 12710
195: ok 12711
195: ok 12712
195: ok 12713
195: ok 12714
195: ok 12715
195: ok 12716
195: ok 12717
195: ok 12718
195: ok 12719
195: ok 12720
195: ok 12721
195: ok 12722
195: ok 12723
195: ok 12724
195: ok 12725
195: ok 12726
195: ok 12727
195: ok 12728
195: ok 12729
195: ok 12730
195: ok 12731
195: ok 12732
195: ok 12733
195: ok 12734
195: ok 12735
195: ok 12736
195: ok 12737
195: ok 12738
195: ok 12739
195: ok 12740
195: ok 12741
195: ok 12742
195: ok 12743
195: ok 12744
195: ok 12745
195: ok 12746
195: ok 12747
195: ok 12748
195: ok 12749
195: ok 12750
195: ok 12751
195: ok 12752
195: ok 12753
195: ok 12754
195: ok 12755
195: ok 12756
195: ok 12757
195: ok 12758
195: ok 12759
195: ok 12760
195: ok 12761
195: ok 12762
195: ok 12763
195: ok 12764
195: ok 12765
195: ok 12766
195: ok 12767
195: ok 12768
195: ok 12769
195: ok 12770
195: ok 12771
195: ok 12772
195: ok 12773
195: ok 12774
195: ok 12775
195: ok 12776
195: ok 12777
195: ok 12778
195: ok 12779
195: ok 12780
195: ok 12781
195: ok 12782
195: ok 12783
195: ok 12784
195: ok 12785
195: ok 12786
195: ok 12787
195: ok 12788
195: ok 12789
195: ok 12790
195: ok 12791
195: ok 12792
195: ok 12793
195: ok 12794
195: ok 12795
195: ok 12796
195: ok 12797
195: ok 12798
195: ok 12799
195: ok 12800
195: ok 12801
195: ok 12802
195: ok 12803
195: ok 12804
195: ok 12805
195: ok 12806
195: ok 12807
195: ok 12808
195: ok 12809
195: ok 12810
195: ok 12811
195: ok 12812
195: ok 12813
195: ok 12814
195: ok 12815
195: ok 12816
195: ok 12817
195: ok 12818
195: ok 12819
195: ok 12820
195: ok 12821
195: ok 12822
195: ok 12823
195: ok 12824
195: ok 12825
195: ok 12826
195: ok 12827
195: ok 12828
195: ok 12829
195: ok 12830
195: ok 12831
195: ok 12832
195: ok 12833
195: ok 12834
195: ok 12835
195: ok 12836
195: ok 12837
195: ok 12838
195: ok 12839
195: ok 12840
195: ok 12841
195: ok 12842
195: ok 12843
195: ok 12844
195: ok 12845
195: ok 12846
195: ok 12847
195: ok 12848
195: ok 12849
195: ok 12850
195: ok 12851
195: ok 12852
195: ok 12853
195: ok 12854
195: ok 12855
195: ok 12856
195: ok 12857
195: ok 12858
195: ok 12859
195: ok 12860
195: ok 12861
195: ok 12862
195: ok 12863
195: ok 12864
195: ok 12865
195: ok 12866
195: ok 12867
195: ok 12868
195: ok 12869
195: ok 12870
195: ok 12871
195: ok 12872
195: ok 12873
195: ok 12874
195: ok 12875
195: ok 12876
195: ok 12877
195: ok 12878
195: ok 12879
195: ok 12880
195: ok 12881
195: ok 12882
195: ok 12883
195: ok 12884
195: ok 12885
195: ok 12886
195: ok 12887
195: ok 12888
195: ok 12889
195: ok 12890
195: ok 12891
195: ok 12892
195: ok 12893
195: ok 12894
195: ok 12895
195: ok 12896
195: ok 12897
195: ok 12898
195: ok 12899
195: ok 12900
195: ok 12901
195: ok 12902
195: ok 12903
195: ok 12904
195: ok 12905
195: ok 12906
195: ok 12907
195: ok 12908
195: ok 12909
195: ok 12910
195: ok 12911
195: ok 12912
195: ok 12913
195: ok 12914
195: ok 12915
195: ok 12916
195: ok 12917
195: ok 12918
195: ok 12919
195: ok 12920
195: ok 12921
195: ok 12922
195: ok 12923
195: ok 12924
195: ok 12925
195: ok 12926
195: ok 12927
195: ok 12928
195: ok 12929
195: ok 12930
195: ok 12931
195: ok 12932
195: ok 12933
195: ok 12934
195: ok 12935
195: ok 12936
195: ok 12937
195: ok 12938
195: ok 12939
195: ok 12940
195: ok 12941
195: ok 12942
195: ok 12943
195: ok 12944
195: ok 12945
195: ok 12946
195: ok 12947
195: ok 12948
195: ok 12949
195: ok 12950
195: ok 12951
195: ok 12952
195: ok 12953
195: ok 12954
195: ok 12955
195: ok 12956
195: ok 12957
195: ok 12958
195: ok 12959
195: ok 12960
195: ok 12961
195: ok 12962
195: ok 12963
195: ok 12964
195: ok 12965
195: ok 12966
195: ok 12967
195: ok 12968
195: ok 12969
195: ok 12970
195: ok 12971
195: ok 12972
195: ok 12973
195: ok 12974
195: ok 12975
195: ok 12976
195: ok 12977
195: ok 12978
195: ok 12979
195: ok 12980
195: ok 12981
195: ok 12982
195: ok 12983
195: ok 12984
195: ok 12985
195: ok 12986
195: ok 12987
195: ok 12988
195: ok 12989
195: ok 12990
195: ok 12991
195: ok 12992
195: ok 12993
195: ok 12994
195: ok 12995
195: ok 12996
195: ok 12997
195: ok 12998
195: ok 12999
195: ok 13000
195: ok 13001
195: ok 13002
195: ok 13003
195: ok 13004
195: ok 13005
195: ok 13006
195: ok 13007
195: ok 13008
195: ok 13009
195: ok 13010
195: ok 13011
195: ok 13012
195: ok 13013
195: ok 13014
195: ok 13015
195: ok 13016
195: ok 13017
195: ok 13018
195: ok 13019
195: ok 13020
195: ok 13021
195: ok 13022
195: ok 13023
195: ok 13024
195: ok 13025
195: ok 13026
195: ok 13027
195: ok 13028
195: ok 13029
195: ok 13030
195: ok 13031
195: ok 13032
195: ok 13033
195: ok 13034
195: ok 13035
195: ok 13036
195: ok 13037
195: ok 13038
195: ok 13039
195: ok 13040
195: ok 13041
195: ok 13042
195: ok 13043
195: ok 13044
195: ok 13045
195: ok 13046
195: ok 13047
195: ok 13048
195: ok 13049
195: ok 13050
195: ok 13051
195: ok 13052
195: ok 13053
195: ok 13054
195: ok 13055
195: ok 13056
195: ok 13057
195: ok 13058
195: ok 13059
195: ok 13060
195: ok 13061
195: ok 13062
195: ok 13063
195: ok 13064
195: ok 13065
195: ok 13066
195: ok 13067
195: ok 13068
195: ok 13069
195: ok 13070
195: ok 13071
195: ok 13072
195: ok 13073
195: ok 13074
195: ok 13075
195: ok 13076
195: ok 13077
195: ok 13078
195: ok 13079
195: ok 13080
195: ok 13081
195: ok 13082
195: ok 13083
195: ok 13084
195: ok 13085
195: ok 13086
195: ok 13087
195: ok 13088
195: ok 13089
195: ok 13090
195: ok 13091
195: ok 13092
195: ok 13093
195: ok 13094
195: ok 13095
195: ok 13096
195: ok 13097
195: ok 13098
195: ok 13099
195: ok 13100
195: ok 13101
195: ok 13102
195: ok 13103
195: ok 13104
195: ok 13105
195: ok 13106
195: ok 13107
195: ok 13108
195: ok 13109
195: ok 13110
195: ok 13111
195: ok 13112
195: ok 13113
195: ok 13114
195: ok 13115
195: ok 13116
195: ok 13117
195: ok 13118
195: ok 13119
195: ok 13120
195: ok 13121
195: ok 13122
195: ok 13123
195: ok 13124
195: ok 13125
195: ok 13126
195: ok 13127
195: ok 13128
195: ok 13129
195: ok 13130
195: ok 13131
195: ok 13132
195: ok 13133
195: ok 13134
195: ok 13135
195: ok 13136
195: ok 13137
195: ok 13138
195: ok 13139
195: ok 13140
195: ok 13141
195: ok 13142
195: ok 13143
195: ok 13144
195: ok 13145
195: ok 13146
195: ok 13147
195: ok 13148
195: ok 13149
195: ok 13150
195: ok 13151
195: ok 13152
195: ok 13153
195: ok 13154
195: ok 13155
195: ok 13156
195: ok 13157
195: ok 13158
195: ok 13159
195: ok 13160
195: ok 13161
195: ok 13162
195: ok 13163
195: ok 13164
195: ok 13165
195: ok 13166
195: ok 13167
195: ok 13168
195: ok 13169
195: ok 13170
195: ok 13171
195: ok 13172
195: ok 13173
195: ok 13174
195: ok 13175
195: ok 13176
195: ok 13177
195: ok 13178
195: ok 13179
195: ok 13180
195: ok 13181
195: ok 13182
195: ok 13183
195: ok 13184
195: ok 13185
195: ok 13186
195: ok 13187
195: ok 13188
195: ok 13189
195: ok 13190
195: ok 13191
195: ok 13192
195: ok 13193
195: ok 13194
195: ok 13195
195: ok 13196
195: ok 13197
195: ok 13198
195: ok 13199
195: ok 13200
195: ok 13201
195: ok 13202
195: ok 13203
195: ok 13204
195: ok 13205
195: ok 13206
195: ok 13207
195: ok 13208
195: ok 13209
195: ok 13210
195: ok 13211
195: ok 13212
195: ok 13213
195: ok 13214
195: ok 13215
195: ok 13216
195: ok 13217
195: ok 13218
195: ok 13219
195: ok 13220
195: ok 13221
195: ok 13222
195: ok 13223
195: ok 13224
195: ok 13225
195: ok 13226
195: ok 13227
195: ok 13228
195: ok 13229
195: ok 13230
195: ok 13231
195: ok 13232
195: ok 13233
195: ok 13234
195: ok 13235
195: ok 13236
195: ok 13237
195: ok 13238
195: ok 13239
195: ok 13240
195: ok 13241
195: ok 13242
195: ok 13243
195: ok 13244
195: ok 13245
195: ok 13246
195: ok 13247
195: ok 13248
195: ok 13249
195: ok 13250
195: ok 13251
195: ok 13252
195: ok 13253
195: ok 13254
195: ok 13255
195: ok 13256
195: ok 13257
195: ok 13258
195: ok 13259
195: ok 13260
195: ok 13261
195: ok 13262
195: ok 13263
195: ok 13264
195: ok 13265
195: ok 13266
195: ok 13267
195: ok 13268
195: ok 13269
195: ok 13270
195: ok 13271
195: ok 13272
195: ok 13273
195: ok 13274
195: ok 13275
195: ok 13276
195: ok 13277
195: ok 13278
195: ok 13279
195: ok 13280
195: ok 13281
195: ok 13282
195: ok 13283
195: ok 13284
195: ok 13285
195: ok 13286
195: ok 13287
195: ok 13288
195: ok 13289
195: ok 13290
195: ok 13291
195: ok 13292
195: ok 13293
195: ok 13294
195: ok 13295
195: ok 13296
195: ok 13297
195: ok 13298
195: ok 13299
195: ok 13300
195: ok 13301
195: ok 13302
195: ok 13303
195: ok 13304
195: ok 13305
195: ok 13306
195: ok 13307
195: ok 13308
195: ok 13309
195: ok 13310
195: ok 13311
195: ok 13312
195: ok 13313
195: ok 13314
195: ok 13315
195: ok 13316
195: ok 13317
195: ok 13318
195: ok 13319
195: ok 13320
195: ok 13321
195: ok 13322
195: ok 13323
195: ok 13324
195: ok 13325
195: ok 13326
195: ok 13327
195: ok 13328
195: ok 13329
195: ok 13330
195: ok 13331
195: ok 13332
195: ok 13333
195: ok 13334
195: ok 13335
195: ok 13336
195: ok 13337
195: ok 13338
195: ok 13339
195: ok 13340
195: ok 13341
195: ok 13342
195: ok 13343
195: ok 13344
195: ok 13345
195: ok 13346
195: ok 13347
195: ok 13348
195: ok 13349
195: ok 13350
195: ok 13351
195: ok 13352
195: ok 13353
195: ok 13354
195: ok 13355
195: ok 13356
195: ok 13357
195: ok 13358
195: ok 13359
195: ok 13360
195: ok 13361
195: ok 13362
195: ok 13363
195: ok 13364
195: ok 13365
195: ok 13366
195: ok 13367
195: ok 13368
195: ok 13369
195: ok 13370
195: ok 13371
195: ok 13372
195: ok 13373
195: ok 13374
195: ok 13375
195: ok 13376
195: ok 13377
195: ok 13378
195: ok 13379
195: ok 13380
195: ok 13381
195: ok 13382
195: ok 13383
195: ok 13384
195: ok 13385
195: ok 13386
195: ok 13387
195: ok 13388
195: ok 13389
195: ok 13390
195: ok 13391
195: ok 13392
195: ok 13393
195: ok 13394
195: ok 13395
195: ok 13396
195: ok 13397
195: ok 13398
195: ok 13399
195: ok 13400
195: ok 13401
195: ok 13402
195: ok 13403
195: ok 13404
195: ok 13405
195: ok 13406
195: ok 13407
195: ok 13408
195: ok 13409
195: ok 13410
195: ok 13411
195: ok 13412
195: ok 13413
195: ok 13414
195: ok 13415
195: ok 13416
195: ok 13417
195: ok 13418
195: ok 13419
195: ok 13420
195: ok 13421
195: ok 13422
195: ok 13423
195: ok 13424
195: ok 13425
195: ok 13426
195: ok 13427
195: ok 13428
195: ok 13429
195: ok 13430
195: ok 13431
195: ok 13432
195: ok 13433
195: ok 13434
195: ok 13435
195: ok 13436
195: ok 13437
195: ok 13438
195: ok 13439
195: ok 13440
195: ok 13441
195: ok 13442
195: ok 13443
195: ok 13444
195: ok 13445
195: ok 13446
195: ok 13447
195: ok 13448
195: ok 13449
195: ok 13450
195: ok 13451
195: ok 13452
195: ok 13453
195: ok 13454
195: ok 13455
195: ok 13456
195: ok 13457
195: ok 13458
195: ok 13459
195: ok 13460
195: ok 13461
195: ok 13462
195: ok 13463
195: ok 13464
195: ok 13465
195: ok 13466
195: ok 13467
195: ok 13468
195: ok 13469
195: ok 13470
195: ok 13471
195: ok 13472
195: ok 13473
195: ok 13474
195: ok 13475
195: ok 13476
195: ok 13477
195: ok 13478
195: ok 13479
195: ok 13480
195: ok 13481
195: ok 13482
195: ok 13483
195: ok 13484
195: ok 13485
195: ok 13486
195: ok 13487
195: ok 13488
195: ok 13489
195: ok 13490
195: ok 13491
195: ok 13492
195: ok 13493
195: ok 13494
195: ok 13495
195: ok 13496
195: ok 13497
195: ok 13498
195: ok 13499
195: ok 13500
195: ok 13501
195: ok 13502
195: ok 13503
195: ok 13504
195: ok 13505
195: ok 13506
195: ok 13507
195: ok 13508
195: ok 13509
195: ok 13510
195: ok 13511
195: ok 13512
195: ok 13513
195: ok 13514
195: ok 13515
195: ok 13516
195: ok 13517
195: ok 13518
195: ok 13519
195: ok 13520
195: ok 13521
195: ok 13522
195: ok 13523
195: ok 13524
195: ok 13525
195: ok 13526
195: ok 13527
195: ok 13528
195: ok 13529
195: ok 13530
195: ok 13531
195: ok 13532
195: ok 13533
195: ok 13534
195: ok 13535
195: ok 13536
195: ok 13537
195: ok 13538
195: ok 13539
195: ok 13540
195: ok 13541
195: ok 13542
195: ok 13543
195: ok 13544
195: ok 13545
195: ok 13546
195: ok 13547
195: ok 13548
195: ok 13549
195: ok 13550
195: ok 13551
195: ok 13552
195: ok 13553
195: ok 13554
195: ok 13555
195: ok 13556
195: ok 13557
195: ok 13558
195: ok 13559
195: ok 13560
195: ok 13561
195: ok 13562
195: ok 13563
195: ok 13564
195: ok 13565
195: ok 13566
195: ok 13567
195: ok 13568
195: ok 13569
195: ok 13570
195: ok 13571
195: ok 13572
195: ok 13573
195: ok 13574
195: ok 13575
195: ok 13576
195: ok 13577
195: ok 13578
195: ok 13579
195: ok 13580
195: ok 13581
195: ok 13582
195: ok 13583
195: ok 13584
195: ok 13585
195: ok 13586
195: ok 13587
195: ok 13588
195: ok 13589
195: ok 13590
195: ok 13591
195: ok 13592
195: ok 13593
195: ok 13594
195: ok 13595
195: ok 13596
195: ok 13597
195: ok 13598
195: ok 13599
195: ok 13600
195: ok 13601
195: ok 13602
195: ok 13603
195: ok 13604
195: ok 13605
195: ok 13606
195: ok 13607
195: ok 13608
195: ok 13609
195: ok 13610
195: ok 13611
195: ok 13612
195: ok 13613
195: ok 13614
195: ok 13615
195: ok 13616
195: ok 13617
195: ok 13618
195: ok 13619
195: ok 13620
195: ok 13621
195: ok 13622
195: ok 13623
195: ok 13624
195: ok 13625
195: ok 13626
195: ok 13627
195: ok 13628
195: ok 13629
195: ok 13630
195: ok 13631
195: ok 13632
195: ok 13633
195: ok 13634
195: ok 13635
195: ok 13636
195: ok 13637
195: ok 13638
195: ok 13639
195: ok 13640
195: ok 13641
195: ok 13642
195: ok 13643
195: ok 13644
195: ok 13645
195: ok 13646
195: ok 13647
195: ok 13648
195: ok 13649
195: ok 13650
195: ok 13651
195: ok 13652
195: ok 13653
195: ok 13654
195: ok 13655
195: ok 13656
195: ok 13657
195: ok 13658
195: ok 13659
195: ok 13660
195: ok 13661
195: ok 13662
195: ok 13663
195: ok 13664
195: ok 13665
195: ok 13666
195: ok 13667
195: ok 13668
195: ok 13669
195: ok 13670
195: ok 13671
195: ok 13672
195: ok 13673
195: ok 13674
195: ok 13675
195: ok 13676
195: ok 13677
195: ok 13678
195: ok 13679
195: ok 13680
195: ok 13681
195: ok 13682
195: ok 13683
195: ok 13684
195: ok 13685
195: ok 13686
195: ok 13687
195: ok 13688
195: ok 13689
195: ok 13690
195: ok 13691
195: ok 13692
195: ok 13693
195: ok 13694
195: ok 13695
195: ok 13696
195: ok 13697
195: ok 13698
195: ok 13699
195: ok 13700
195: ok 13701
195: ok 13702
195: ok 13703
195: ok 13704
195: ok 13705
195: ok 13706
195: ok 13707
195: ok 13708
195: ok 13709
195: ok 13710
195: ok 13711
195: ok 13712
195: ok 13713
195: ok 13714
195: ok 13715
195: ok 13716
195: ok 13717
195: ok 13718
195: ok 13719
195: ok 13720
195: ok 13721
195: ok 13722
195: ok 13723
195: ok 13724
195: ok 13725
195: ok 13726
195: ok 13727
195: ok 13728
195: ok 13729
195: ok 13730
195: ok 13731
195: ok 13732
195: ok 13733
195: ok 13734
195: ok 13735
195: ok 13736
195: ok 13737
195: ok 13738
195: ok 13739
195: ok 13740
195: ok 13741
195: ok 13742
195: ok 13743
195: ok 13744
195: ok 13745
195: ok 13746
195: ok 13747
195: ok 13748
195: ok 13749
195: ok 13750
195: ok 13751
195: ok 13752
195: ok 13753
195: ok 13754
195: ok 13755
195: ok 13756
195: ok 13757
195: ok 13758
195: ok 13759
195: ok 13760
195: ok 13761
195: ok 13762
195: ok 13763
195: ok 13764
195: ok 13765
195: ok 13766
195: ok 13767
195: ok 13768
195: ok 13769
195: ok 13770
195: ok 13771
195: ok 13772
195: ok 13773
195: ok 13774
195: ok 13775
195: ok 13776
195: ok 13777
195: ok 13778
195: ok 13779
195: ok 13780
195: ok 13781
195: ok 13782
195: ok 13783
195: ok 13784
195: ok 13785
195: ok 13786
195: ok 13787
195: ok 13788
195: ok 13789
195: ok 13790
195: ok 13791
195: ok 13792
195: ok 13793
195: ok 13794
195: ok 13795
195: ok 13796
195: ok 13797
195: ok 13798
195: ok 13799
195: ok 13800
195: ok 13801
195: ok 13802
195: ok 13803
195: ok 13804
195: ok 13805
195: ok 13806
195: ok 13807
195: ok 13808
195: ok 13809
195: ok 13810
195: ok 13811
195: ok 13812
195: ok 13813
195: ok 13814
195: ok 13815
195: ok 13816
195: ok 13817
195: ok 13818
195: ok 13819
195: ok 13820
195: ok 13821
195: ok 13822
195: ok 13823
195: ok 13824
195: ok 13825
195: ok 13826
195: ok 13827
195: ok 13828
195: ok 13829
195: ok 13830
195: ok 13831
195: ok 13832
195: ok 13833
195: ok 13834
195: ok 13835
195: ok 13836
195: ok 13837
195: ok 13838
195: ok 13839
195: ok 13840
195: ok 13841
195: ok 13842
195: ok 13843
195: ok 13844
195: ok 13845
195: ok 13846
195: ok 13847
195: ok 13848
195: ok 13849
195: ok 13850
195: ok 13851
195: ok 13852
195: ok 13853
195: ok 13854
195: ok 13855
195: ok 13856
195: ok 13857
195: ok 13858
195: ok 13859
195: ok 13860
195: ok 13861
195: ok 13862
195: ok 13863
195: ok 13864
195: ok 13865
195: ok 13866
195: ok 13867
195: ok 13868
195: ok 13869
195: ok 13870
195: ok 13871
195: ok 13872
195: ok 13873
195: ok 13874
195: ok 13875
195: ok 13876
195: ok 13877
195: ok 13878
195: ok 13879
195: ok 13880
195: ok 13881
195: ok 13882
195: ok 13883
195: ok 13884
195: ok 13885
195: ok 13886
195: ok 13887
195: ok 13888
195: ok 13889
195: ok 13890
195: ok 13891
195: ok 13892
195: ok 13893
195: ok 13894
195: ok 13895
195: ok 13896
195: ok 13897
195: ok 13898
195: ok 13899
195: ok 13900
195: ok 13901
195: ok 13902
195: ok 13903
195: ok 13904
195: ok 13905
195: ok 13906
195: ok 13907
195: ok 13908
195: ok 13909
195: ok 13910
195: ok 13911
195: ok 13912
195: ok 13913
195: ok 13914
195: ok 13915
195: ok 13916
195: ok 13917
195: ok 13918
195: ok 13919
195: ok 13920
195: ok 13921
195: ok 13922
195: ok 13923
195: ok 13924
195: ok 13925
195: ok 13926
195: ok 13927
195: ok 13928
195: ok 13929
195: ok 13930
195: ok 13931
195: ok 13932
195: ok 13933
195: ok 13934
195: ok 13935
195: ok 13936
195: ok 13937
195: ok 13938
195: ok 13939
195: ok 13940
195: ok 13941
195: ok 13942
195: ok 13943
195: ok 13944
195: ok 13945
195: ok 13946
195: ok 13947
195: ok 13948
195: ok 13949
195: ok 13950
195: ok 13951
195: ok 13952
195: ok 13953
195: ok 13954
195: ok 13955
195: ok 13956
195: ok 13957
195: ok 13958
195: ok 13959
195: ok 13960
195: ok 13961
195: ok 13962
195: ok 13963
195: ok 13964
195: ok 13965
195: ok 13966
195: ok 13967
195: ok 13968
195: ok 13969
195: ok 13970
195: ok 13971
195: ok 13972
195: ok 13973
195: ok 13974
195: ok 13975
195: ok 13976
195: ok 13977
195: ok 13978
195: ok 13979
195: ok 13980
195: ok 13981
195: ok 13982
195: ok 13983
195: ok 13984
195: ok 13985
195: ok 13986
195: ok 13987
195: ok 13988
195: ok 13989
195: ok 13990
195: ok 13991
195: ok 13992
195: ok 13993
195: ok 13994
195: ok 13995
195: ok 13996
195: ok 13997
195: ok 13998
195: ok 13999
195: ok 14000
195: # math: passed testArithmeticOperators
195: # math: entering testDistancesAnglesOrthogonality
195: ok 14001
195: ok 14002
195: ok 14003
195: ok 14004
195: ok 14005
195: ok 14006
195: ok 14007
195: ok 14008
195: ok 14009
195: ok 14010
195: ok 14011
195: ok 14012
195: ok 14013
195: ok 14014
195: ok 14015
195: ok 14016
195: ok 14017
195: ok 14018
195: ok 14019
195: ok 14020
195: ok 14021
195: ok 14022
195: ok 14023
195: ok 14024
195: ok 14025
195: ok 14026
195: ok 14027
195: ok 14028
195: ok 14029
195: ok 14030
195: ok 14031
195: ok 14032
195: ok 14033
195: ok 14034
195: ok 14035
195: ok 14036
195: ok 14037
195: ok 14038
195: ok 14039
195: ok 14040
195: ok 14041
195: ok 14042
195: ok 14043
195: ok 14044
195: ok 14045
195: ok 14046
195: ok 14047
195: ok 14048
195: ok 14049
195: ok 14050
195: ok 14051
195: ok 14052
195: ok 14053
195: ok 14054
195: ok 14055
195: ok 14056
195: ok 14057
195: ok 14058
195: ok 14059
195: ok 14060
195: ok 14061
195: ok 14062
195: ok 14063
195: ok 14064
195: ok 14065
195: ok 14066
195: ok 14067
195: ok 14068
195: ok 14069
195: ok 14070
195: ok 14071
195: ok 14072
195: ok 14073
195: ok 14074
195: ok 14075
195: ok 14076
195: ok 14077
195: ok 14078
195: ok 14079
195: ok 14080
195: ok 14081
195: ok 14082
195: ok 14083
195: ok 14084
195: ok 14085
195: ok 14086
195: ok 14087
195: ok 14088
195: ok 14089
195: ok 14090
195: ok 14091
195: ok 14092
195: ok 14093
195: ok 14094
195: ok 14095
195: ok 14096
195: ok 14097
195: ok 14098
195: ok 14099
195: ok 14100
195: ok 14101
195: ok 14102
195: ok 14103
195: ok 14104
195: ok 14105
195: ok 14106
195: ok 14107
195: ok 14108
195: ok 14109
195: ok 14110
195: ok 14111
195: ok 14112
195: ok 14113
195: ok 14114
195: ok 14115
195: ok 14116
195: ok 14117
195: ok 14118
195: ok 14119
195: ok 14120
195: ok 14121
195: ok 14122
195: ok 14123
195: ok 14124
195: ok 14125
195: ok 14126
195: ok 14127
195: ok 14128
195: ok 14129
195: ok 14130
195: ok 14131
195: ok 14132
195: ok 14133
195: ok 14134
195: ok 14135
195: ok 14136
195: ok 14137
195: ok 14138
195: ok 14139
195: ok 14140
195: ok 14141
195: ok 14142
195: ok 14143
195: ok 14144
195: ok 14145
195: ok 14146
195: ok 14147
195: ok 14148
195: ok 14149
195: ok 14150
195: ok 14151
195: ok 14152
195: ok 14153
195: ok 14154
195: ok 14155
195: ok 14156
195: ok 14157
195: ok 14158
195: ok 14159
195: ok 14160
195: ok 14161
195: ok 14162
195: ok 14163
195: ok 14164
195: ok 14165
195: ok 14166
195: ok 14167
195: ok 14168
195: ok 14169
195: ok 14170
195: ok 14171
195: ok 14172
195: ok 14173
195: ok 14174
195: ok 14175
195: ok 14176
195: ok 14177
195: ok 14178
195: ok 14179
195: ok 14180
195: ok 14181
195: ok 14182
195: ok 14183
195: ok 14184
195: ok 14185
195: ok 14186
195: ok 14187
195: ok 14188
195: ok 14189
195: ok 14190
195: ok 14191
195: ok 14192
195: ok 14193
195: ok 14194
195: ok 14195
195: ok 14196
195: ok 14197
195: ok 14198
195: ok 14199
195: ok 14200
195: ok 14201
195: ok 14202
195: ok 14203
195: ok 14204
195: ok 14205
195: ok 14206
195: ok 14207
195: ok 14208
195: ok 14209
195: ok 14210
195: ok 14211
195: ok 14212
195: ok 14213
195: ok 14214
195: ok 14215
195: ok 14216
195: ok 14217
195: ok 14218
195: ok 14219
195: ok 14220
195: ok 14221
195: ok 14222
195: ok 14223
195: ok 14224
195: ok 14225
195: ok 14226
195: ok 14227
195: ok 14228
195: ok 14229
195: ok 14230
195: ok 14231
195: ok 14232
195: ok 14233
195: ok 14234
195: ok 14235
195: ok 14236
195: ok 14237
195: ok 14238
195: ok 14239
195: ok 14240
195: ok 14241
195: ok 14242
195: ok 14243
195: ok 14244
195: ok 14245
195: ok 14246
195: ok 14247
195: ok 14248
195: ok 14249
195: ok 14250
195: ok 14251
195: ok 14252
195: ok 14253
195: ok 14254
195: ok 14255
195: ok 14256
195: ok 14257
195: ok 14258
195: ok 14259
195: ok 14260
195: ok 14261
195: ok 14262
195: ok 14263
195: ok 14264
195: ok 14265
195: ok 14266
195: ok 14267
195: ok 14268
195: ok 14269
195: ok 14270
195: ok 14271
195: ok 14272
195: ok 14273
195: ok 14274
195: ok 14275
195: ok 14276
195: ok 14277
195: ok 14278
195: ok 14279
195: ok 14280
195: ok 14281
195: ok 14282
195: ok 14283
195: ok 14284
195: ok 14285
195: ok 14286
195: ok 14287
195: ok 14288
195: ok 14289
195: ok 14290
195: ok 14291
195: ok 14292
195: ok 14293
195: ok 14294
195: ok 14295
195: ok 14296
195: ok 14297
195: ok 14298
195: ok 14299
195: ok 14300
195: ok 14301
195: ok 14302
195: ok 14303
195: ok 14304
195: ok 14305
195: ok 14306
195: ok 14307
195: ok 14308
195: ok 14309
195: ok 14310
195: ok 14311
195: ok 14312
195: ok 14313
195: ok 14314
195: ok 14315
195: ok 14316
195: ok 14317
195: ok 14318
195: ok 14319
195: ok 14320
195: ok 14321
195: ok 14322
195: ok 14323
195: ok 14324
195: ok 14325
195: ok 14326
195: ok 14327
195: ok 14328
195: ok 14329
195: ok 14330
195: ok 14331
195: ok 14332
195: ok 14333
195: ok 14334
195: ok 14335
195: ok 14336
195: ok 14337
195: ok 14338
195: ok 14339
195: ok 14340
195: ok 14341
195: ok 14342
195: ok 14343
195: ok 14344
195: ok 14345
195: ok 14346
195: ok 14347
195: ok 14348
195: ok 14349
195: ok 14350
195: ok 14351
195: ok 14352
195: ok 14353
195: ok 14354
195: ok 14355
195: ok 14356
195: ok 14357
195: ok 14358
195: ok 14359
195: ok 14360
195: ok 14361
195: ok 14362
195: ok 14363
195: ok 14364
195: ok 14365
195: ok 14366
195: ok 14367
195: ok 14368
195: ok 14369
195: ok 14370
195: ok 14371
195: ok 14372
195: ok 14373
195: ok 14374
195: ok 14375
195: ok 14376
195: ok 14377
195: ok 14378
195: ok 14379
195: ok 14380
195: ok 14381
195: ok 14382
195: ok 14383
195: ok 14384
195: ok 14385
195: ok 14386
195: ok 14387
195: ok 14388
195: ok 14389
195: ok 14390
195: ok 14391
195: ok 14392
195: ok 14393
195: ok 14394
195: ok 14395
195: ok 14396
195: ok 14397
195: ok 14398
195: ok 14399
195: ok 14400
195: ok 14401
195: ok 14402
195: ok 14403
195: ok 14404
195: ok 14405
195: ok 14406
195: ok 14407
195: ok 14408
195: ok 14409
195: ok 14410
195: ok 14411
195: ok 14412
195: ok 14413
195: ok 14414
195: ok 14415
195: ok 14416
195: ok 14417
195: ok 14418
195: ok 14419
195: ok 14420
195: ok 14421
195: ok 14422
195: ok 14423
195: ok 14424
195: ok 14425
195: ok 14426
195: ok 14427
195: ok 14428
195: ok 14429
195: ok 14430
195: ok 14431
195: ok 14432
195: ok 14433
195: ok 14434
195: ok 14435
195: ok 14436
195: ok 14437
195: ok 14438
195: ok 14439
195: ok 14440
195: ok 14441
195: ok 14442
195: ok 14443
195: ok 14444
195: ok 14445
195: ok 14446
195: ok 14447
195: ok 14448
195: ok 14449
195: ok 14450
195: ok 14451
195: ok 14452
195: ok 14453
195: ok 14454
195: ok 14455
195: ok 14456
195: ok 14457
195: ok 14458
195: ok 14459
195: ok 14460
195: ok 14461
195: ok 14462
195: ok 14463
195: ok 14464
195: ok 14465
195: ok 14466
195: ok 14467
195: ok 14468
195: ok 14469
195: ok 14470
195: ok 14471
195: ok 14472
195: ok 14473
195: ok 14474
195: ok 14475
195: ok 14476
195: ok 14477
195: ok 14478
195: ok 14479
195: ok 14480
195: ok 14481
195: ok 14482
195: ok 14483
195: ok 14484
195: ok 14485
195: ok 14486
195: ok 14487
195: ok 14488
195: ok 14489
195: ok 14490
195: ok 14491
195: ok 14492
195: ok 14493
195: ok 14494
195: ok 14495
195: ok 14496
195: ok 14497
195: ok 14498
195: ok 14499
195: ok 14500
195: ok 14501
195: ok 14502
195: ok 14503
195: ok 14504
195: ok 14505
195: ok 14506
195: ok 14507
195: ok 14508
195: ok 14509
195: ok 14510
195: ok 14511
195: ok 14512
195: ok 14513
195: ok 14514
195: ok 14515
195: ok 14516
195: ok 14517
195: ok 14518
195: ok 14519
195: ok 14520
195: ok 14521
195: ok 14522
195: ok 14523
195: ok 14524
195: ok 14525
195: ok 14526
195: ok 14527
195: ok 14528
195: ok 14529
195: ok 14530
195: ok 14531
195: ok 14532
195: ok 14533
195: ok 14534
195: ok 14535
195: ok 14536
195: ok 14537
195: ok 14538
195: ok 14539
195: ok 14540
195: ok 14541
195: ok 14542
195: ok 14543
195: ok 14544
195: ok 14545
195: ok 14546
195: ok 14547
195: ok 14548
195: ok 14549
195: ok 14550
195: ok 14551
195: ok 14552
195: ok 14553
195: ok 14554
195: ok 14555
195: ok 14556
195: ok 14557
195: ok 14558
195: ok 14559
195: ok 14560
195: ok 14561
195: ok 14562
195: ok 14563
195: ok 14564
195: ok 14565
195: ok 14566
195: ok 14567
195: ok 14568
195: ok 14569
195: ok 14570
195: ok 14571
195: ok 14572
195: ok 14573
195: ok 14574
195: ok 14575
195: ok 14576
195: ok 14577
195: ok 14578
195: ok 14579
195: ok 14580
195: ok 14581
195: ok 14582
195: ok 14583
195: ok 14584
195: ok 14585
195: ok 14586
195: ok 14587
195: ok 14588
195: ok 14589
195: ok 14590
195: ok 14591
195: ok 14592
195: ok 14593
195: ok 14594
195: ok 14595
195: ok 14596
195: ok 14597
195: ok 14598
195: ok 14599
195: ok 14600
195: ok 14601
195: ok 14602
195: ok 14603
195: ok 14604
195: ok 14605
195: ok 14606
195: ok 14607
195: ok 14608
195: ok 14609
195: ok 14610
195: ok 14611
195: ok 14612
195: ok 14613
195: ok 14614
195: ok 14615
195: ok 14616
195: ok 14617
195: ok 14618
195: ok 14619
195: ok 14620
195: ok 14621
195: ok 14622
195: ok 14623
195: ok 14624
195: ok 14625
195: ok 14626
195: ok 14627
195: ok 14628
195: ok 14629
195: ok 14630
195: ok 14631
195: ok 14632
195: ok 14633
195: ok 14634
195: ok 14635
195: ok 14636
195: ok 14637
195: ok 14638
195: ok 14639
195: ok 14640
195: ok 14641
195: ok 14642
195: ok 14643
195: ok 14644
195: ok 14645
195: ok 14646
195: ok 14647
195: ok 14648
195: ok 14649
195: ok 14650
195: ok 14651
195: ok 14652
195: ok 14653
195: ok 14654
195: ok 14655
195: ok 14656
195: ok 14657
195: ok 14658
195: ok 14659
195: ok 14660
195: ok 14661
195: ok 14662
195: ok 14663
195: ok 14664
195: ok 14665
195: ok 14666
195: ok 14667
195: ok 14668
195: ok 14669
195: ok 14670
195: ok 14671
195: ok 14672
195: ok 14673
195: ok 14674
195: ok 14675
195: ok 14676
195: ok 14677
195: ok 14678
195: ok 14679
195: ok 14680
195: ok 14681
195: ok 14682
195: ok 14683
195: ok 14684
195: ok 14685
195: ok 14686
195: ok 14687
195: ok 14688
195: ok 14689
195: ok 14690
195: ok 14691
195: ok 14692
195: ok 14693
195: ok 14694
195: ok 14695
195: ok 14696
195: ok 14697
195: ok 14698
195: ok 14699
195: ok 14700
195: ok 14701
195: ok 14702
195: ok 14703
195: ok 14704
195: ok 14705
195: ok 14706
195: ok 14707
195: ok 14708
195: ok 14709
195: ok 14710
195: ok 14711
195: ok 14712
195: ok 14713
195: ok 14714
195: ok 14715
195: ok 14716
195: ok 14717
195: ok 14718
195: ok 14719
195: ok 14720
195: ok 14721
195: ok 14722
195: ok 14723
195: ok 14724
195: ok 14725
195: ok 14726
195: ok 14727
195: ok 14728
195: ok 14729
195: ok 14730
195: ok 14731
195: ok 14732
195: ok 14733
195: ok 14734
195: ok 14735
195: ok 14736
195: ok 14737
195: ok 14738
195: ok 14739
195: ok 14740
195: ok 14741
195: ok 14742
195: ok 14743
195: ok 14744
195: ok 14745
195: ok 14746
195: ok 14747
195: ok 14748
195: ok 14749
195: ok 14750
195: ok 14751
195: ok 14752
195: ok 14753
195: ok 14754
195: ok 14755
195: ok 14756
195: ok 14757
195: ok 14758
195: ok 14759
195: ok 14760
195: ok 14761
195: ok 14762
195: ok 14763
195: ok 14764
195: ok 14765
195: ok 14766
195: ok 14767
195: ok 14768
195: ok 14769
195: ok 14770
195: ok 14771
195: ok 14772
195: ok 14773
195: ok 14774
195: ok 14775
195: ok 14776
195: ok 14777
195: ok 14778
195: ok 14779
195: ok 14780
195: ok 14781
195: ok 14782
195: ok 14783
195: ok 14784
195: ok 14785
195: ok 14786
195: ok 14787
195: ok 14788
195: ok 14789
195: ok 14790
195: ok 14791
195: ok 14792
195: ok 14793
195: ok 14794
195: ok 14795
195: ok 14796
195: ok 14797
195: ok 14798
195: ok 14799
195: ok 14800
195: ok 14801
195: ok 14802
195: ok 14803
195: ok 14804
195: ok 14805
195: ok 14806
195: ok 14807
195: ok 14808
195: ok 14809
195: ok 14810
195: ok 14811
195: ok 14812
195: ok 14813
195: ok 14814
195: ok 14815
195: ok 14816
195: ok 14817
195: ok 14818
195: ok 14819
195: ok 14820
195: ok 14821
195: ok 14822
195: ok 14823
195: ok 14824
195: ok 14825
195: ok 14826
195: ok 14827
195: ok 14828
195: ok 14829
195: ok 14830
195: ok 14831
195: ok 14832
195: ok 14833
195: ok 14834
195: ok 14835
195: ok 14836
195: ok 14837
195: ok 14838
195: ok 14839
195: ok 14840
195: ok 14841
195: ok 14842
195: ok 14843
195: ok 14844
195: ok 14845
195: ok 14846
195: ok 14847
195: ok 14848
195: ok 14849
195: ok 14850
195: ok 14851
195: ok 14852
195: ok 14853
195: ok 14854
195: ok 14855
195: ok 14856
195: ok 14857
195: ok 14858
195: ok 14859
195: ok 14860
195: ok 14861
195: ok 14862
195: ok 14863
195: ok 14864
195: ok 14865
195: ok 14866
195: ok 14867
195: ok 14868
195: ok 14869
195: ok 14870
195: ok 14871
195: ok 14872
195: ok 14873
195: ok 14874
195: ok 14875
195: ok 14876
195: ok 14877
195: ok 14878
195: ok 14879
195: ok 14880
195: ok 14881
195: ok 14882
195: ok 14883
195: ok 14884
195: ok 14885
195: ok 14886
195: ok 14887
195: ok 14888
195: ok 14889
195: ok 14890
195: ok 14891
195: ok 14892
195: ok 14893
195: ok 14894
195: ok 14895
195: ok 14896
195: ok 14897
195: ok 14898
195: ok 14899
195: ok 14900
195: ok 14901
195: ok 14902
195: ok 14903
195: ok 14904
195: ok 14905
195: ok 14906
195: ok 14907
195: ok 14908
195: ok 14909
195: ok 14910
195: ok 14911
195: ok 14912
195: ok 14913
195: ok 14914
195: ok 14915
195: ok 14916
195: ok 14917
195: ok 14918
195: ok 14919
195: ok 14920
195: ok 14921
195: ok 14922
195: ok 14923
195: ok 14924
195: ok 14925
195: ok 14926
195: ok 14927
195: ok 14928
195: ok 14929
195: ok 14930
195: ok 14931
195: ok 14932
195: ok 14933
195: ok 14934
195: ok 14935
195: ok 14936
195: ok 14937
195: ok 14938
195: ok 14939
195: ok 14940
195: ok 14941
195: ok 14942
195: ok 14943
195: ok 14944
195: ok 14945
195: ok 14946
195: ok 14947
195: ok 14948
195: ok 14949
195: ok 14950
195: ok 14951
195: ok 14952
195: ok 14953
195: ok 14954
195: ok 14955
195: ok 14956
195: ok 14957
195: ok 14958
195: ok 14959
195: ok 14960
195: ok 14961
195: ok 14962
195: ok 14963
195: ok 14964
195: ok 14965
195: ok 14966
195: ok 14967
195: ok 14968
195: ok 14969
195: ok 14970
195: ok 14971
195: ok 14972
195: ok 14973
195: ok 14974
195: ok 14975
195: ok 14976
195: ok 14977
195: ok 14978
195: ok 14979
195: ok 14980
195: ok 14981
195: ok 14982
195: ok 14983
195: ok 14984
195: ok 14985
195: ok 14986
195: ok 14987
195: ok 14988
195: ok 14989
195: ok 14990
195: ok 14991
195: ok 14992
195: ok 14993
195: ok 14994
195: ok 14995
195: ok 14996
195: ok 14997
195: ok 14998
195: ok 14999
195: ok 15000
195: ok 15001
195: ok 15002
195: ok 15003
195: ok 15004
195: ok 15005
195: ok 15006
195: ok 15007
195: ok 15008
195: ok 15009
195: ok 15010
195: ok 15011
195: ok 15012
195: ok 15013
195: ok 15014
195: ok 15015
195: ok 15016
195: ok 15017
195: ok 15018
195: ok 15019
195: ok 15020
195: ok 15021
195: ok 15022
195: ok 15023
195: ok 15024
195: ok 15025
195: ok 15026
195: ok 15027
195: ok 15028
195: ok 15029
195: ok 15030
195: ok 15031
195: ok 15032
195: ok 15033
195: ok 15034
195: ok 15035
195: ok 15036
195: ok 15037
195: ok 15038
195: ok 15039
195: ok 15040
195: ok 15041
195: ok 15042
195: ok 15043
195: ok 15044
195: ok 15045
195: ok 15046
195: ok 15047
195: ok 15048
195: ok 15049
195: ok 15050
195: ok 15051
195: ok 15052
195: ok 15053
195: ok 15054
195: ok 15055
195: ok 15056
195: ok 15057
195: ok 15058
195: ok 15059
195: ok 15060
195: ok 15061
195: ok 15062
195: ok 15063
195: ok 15064
195: ok 15065
195: ok 15066
195: ok 15067
195: ok 15068
195: ok 15069
195: ok 15070
195: ok 15071
195: ok 15072
195: ok 15073
195: ok 15074
195: ok 15075
195: ok 15076
195: ok 15077
195: ok 15078
195: ok 15079
195: ok 15080
195: ok 15081
195: ok 15082
195: ok 15083
195: ok 15084
195: ok 15085
195: ok 15086
195: ok 15087
195: ok 15088
195: ok 15089
195: ok 15090
195: ok 15091
195: ok 15092
195: ok 15093
195: ok 15094
195: ok 15095
195: ok 15096
195: ok 15097
195: ok 15098
195: ok 15099
195: ok 15100
195: ok 15101
195: ok 15102
195: ok 15103
195: ok 15104
195: ok 15105
195: ok 15106
195: ok 15107
195: ok 15108
195: ok 15109
195: ok 15110
195: ok 15111
195: ok 15112
195: ok 15113
195: ok 15114
195: ok 15115
195: ok 15116
195: ok 15117
195: ok 15118
195: ok 15119
195: ok 15120
195: ok 15121
195: ok 15122
195: ok 15123
195: ok 15124
195: ok 15125
195: ok 15126
195: ok 15127
195: ok 15128
195: ok 15129
195: ok 15130
195: ok 15131
195: ok 15132
195: ok 15133
195: ok 15134
195: ok 15135
195: ok 15136
195: ok 15137
195: ok 15138
195: ok 15139
195: ok 15140
195: ok 15141
195: ok 15142
195: ok 15143
195: ok 15144
195: ok 15145
195: ok 15146
195: ok 15147
195: ok 15148
195: ok 15149
195: ok 15150
195: ok 15151
195: ok 15152
195: ok 15153
195: ok 15154
195: ok 15155
195: ok 15156
195: ok 15157
195: ok 15158
195: ok 15159
195: ok 15160
195: ok 15161
195: ok 15162
195: ok 15163
195: ok 15164
195: ok 15165
195: ok 15166
195: ok 15167
195: ok 15168
195: ok 15169
195: ok 15170
195: ok 15171
195: ok 15172
195: ok 15173
195: ok 15174
195: ok 15175
195: ok 15176
195: ok 15177
195: ok 15178
195: ok 15179
195: ok 15180
195: ok 15181
195: ok 15182
195: ok 15183
195: ok 15184
195: ok 15185
195: ok 15186
195: ok 15187
195: ok 15188
195: ok 15189
195: ok 15190
195: ok 15191
195: ok 15192
195: ok 15193
195: ok 15194
195: ok 15195
195: ok 15196
195: ok 15197
195: ok 15198
195: ok 15199
195: ok 15200
195: ok 15201
195: ok 15202
195: ok 15203
195: ok 15204
195: ok 15205
195: ok 15206
195: ok 15207
195: ok 15208
195: ok 15209
195: ok 15210
195: ok 15211
195: ok 15212
195: ok 15213
195: ok 15214
195: ok 15215
195: ok 15216
195: ok 15217
195: ok 15218
195: ok 15219
195: ok 15220
195: ok 15221
195: ok 15222
195: ok 15223
195: ok 15224
195: ok 15225
195: ok 15226
195: ok 15227
195: ok 15228
195: ok 15229
195: ok 15230
195: ok 15231
195: ok 15232
195: ok 15233
195: ok 15234
195: ok 15235
195: ok 15236
195: ok 15237
195: ok 15238
195: ok 15239
195: ok 15240
195: ok 15241
195: ok 15242
195: ok 15243
195: ok 15244
195: ok 15245
195: ok 15246
195: ok 15247
195: ok 15248
195: ok 15249
195: ok 15250
195: ok 15251
195: ok 15252
195: ok 15253
195: ok 15254
195: ok 15255
195: ok 15256
195: ok 15257
195: ok 15258
195: ok 15259
195: ok 15260
195: ok 15261
195: ok 15262
195: ok 15263
195: ok 15264
195: ok 15265
195: ok 15266
195: ok 15267
195: ok 15268
195: ok 15269
195: ok 15270
195: ok 15271
195: ok 15272
195: ok 15273
195: ok 15274
195: ok 15275
195: ok 15276
195: ok 15277
195: ok 15278
195: ok 15279
195: ok 15280
195: ok 15281
195: ok 15282
195: ok 15283
195: ok 15284
195: ok 15285
195: ok 15286
195: ok 15287
195: ok 15288
195: ok 15289
195: ok 15290
195: ok 15291
195: ok 15292
195: ok 15293
195: ok 15294
195: ok 15295
195: ok 15296
195: ok 15297
195: ok 15298
195: ok 15299
195: ok 15300
195: ok 15301
195: ok 15302
195: ok 15303
195: ok 15304
195: ok 15305
195: ok 15306
195: ok 15307
195: ok 15308
195: ok 15309
195: ok 15310
195: ok 15311
195: ok 15312
195: ok 15313
195: ok 15314
195: ok 15315
195: ok 15316
195: ok 15317
195: ok 15318
195: ok 15319
195: ok 15320
195: ok 15321
195: ok 15322
195: ok 15323
195: ok 15324
195: ok 15325
195: ok 15326
195: ok 15327
195: ok 15328
195: ok 15329
195: ok 15330
195: ok 15331
195: ok 15332
195: ok 15333
195: ok 15334
195: ok 15335
195: ok 15336
195: ok 15337
195: ok 15338
195: ok 15339
195: ok 15340
195: ok 15341
195: ok 15342
195: ok 15343
195: ok 15344
195: ok 15345
195: ok 15346
195: ok 15347
195: ok 15348
195: ok 15349
195: ok 15350
195: ok 15351
195: ok 15352
195: ok 15353
195: ok 15354
195: ok 15355
195: ok 15356
195: ok 15357
195: ok 15358
195: ok 15359
195: ok 15360
195: ok 15361
195: ok 15362
195: ok 15363
195: ok 15364
195: ok 15365
195: ok 15366
195: ok 15367
195: ok 15368
195: ok 15369
195: ok 15370
195: ok 15371
195: ok 15372
195: ok 15373
195: ok 15374
195: ok 15375
195: ok 15376
195: ok 15377
195: ok 15378
195: ok 15379
195: ok 15380
195: ok 15381
195: ok 15382
195: ok 15383
195: ok 15384
195: ok 15385
195: ok 15386
195: ok 15387
195: ok 15388
195: ok 15389
195: ok 15390
195: ok 15391
195: ok 15392
195: ok 15393
195: ok 15394
195: ok 15395
195: ok 15396
195: ok 15397
195: ok 15398
195: ok 15399
195: ok 15400
195: ok 15401
195: ok 15402
195: ok 15403
195: ok 15404
195: ok 15405
195: ok 15406
195: ok 15407
195: ok 15408
195: ok 15409
195: ok 15410
195: ok 15411
195: ok 15412
195: ok 15413
195: ok 15414
195: ok 15415
195: ok 15416
195: ok 15417
195: ok 15418
195: ok 15419
195: ok 15420
195: ok 15421
195: ok 15422
195: ok 15423
195: ok 15424
195: ok 15425
195: ok 15426
195: ok 15427
195: ok 15428
195: ok 15429
195: ok 15430
195: ok 15431
195: ok 15432
195: ok 15433
195: ok 15434
195: ok 15435
195: ok 15436
195: ok 15437
195: ok 15438
195: ok 15439
195: ok 15440
195: ok 15441
195: ok 15442
195: ok 15443
195: ok 15444
195: ok 15445
195: ok 15446
195: ok 15447
195: ok 15448
195: ok 15449
195: ok 15450
195: ok 15451
195: ok 15452
195: ok 15453
195: ok 15454
195: ok 15455
195: ok 15456
195: ok 15457
195: ok 15458
195: ok 15459
195: ok 15460
195: ok 15461
195: ok 15462
195: ok 15463
195: ok 15464
195: ok 15465
195: ok 15466
195: ok 15467
195: ok 15468
195: ok 15469
195: ok 15470
195: ok 15471
195: ok 15472
195: ok 15473
195: ok 15474
195: ok 15475
195: ok 15476
195: ok 15477
195: ok 15478
195: ok 15479
195: ok 15480
195: ok 15481
195: ok 15482
195: ok 15483
195: ok 15484
195: ok 15485
195: ok 15486
195: ok 15487
195: ok 15488
195: ok 15489
195: ok 15490
195: ok 15491
195: ok 15492
195: ok 15493
195: ok 15494
195: ok 15495
195: ok 15496
195: ok 15497
195: ok 15498
195: ok 15499
195: ok 15500
195: ok 15501
195: ok 15502
195: ok 15503
195: ok 15504
195: ok 15505
195: ok 15506
195: ok 15507
195: ok 15508
195: ok 15509
195: ok 15510
195: ok 15511
195: ok 15512
195: ok 15513
195: ok 15514
195: ok 15515
195: ok 15516
195: ok 15517
195: ok 15518
195: ok 15519
195: ok 15520
195: ok 15521
195: ok 15522
195: ok 15523
195: ok 15524
195: ok 15525
195: ok 15526
195: ok 15527
195: ok 15528
195: ok 15529
195: ok 15530
195: ok 15531
195: ok 15532
195: ok 15533
195: ok 15534
195: ok 15535
195: ok 15536
195: ok 15537
195: ok 15538
195: ok 15539
195: ok 15540
195: ok 15541
195: ok 15542
195: ok 15543
195: ok 15544
195: ok 15545
195: ok 15546
195: ok 15547
195: ok 15548
195: ok 15549
195: ok 15550
195: ok 15551
195: ok 15552
195: ok 15553
195: ok 15554
195: ok 15555
195: ok 15556
195: ok 15557
195: ok 15558
195: ok 15559
195: ok 15560
195: ok 15561
195: ok 15562
195: ok 15563
195: ok 15564
195: ok 15565
195: ok 15566
195: ok 15567
195: ok 15568
195: ok 15569
195: ok 15570
195: ok 15571
195: ok 15572
195: ok 15573
195: ok 15574
195: ok 15575
195: ok 15576
195: ok 15577
195: ok 15578
195: ok 15579
195: ok 15580
195: ok 15581
195: ok 15582
195: ok 15583
195: ok 15584
195: ok 15585
195: ok 15586
195: ok 15587
195: ok 15588
195: ok 15589
195: ok 15590
195: ok 15591
195: ok 15592
195: ok 15593
195: ok 15594
195: ok 15595
195: ok 15596
195: ok 15597
195: ok 15598
195: ok 15599
195: ok 15600
195: ok 15601
195: ok 15602
195: ok 15603
195: ok 15604
195: ok 15605
195: ok 15606
195: ok 15607
195: ok 15608
195: ok 15609
195: ok 15610
195: ok 15611
195: ok 15612
195: ok 15613
195: ok 15614
195: ok 15615
195: ok 15616
195: ok 15617
195: ok 15618
195: ok 15619
195: ok 15620
195: ok 15621
195: ok 15622
195: ok 15623
195: ok 15624
195: ok 15625
195: ok 15626
195: ok 15627
195: ok 15628
195: ok 15629
195: ok 15630
195: ok 15631
195: ok 15632
195: ok 15633
195: ok 15634
195: ok 15635
195: ok 15636
195: ok 15637
195: ok 15638
195: ok 15639
195: ok 15640
195: ok 15641
195: ok 15642
195: ok 15643
195: ok 15644
195: ok 15645
195: ok 15646
195: ok 15647
195: ok 15648
195: ok 15649
195: ok 15650
195: ok 15651
195: ok 15652
195: ok 15653
195: ok 15654
195: ok 15655
195: ok 15656
195: ok 15657
195: ok 15658
195: ok 15659
195: ok 15660
195: ok 15661
195: ok 15662
195: ok 15663
195: ok 15664
195: ok 15665
195: ok 15666
195: ok 15667
195: ok 15668
195: ok 15669
195: ok 15670
195: ok 15671
195: ok 15672
195: ok 15673
195: ok 15674
195: ok 15675
195: ok 15676
195: ok 15677
195: ok 15678
195: ok 15679
195: ok 15680
195: ok 15681
195: ok 15682
195: ok 15683
195: ok 15684
195: ok 15685
195: ok 15686
195: ok 15687
195: ok 15688
195: ok 15689
195: ok 15690
195: ok 15691
195: ok 15692
195: ok 15693
195: ok 15694
195: ok 15695
195: ok 15696
195: ok 15697
195: ok 15698
195: ok 15699
195: ok 15700
195: ok 15701
195: ok 15702
195: ok 15703
195: ok 15704
195: ok 15705
195: ok 15706
195: ok 15707
195: ok 15708
195: ok 15709
195: ok 15710
195: ok 15711
195: ok 15712
195: ok 15713
195: ok 15714
195: ok 15715
195: ok 15716
195: ok 15717
195: ok 15718
195: ok 15719
195: ok 15720
195: ok 15721
195: ok 15722
195: ok 15723
195: ok 15724
195: ok 15725
195: ok 15726
195: ok 15727
195: ok 15728
195: ok 15729
195: ok 15730
195: ok 15731
195: ok 15732
195: ok 15733
195: ok 15734
195: ok 15735
195: ok 15736
195: ok 15737
195: ok 15738
195: ok 15739
195: ok 15740
195: ok 15741
195: ok 15742
195: ok 15743
195: ok 15744
195: ok 15745
195: ok 15746
195: ok 15747
195: ok 15748
195: ok 15749
195: ok 15750
195: ok 15751
195: ok 15752
195: ok 15753
195: ok 15754
195: ok 15755
195: ok 15756
195: ok 15757
195: ok 15758
195: ok 15759
195: ok 15760
195: ok 15761
195: ok 15762
195: ok 15763
195: ok 15764
195: ok 15765
195: ok 15766
195: ok 15767
195: ok 15768
195: ok 15769
195: ok 15770
195: ok 15771
195: ok 15772
195: ok 15773
195: ok 15774
195: ok 15775
195: ok 15776
195: ok 15777
195: ok 15778
195: ok 15779
195: ok 15780
195: ok 15781
195: ok 15782
195: ok 15783
195: ok 15784
195: ok 15785
195: ok 15786
195: ok 15787
195: ok 15788
195: ok 15789
195: ok 15790
195: ok 15791
195: ok 15792
195: ok 15793
195: ok 15794
195: ok 15795
195: ok 15796
195: ok 15797
195: ok 15798
195: ok 15799
195: ok 15800
195: ok 15801
195: ok 15802
195: ok 15803
195: ok 15804
195: ok 15805
195: ok 15806
195: ok 15807
195: ok 15808
195: ok 15809
195: ok 15810
195: ok 15811
195: ok 15812
195: ok 15813
195: ok 15814
195: ok 15815
195: ok 15816
195: ok 15817
195: ok 15818
195: ok 15819
195: ok 15820
195: ok 15821
195: ok 15822
195: ok 15823
195: ok 15824
195: ok 15825
195: ok 15826
195: ok 15827
195: ok 15828
195: ok 15829
195: ok 15830
195: ok 15831
195: ok 15832
195: ok 15833
195: ok 15834
195: ok 15835
195: ok 15836
195: ok 15837
195: ok 15838
195: ok 15839
195: ok 15840
195: ok 15841
195: ok 15842
195: ok 15843
195: ok 15844
195: ok 15845
195: ok 15846
195: ok 15847
195: ok 15848
195: ok 15849
195: ok 15850
195: ok 15851
195: ok 15852
195: ok 15853
195: ok 15854
195: ok 15855
195: ok 15856
195: ok 15857
195: ok 15858
195: ok 15859
195: ok 15860
195: ok 15861
195: ok 15862
195: ok 15863
195: ok 15864
195: ok 15865
195: ok 15866
195: ok 15867
195: ok 15868
195: ok 15869
195: ok 15870
195: ok 15871
195: ok 15872
195: ok 15873
195: ok 15874
195: ok 15875
195: ok 15876
195: ok 15877
195: ok 15878
195: ok 15879
195: ok 15880
195: ok 15881
195: ok 15882
195: ok 15883
195: ok 15884
195: ok 15885
195: ok 15886
195: ok 15887
195: ok 15888
195: ok 15889
195: ok 15890
195: ok 15891
195: ok 15892
195: ok 15893
195: ok 15894
195: ok 15895
195: ok 15896
195: ok 15897
195: ok 15898
195: ok 15899
195: ok 15900
195: ok 15901
195: ok 15902
195: ok 15903
195: ok 15904
195: ok 15905
195: ok 15906
195: ok 15907
195: ok 15908
195: ok 15909
195: ok 15910
195: ok 15911
195: ok 15912
195: ok 15913
195: ok 15914
195: ok 15915
195: ok 15916
195: ok 15917
195: ok 15918
195: ok 15919
195: ok 15920
195: ok 15921
195: ok 15922
195: ok 15923
195: ok 15924
195: ok 15925
195: ok 15926
195: ok 15927
195: ok 15928
195: ok 15929
195: ok 15930
195: ok 15931
195: ok 15932
195: ok 15933
195: ok 15934
195: ok 15935
195: ok 15936
195: ok 15937
195: ok 15938
195: ok 15939
195: ok 15940
195: ok 15941
195: ok 15942
195: ok 15943
195: ok 15944
195: ok 15945
195: ok 15946
195: ok 15947
195: ok 15948
195: ok 15949
195: ok 15950
195: ok 15951
195: ok 15952
195: ok 15953
195: ok 15954
195: ok 15955
195: ok 15956
195: ok 15957
195: ok 15958
195: ok 15959
195: ok 15960
195: ok 15961
195: ok 15962
195: ok 15963
195: ok 15964
195: ok 15965
195: ok 15966
195: ok 15967
195: ok 15968
195: ok 15969
195: ok 15970
195: ok 15971
195: ok 15972
195: ok 15973
195: ok 15974
195: ok 15975
195: ok 15976
195: ok 15977
195: ok 15978
195: ok 15979
195: ok 15980
195: ok 15981
195: ok 15982
195: ok 15983
195: ok 15984
195: ok 15985
195: ok 15986
195: ok 15987
195: ok 15988
195: ok 15989
195: ok 15990
195: ok 15991
195: ok 15992
195: ok 15993
195: ok 15994
195: ok 15995
195: ok 15996
195: ok 15997
195: ok 15998
195: ok 15999
195: ok 16000
195: ok 16001
195: ok 16002
195: ok 16003
195: ok 16004
195: ok 16005
195: ok 16006
195: ok 16007
195: ok 16008
195: ok 16009
195: ok 16010
195: ok 16011
195: ok 16012
195: ok 16013
195: ok 16014
195: ok 16015
195: ok 16016
195: ok 16017
195: ok 16018
195: ok 16019
195: ok 16020
195: ok 16021
195: ok 16022
195: ok 16023
195: ok 16024
195: ok 16025
195: ok 16026
195: ok 16027
195: ok 16028
195: ok 16029
195: ok 16030
195: ok 16031
195: ok 16032
195: ok 16033
195: ok 16034
195: ok 16035
195: ok 16036
195: ok 16037
195: ok 16038
195: ok 16039
195: ok 16040
195: ok 16041
195: ok 16042
195: ok 16043
195: ok 16044
195: ok 16045
195: ok 16046
195: ok 16047
195: ok 16048
195: ok 16049
195: ok 16050
195: ok 16051
195: ok 16052
195: ok 16053
195: ok 16054
195: ok 16055
195: ok 16056
195: ok 16057
195: ok 16058
195: ok 16059
195: ok 16060
195: ok 16061
195: ok 16062
195: ok 16063
195: ok 16064
195: ok 16065
195: ok 16066
195: ok 16067
195: ok 16068
195: ok 16069
195: ok 16070
195: ok 16071
195: ok 16072
195: ok 16073
195: ok 16074
195: ok 16075
195: ok 16076
195: ok 16077
195: ok 16078
195: ok 16079
195: ok 16080
195: ok 16081
195: ok 16082
195: ok 16083
195: ok 16084
195: ok 16085
195: ok 16086
195: ok 16087
195: ok 16088
195: ok 16089
195: ok 16090
195: ok 16091
195: ok 16092
195: ok 16093
195: ok 16094
195: ok 16095
195: ok 16096
195: ok 16097
195: ok 16098
195: ok 16099
195: ok 16100
195: ok 16101
195: ok 16102
195: ok 16103
195: ok 16104
195: ok 16105
195: ok 16106
195: ok 16107
195: ok 16108
195: ok 16109
195: ok 16110
195: ok 16111
195: ok 16112
195: ok 16113
195: ok 16114
195: ok 16115
195: ok 16116
195: ok 16117
195: ok 16118
195: ok 16119
195: ok 16120
195: ok 16121
195: ok 16122
195: ok 16123
195: ok 16124
195: ok 16125
195: ok 16126
195: ok 16127
195: ok 16128
195: ok 16129
195: ok 16130
195: ok 16131
195: ok 16132
195: ok 16133
195: ok 16134
195: ok 16135
195: ok 16136
195: ok 16137
195: ok 16138
195: ok 16139
195: ok 16140
195: ok 16141
195: ok 16142
195: ok 16143
195: ok 16144
195: ok 16145
195: ok 16146
195: ok 16147
195: ok 16148
195: ok 16149
195: ok 16150
195: ok 16151
195: ok 16152
195: ok 16153
195: ok 16154
195: ok 16155
195: ok 16156
195: ok 16157
195: ok 16158
195: ok 16159
195: ok 16160
195: ok 16161
195: ok 16162
195: ok 16163
195: ok 16164
195: ok 16165
195: ok 16166
195: ok 16167
195: ok 16168
195: ok 16169
195: ok 16170
195: ok 16171
195: ok 16172
195: ok 16173
195: ok 16174
195: ok 16175
195: ok 16176
195: ok 16177
195: ok 16178
195: ok 16179
195: ok 16180
195: ok 16181
195: ok 16182
195: ok 16183
195: ok 16184
195: ok 16185
195: ok 16186
195: ok 16187
195: ok 16188
195: ok 16189
195: ok 16190
195: ok 16191
195: ok 16192
195: ok 16193
195: ok 16194
195: ok 16195
195: ok 16196
195: ok 16197
195: ok 16198
195: ok 16199
195: ok 16200
195: ok 16201
195: ok 16202
195: ok 16203
195: ok 16204
195: ok 16205
195: ok 16206
195: ok 16207
195: ok 16208
195: ok 16209
195: ok 16210
195: ok 16211
195: ok 16212
195: ok 16213
195: ok 16214
195: ok 16215
195: ok 16216
195: ok 16217
195: ok 16218
195: ok 16219
195: ok 16220
195: ok 16221
195: ok 16222
195: ok 16223
195: ok 16224
195: ok 16225
195: ok 16226
195: ok 16227
195: ok 16228
195: ok 16229
195: ok 16230
195: ok 16231
195: ok 16232
195: ok 16233
195: ok 16234
195: ok 16235
195: ok 16236
195: ok 16237
195: ok 16238
195: ok 16239
195: ok 16240
195: ok 16241
195: ok 16242
195: ok 16243
195: ok 16244
195: ok 16245
195: ok 16246
195: ok 16247
195: ok 16248
195: ok 16249
195: ok 16250
195: ok 16251
195: ok 16252
195: ok 16253
195: ok 16254
195: ok 16255
195: ok 16256
195: ok 16257
195: ok 16258
195: ok 16259
195: ok 16260
195: ok 16261
195: ok 16262
195: ok 16263
195: ok 16264
195: ok 16265
195: ok 16266
195: ok 16267
195: ok 16268
195: ok 16269
195: ok 16270
195: ok 16271
195: ok 16272
195: ok 16273
195: ok 16274
195: ok 16275
195: ok 16276
195: ok 16277
195: ok 16278
195: ok 16279
195: ok 16280
195: ok 16281
195: ok 16282
195: ok 16283
195: ok 16284
195: ok 16285
195: ok 16286
195: ok 16287
195: ok 16288
195: ok 16289
195: ok 16290
195: ok 16291
195: ok 16292
195: ok 16293
195: ok 16294
195: ok 16295
195: ok 16296
195: ok 16297
195: ok 16298
195: ok 16299
195: ok 16300
195: ok 16301
195: ok 16302
195: ok 16303
195: ok 16304
195: ok 16305
195: ok 16306
195: ok 16307
195: ok 16308
195: ok 16309
195: ok 16310
195: ok 16311
195: ok 16312
195: ok 16313
195: ok 16314
195: ok 16315
195: ok 16316
195: ok 16317
195: ok 16318
195: ok 16319
195: ok 16320
195: ok 16321
195: ok 16322
195: ok 16323
195: ok 16324
195: ok 16325
195: ok 16326
195: ok 16327
195: ok 16328
195: ok 16329
195: ok 16330
195: ok 16331
195: ok 16332
195: ok 16333
195: ok 16334
195: ok 16335
195: ok 16336
195: ok 16337
195: ok 16338
195: ok 16339
195: ok 16340
195: ok 16341
195: ok 16342
195: ok 16343
195: ok 16344
195: ok 16345
195: ok 16346
195: ok 16347
195: ok 16348
195: ok 16349
195: ok 16350
195: ok 16351
195: ok 16352
195: ok 16353
195: ok 16354
195: ok 16355
195: ok 16356
195: ok 16357
195: ok 16358
195: ok 16359
195: ok 16360
195: ok 16361
195: ok 16362
195: ok 16363
195: ok 16364
195: ok 16365
195: ok 16366
195: ok 16367
195: ok 16368
195: ok 16369
195: ok 16370
195: ok 16371
195: ok 16372
195: ok 16373
195: ok 16374
195: ok 16375
195: ok 16376
195: ok 16377
195: ok 16378
195: ok 16379
195: ok 16380
195: ok 16381
195: ok 16382
195: ok 16383
195: ok 16384
195: ok 16385
195: ok 16386
195: ok 16387
195: ok 16388
195: ok 16389
195: ok 16390
195: ok 16391
195: ok 16392
195: ok 16393
195: ok 16394
195: ok 16395
195: ok 16396
195: ok 16397
195: ok 16398
195: ok 16399
195: ok 16400
195: ok 16401
195: ok 16402
195: ok 16403
195: ok 16404
195: ok 16405
195: ok 16406
195: ok 16407
195: ok 16408
195: ok 16409
195: ok 16410
195: ok 16411
195: ok 16412
195: ok 16413
195: ok 16414
195: ok 16415
195: ok 16416
195: ok 16417
195: ok 16418
195: ok 16419
195: ok 16420
195: ok 16421
195: ok 16422
195: ok 16423
195: ok 16424
195: ok 16425
195: ok 16426
195: ok 16427
195: ok 16428
195: ok 16429
195: ok 16430
195: ok 16431
195: ok 16432
195: ok 16433
195: ok 16434
195: ok 16435
195: ok 16436
195: ok 16437
195: ok 16438
195: ok 16439
195: ok 16440
195: ok 16441
195: ok 16442
195: ok 16443
195: ok 16444
195: ok 16445
195: ok 16446
195: ok 16447
195: ok 16448
195: ok 16449
195: ok 16450
195: ok 16451
195: ok 16452
195: ok 16453
195: ok 16454
195: ok 16455
195: ok 16456
195: ok 16457
195: ok 16458
195: ok 16459
195: ok 16460
195: ok 16461
195: ok 16462
195: ok 16463
195: ok 16464
195: ok 16465
195: ok 16466
195: ok 16467
195: ok 16468
195: ok 16469
195: ok 16470
195: ok 16471
195: ok 16472
195: ok 16473
195: ok 16474
195: ok 16475
195: ok 16476
195: ok 16477
195: ok 16478
195: ok 16479
195: ok 16480
195: ok 16481
195: ok 16482
195: ok 16483
195: ok 16484
195: ok 16485
195: ok 16486
195: ok 16487
195: ok 16488
195: ok 16489
195: ok 16490
195: ok 16491
195: ok 16492
195: ok 16493
195: ok 16494
195: ok 16495
195: ok 16496
195: ok 16497
195: ok 16498
195: ok 16499
195: ok 16500
195: ok 16501
195: ok 16502
195: ok 16503
195: ok 16504
195: ok 16505
195: ok 16506
195: ok 16507
195: ok 16508
195: ok 16509
195: ok 16510
195: ok 16511
195: ok 16512
195: ok 16513
195: ok 16514
195: ok 16515
195: ok 16516
195: ok 16517
195: ok 16518
195: ok 16519
195: ok 16520
195: ok 16521
195: ok 16522
195: ok 16523
195: ok 16524
195: ok 16525
195: ok 16526
195: ok 16527
195: ok 16528
195: ok 16529
195: ok 16530
195: ok 16531
195: ok 16532
195: ok 16533
195: ok 16534
195: ok 16535
195: ok 16536
195: ok 16537
195: ok 16538
195: ok 16539
195: ok 16540
195: ok 16541
195: ok 16542
195: ok 16543
195: ok 16544
195: ok 16545
195: ok 16546
195: ok 16547
195: ok 16548
195: ok 16549
195: ok 16550
195: ok 16551
195: ok 16552
195: ok 16553
195: ok 16554
195: ok 16555
195: ok 16556
195: ok 16557
195: ok 16558
195: ok 16559
195: ok 16560
195: ok 16561
195: ok 16562
195: ok 16563
195: ok 16564
195: ok 16565
195: ok 16566
195: ok 16567
195: ok 16568
195: ok 16569
195: ok 16570
195: ok 16571
195: ok 16572
195: ok 16573
195: ok 16574
195: ok 16575
195: ok 16576
195: ok 16577
195: ok 16578
195: ok 16579
195: ok 16580
195: ok 16581
195: ok 16582
195: ok 16583
195: ok 16584
195: ok 16585
195: ok 16586
195: ok 16587
195: ok 16588
195: ok 16589
195: ok 16590
195: ok 16591
195: ok 16592
195: ok 16593
195: ok 16594
195: ok 16595
195: ok 16596
195: ok 16597
195: ok 16598
195: ok 16599
195: ok 16600
195: ok 16601
195: ok 16602
195: ok 16603
195: ok 16604
195: ok 16605
195: ok 16606
195: ok 16607
195: ok 16608
195: ok 16609
195: ok 16610
195: ok 16611
195: ok 16612
195: ok 16613
195: ok 16614
195: ok 16615
195: ok 16616
195: ok 16617
195: ok 16618
195: ok 16619
195: ok 16620
195: ok 16621
195: ok 16622
195: ok 16623
195: ok 16624
195: ok 16625
195: ok 16626
195: ok 16627
195: ok 16628
195: ok 16629
195: ok 16630
195: ok 16631
195: ok 16632
195: ok 16633
195: ok 16634
195: ok 16635
195: ok 16636
195: ok 16637
195: ok 16638
195: ok 16639
195: ok 16640
195: ok 16641
195: ok 16642
195: ok 16643
195: ok 16644
195: ok 16645
195: ok 16646
195: ok 16647
195: ok 16648
195: ok 16649
195: ok 16650
195: ok 16651
195: ok 16652
195: ok 16653
195: ok 16654
195: ok 16655
195: ok 16656
195: ok 16657
195: ok 16658
195: ok 16659
195: ok 16660
195: ok 16661
195: ok 16662
195: ok 16663
195: ok 16664
195: ok 16665
195: ok 16666
195: ok 16667
195: ok 16668
195: ok 16669
195: ok 16670
195: ok 16671
195: ok 16672
195: ok 16673
195: ok 16674
195: ok 16675
195: ok 16676
195: ok 16677
195: ok 16678
195: ok 16679
195: ok 16680
195: ok 16681
195: ok 16682
195: ok 16683
195: ok 16684
195: ok 16685
195: ok 16686
195: ok 16687
195: ok 16688
195: ok 16689
195: ok 16690
195: ok 16691
195: ok 16692
195: ok 16693
195: ok 16694
195: ok 16695
195: ok 16696
195: ok 16697
195: ok 16698
195: ok 16699
195: ok 16700
195: ok 16701
195: ok 16702
195: ok 16703
195: ok 16704
195: ok 16705
195: ok 16706
195: ok 16707
195: ok 16708
195: ok 16709
195: ok 16710
195: ok 16711
195: ok 16712
195: ok 16713
195: ok 16714
195: ok 16715
195: ok 16716
195: ok 16717
195: ok 16718
195: ok 16719
195: ok 16720
195: ok 16721
195: ok 16722
195: ok 16723
195: ok 16724
195: ok 16725
195: ok 16726
195: ok 16727
195: ok 16728
195: ok 16729
195: ok 16730
195: ok 16731
195: ok 16732
195: ok 16733
195: ok 16734
195: ok 16735
195: ok 16736
195: ok 16737
195: ok 16738
195: ok 16739
195: ok 16740
195: ok 16741
195: ok 16742
195: ok 16743
195: ok 16744
195: ok 16745
195: ok 16746
195: ok 16747
195: ok 16748
195: ok 16749
195: ok 16750
195: ok 16751
195: ok 16752
195: ok 16753
195: ok 16754
195: ok 16755
195: ok 16756
195: ok 16757
195: ok 16758
195: ok 16759
195: ok 16760
195: ok 16761
195: ok 16762
195: ok 16763
195: ok 16764
195: ok 16765
195: ok 16766
195: ok 16767
195: ok 16768
195: ok 16769
195: ok 16770
195: ok 16771
195: ok 16772
195: ok 16773
195: ok 16774
195: ok 16775
195: ok 16776
195: ok 16777
195: ok 16778
195: ok 16779
195: ok 16780
195: ok 16781
195: ok 16782
195: ok 16783
195: ok 16784
195: ok 16785
195: ok 16786
195: ok 16787
195: ok 16788
195: ok 16789
195: ok 16790
195: ok 16791
195: ok 16792
195: ok 16793
195: ok 16794
195: ok 16795
195: ok 16796
195: ok 16797
195: ok 16798
195: ok 16799
195: ok 16800
195: ok 16801
195: ok 16802
195: ok 16803
195: ok 16804
195: ok 16805
195: ok 16806
195: ok 16807
195: ok 16808
195: ok 16809
195: ok 16810
195: ok 16811
195: ok 16812
195: ok 16813
195: ok 16814
195: ok 16815
195: ok 16816
195: ok 16817
195: ok 16818
195: ok 16819
195: ok 16820
195: ok 16821
195: ok 16822
195: ok 16823
195: ok 16824
195: ok 16825
195: ok 16826
195: ok 16827
195: ok 16828
195: ok 16829
195: ok 16830
195: ok 16831
195: ok 16832
195: ok 16833
195: ok 16834
195: ok 16835
195: ok 16836
195: ok 16837
195: ok 16838
195: ok 16839
195: ok 16840
195: ok 16841
195: ok 16842
195: ok 16843
195: ok 16844
195: ok 16845
195: ok 16846
195: ok 16847
195: ok 16848
195: ok 16849
195: ok 16850
195: ok 16851
195: ok 16852
195: ok 16853
195: ok 16854
195: ok 16855
195: ok 16856
195: ok 16857
195: ok 16858
195: ok 16859
195: ok 16860
195: ok 16861
195: ok 16862
195: ok 16863
195: ok 16864
195: ok 16865
195: ok 16866
195: ok 16867
195: ok 16868
195: ok 16869
195: ok 16870
195: ok 16871
195: ok 16872
195: ok 16873
195: ok 16874
195: ok 16875
195: ok 16876
195: ok 16877
195: ok 16878
195: ok 16879
195: ok 16880
195: ok 16881
195: ok 16882
195: ok 16883
195: ok 16884
195: ok 16885
195: ok 16886
195: ok 16887
195: ok 16888
195: ok 16889
195: ok 16890
195: ok 16891
195: ok 16892
195: ok 16893
195: ok 16894
195: ok 16895
195: ok 16896
195: ok 16897
195: ok 16898
195: ok 16899
195: ok 16900
195: ok 16901
195: ok 16902
195: ok 16903
195: ok 16904
195: ok 16905
195: ok 16906
195: ok 16907
195: ok 16908
195: ok 16909
195: ok 16910
195: ok 16911
195: ok 16912
195: ok 16913
195: ok 16914
195: ok 16915
195: ok 16916
195: ok 16917
195: ok 16918
195: ok 16919
195: ok 16920
195: ok 16921
195: ok 16922
195: ok 16923
195: ok 16924
195: ok 16925
195: ok 16926
195: ok 16927
195: ok 16928
195: ok 16929
195: ok 16930
195: ok 16931
195: ok 16932
195: ok 16933
195: ok 16934
195: ok 16935
195: ok 16936
195: ok 16937
195: ok 16938
195: ok 16939
195: ok 16940
195: ok 16941
195: ok 16942
195: ok 16943
195: ok 16944
195: ok 16945
195: ok 16946
195: ok 16947
195: ok 16948
195: ok 16949
195: ok 16950
195: ok 16951
195: ok 16952
195: ok 16953
195: ok 16954
195: ok 16955
195: ok 16956
195: ok 16957
195: ok 16958
195: ok 16959
195: ok 16960
195: ok 16961
195: ok 16962
195: ok 16963
195: ok 16964
195: ok 16965
195: ok 16966
195: ok 16967
195: ok 16968
195: ok 16969
195: ok 16970
195: ok 16971
195: ok 16972
195: ok 16973
195: ok 16974
195: ok 16975
195: ok 16976
195: ok 16977
195: ok 16978
195: ok 16979
195: ok 16980
195: ok 16981
195: ok 16982
195: ok 16983
195: ok 16984
195: ok 16985
195: ok 16986
195: ok 16987
195: ok 16988
195: ok 16989
195: ok 16990
195: ok 16991
195: ok 16992
195: ok 16993
195: ok 16994
195: ok 16995
195: ok 16996
195: ok 16997
195: ok 16998
195: ok 16999
195: ok 17000
195: ok 17001
195: ok 17002
195: ok 17003
195: ok 17004
195: ok 17005
195: ok 17006
195: ok 17007
195: ok 17008
195: ok 17009
195: ok 17010
195: ok 17011
195: ok 17012
195: ok 17013
195: ok 17014
195: ok 17015
195: ok 17016
195: ok 17017
195: ok 17018
195: ok 17019
195: ok 17020
195: ok 17021
195: ok 17022
195: ok 17023
195: ok 17024
195: ok 17025
195: ok 17026
195: ok 17027
195: ok 17028
195: ok 17029
195: ok 17030
195: ok 17031
195: ok 17032
195: ok 17033
195: ok 17034
195: ok 17035
195: ok 17036
195: ok 17037
195: ok 17038
195: ok 17039
195: ok 17040
195: ok 17041
195: ok 17042
195: ok 17043
195: ok 17044
195: ok 17045
195: ok 17046
195: ok 17047
195: ok 17048
195: ok 17049
195: ok 17050
195: ok 17051
195: ok 17052
195: ok 17053
195: ok 17054
195: ok 17055
195: ok 17056
195: ok 17057
195: ok 17058
195: ok 17059
195: ok 17060
195: ok 17061
195: ok 17062
195: ok 17063
195: ok 17064
195: ok 17065
195: ok 17066
195: ok 17067
195: ok 17068
195: ok 17069
195: ok 17070
195: ok 17071
195: ok 17072
195: ok 17073
195: ok 17074
195: ok 17075
195: ok 17076
195: ok 17077
195: ok 17078
195: ok 17079
195: ok 17080
195: ok 17081
195: ok 17082
195: ok 17083
195: ok 17084
195: ok 17085
195: ok 17086
195: ok 17087
195: ok 17088
195: ok 17089
195: ok 17090
195: ok 17091
195: ok 17092
195: ok 17093
195: ok 17094
195: ok 17095
195: ok 17096
195: ok 17097
195: ok 17098
195: ok 17099
195: ok 17100
195: ok 17101
195: ok 17102
195: ok 17103
195: ok 17104
195: ok 17105
195: ok 17106
195: ok 17107
195: ok 17108
195: ok 17109
195: ok 17110
195: ok 17111
195: ok 17112
195: ok 17113
195: ok 17114
195: ok 17115
195: ok 17116
195: ok 17117
195: ok 17118
195: ok 17119
195: ok 17120
195: ok 17121
195: ok 17122
195: ok 17123
195: ok 17124
195: ok 17125
195: ok 17126
195: ok 17127
195: ok 17128
195: ok 17129
195: ok 17130
195: ok 17131
195: ok 17132
195: ok 17133
195: ok 17134
195: ok 17135
195: ok 17136
195: ok 17137
195: ok 17138
195: ok 17139
195: ok 17140
195: ok 17141
195: ok 17142
195: ok 17143
195: ok 17144
195: ok 17145
195: ok 17146
195: ok 17147
195: ok 17148
195: ok 17149
195: ok 17150
195: ok 17151
195: ok 17152
195: ok 17153
195: ok 17154
195: ok 17155
195: ok 17156
195: ok 17157
195: ok 17158
195: ok 17159
195: ok 17160
195: ok 17161
195: ok 17162
195: ok 17163
195: ok 17164
195: ok 17165
195: ok 17166
195: ok 17167
195: ok 17168
195: ok 17169
195: ok 17170
195: ok 17171
195: ok 17172
195: ok 17173
195: ok 17174
195: ok 17175
195: ok 17176
195: ok 17177
195: ok 17178
195: ok 17179
195: ok 17180
195: ok 17181
195: ok 17182
195: ok 17183
195: ok 17184
195: ok 17185
195: ok 17186
195: ok 17187
195: ok 17188
195: ok 17189
195: ok 17190
195: ok 17191
195: ok 17192
195: ok 17193
195: ok 17194
195: ok 17195
195: ok 17196
195: ok 17197
195: ok 17198
195: ok 17199
195: ok 17200
195: ok 17201
195: ok 17202
195: ok 17203
195: ok 17204
195: ok 17205
195: ok 17206
195: ok 17207
195: ok 17208
195: ok 17209
195: ok 17210
195: ok 17211
195: ok 17212
195: ok 17213
195: ok 17214
195: ok 17215
195: ok 17216
195: ok 17217
195: ok 17218
195: ok 17219
195: ok 17220
195: ok 17221
195: ok 17222
195: ok 17223
195: ok 17224
195: ok 17225
195: ok 17226
195: ok 17227
195: ok 17228
195: ok 17229
195: ok 17230
195: ok 17231
195: ok 17232
195: ok 17233
195: ok 17234
195: ok 17235
195: ok 17236
195: ok 17237
195: ok 17238
195: ok 17239
195: ok 17240
195: ok 17241
195: ok 17242
195: ok 17243
195: ok 17244
195: ok 17245
195: ok 17246
195: ok 17247
195: ok 17248
195: ok 17249
195: ok 17250
195: ok 17251
195: ok 17252
195: ok 17253
195: ok 17254
195: ok 17255
195: ok 17256
195: ok 17257
195: ok 17258
195: ok 17259
195: ok 17260
195: ok 17261
195: ok 17262
195: ok 17263
195: ok 17264
195: ok 17265
195: ok 17266
195: ok 17267
195: ok 17268
195: ok 17269
195: ok 17270
195: ok 17271
195: ok 17272
195: ok 17273
195: ok 17274
195: ok 17275
195: ok 17276
195: ok 17277
195: ok 17278
195: ok 17279
195: ok 17280
195: ok 17281
195: ok 17282
195: ok 17283
195: ok 17284
195: ok 17285
195: ok 17286
195: ok 17287
195: ok 17288
195: ok 17289
195: ok 17290
195: ok 17291
195: ok 17292
195: ok 17293
195: ok 17294
195: ok 17295
195: ok 17296
195: ok 17297
195: ok 17298
195: ok 17299
195: ok 17300
195: ok 17301
195: ok 17302
195: ok 17303
195: ok 17304
195: ok 17305
195: ok 17306
195: ok 17307
195: ok 17308
195: ok 17309
195: ok 17310
195: ok 17311
195: ok 17312
195: ok 17313
195: ok 17314
195: ok 17315
195: ok 17316
195: ok 17317
195: ok 17318
195: ok 17319
195: ok 17320
195: ok 17321
195: ok 17322
195: ok 17323
195: ok 17324
195: ok 17325
195: ok 17326
195: ok 17327
195: ok 17328
195: ok 17329
195: ok 17330
195: ok 17331
195: ok 17332
195: ok 17333
195: ok 17334
195: ok 17335
195: ok 17336
195: ok 17337
195: ok 17338
195: ok 17339
195: ok 17340
195: ok 17341
195: ok 17342
195: ok 17343
195: ok 17344
195: ok 17345
195: ok 17346
195: ok 17347
195: ok 17348
195: ok 17349
195: ok 17350
195: ok 17351
195: ok 17352
195: ok 17353
195: ok 17354
195: ok 17355
195: ok 17356
195: ok 17357
195: ok 17358
195: ok 17359
195: ok 17360
195: ok 17361
195: ok 17362
195: ok 17363
195: ok 17364
195: ok 17365
195: ok 17366
195: ok 17367
195: ok 17368
195: ok 17369
195: ok 17370
195: ok 17371
195: ok 17372
195: ok 17373
195: ok 17374
195: ok 17375
195: ok 17376
195: ok 17377
195: ok 17378
195: ok 17379
195: ok 17380
195: ok 17381
195: ok 17382
195: ok 17383
195: ok 17384
195: ok 17385
195: ok 17386
195: ok 17387
195: ok 17388
195: ok 17389
195: ok 17390
195: ok 17391
195: ok 17392
195: ok 17393
195: ok 17394
195: ok 17395
195: ok 17396
195: ok 17397
195: ok 17398
195: ok 17399
195: ok 17400
195: ok 17401
195: ok 17402
195: ok 17403
195: ok 17404
195: ok 17405
195: ok 17406
195: ok 17407
195: ok 17408
195: ok 17409
195: ok 17410
195: ok 17411
195: ok 17412
195: ok 17413
195: ok 17414
195: ok 17415
195: ok 17416
195: ok 17417
195: ok 17418
195: ok 17419
195: ok 17420
195: ok 17421
195: ok 17422
195: ok 17423
195: ok 17424
195: ok 17425
195: ok 17426
195: ok 17427
195: ok 17428
195: ok 17429
195: ok 17430
195: ok 17431
195: ok 17432
195: ok 17433
195: ok 17434
195: ok 17435
195: ok 17436
195: ok 17437
195: ok 17438
195: ok 17439
195: ok 17440
195: ok 17441
195: ok 17442
195: ok 17443
195: ok 17444
195: ok 17445
195: ok 17446
195: ok 17447
195: ok 17448
195: ok 17449
195: ok 17450
195: ok 17451
195: ok 17452
195: ok 17453
195: ok 17454
195: ok 17455
195: ok 17456
195: ok 17457
195: ok 17458
195: ok 17459
195: ok 17460
195: ok 17461
195: ok 17462
195: ok 17463
195: ok 17464
195: ok 17465
195: ok 17466
195: ok 17467
195: ok 17468
195: ok 17469
195: ok 17470
195: ok 17471
195: ok 17472
195: ok 17473
195: ok 17474
195: ok 17475
195: ok 17476
195: ok 17477
195: ok 17478
195: ok 17479
195: ok 17480
195: ok 17481
195: ok 17482
195: ok 17483
195: ok 17484
195: ok 17485
195: ok 17486
195: ok 17487
195: ok 17488
195: ok 17489
195: ok 17490
195: ok 17491
195: ok 17492
195: ok 17493
195: ok 17494
195: ok 17495
195: ok 17496
195: ok 17497
195: ok 17498
195: ok 17499
195: ok 17500
195: ok 17501
195: ok 17502
195: ok 17503
195: ok 17504
195: ok 17505
195: ok 17506
195: ok 17507
195: ok 17508
195: ok 17509
195: ok 17510
195: ok 17511
195: ok 17512
195: ok 17513
195: ok 17514
195: ok 17515
195: ok 17516
195: ok 17517
195: ok 17518
195: ok 17519
195: ok 17520
195: ok 17521
195: ok 17522
195: ok 17523
195: ok 17524
195: ok 17525
195: ok 17526
195: ok 17527
195: ok 17528
195: ok 17529
195: ok 17530
195: ok 17531
195: ok 17532
195: ok 17533
195: ok 17534
195: ok 17535
195: ok 17536
195: ok 17537
195: ok 17538
195: ok 17539
195: ok 17540
195: ok 17541
195: ok 17542
195: ok 17543
195: ok 17544
195: ok 17545
195: ok 17546
195: ok 17547
195: ok 17548
195: ok 17549
195: ok 17550
195: ok 17551
195: ok 17552
195: ok 17553
195: ok 17554
195: ok 17555
195: ok 17556
195: ok 17557
195: ok 17558
195: ok 17559
195: ok 17560
195: ok 17561
195: ok 17562
195: ok 17563
195: ok 17564
195: ok 17565
195: ok 17566
195: ok 17567
195: ok 17568
195: ok 17569
195: ok 17570
195: ok 17571
195: ok 17572
195: ok 17573
195: ok 17574
195: ok 17575
195: ok 17576
195: ok 17577
195: ok 17578
195: ok 17579
195: ok 17580
195: ok 17581
195: ok 17582
195: ok 17583
195: ok 17584
195: ok 17585
195: ok 17586
195: ok 17587
195: ok 17588
195: ok 17589
195: ok 17590
195: ok 17591
195: ok 17592
195: ok 17593
195: ok 17594
195: ok 17595
195: ok 17596
195: ok 17597
195: ok 17598
195: ok 17599
195: ok 17600
195: ok 17601
195: ok 17602
195: ok 17603
195: ok 17604
195: ok 17605
195: ok 17606
195: ok 17607
195: ok 17608
195: ok 17609
195: ok 17610
195: ok 17611
195: ok 17612
195: ok 17613
195: ok 17614
195: ok 17615
195: ok 17616
195: ok 17617
195: ok 17618
195: ok 17619
195: ok 17620
195: ok 17621
195: ok 17622
195: ok 17623
195: ok 17624
195: ok 17625
195: ok 17626
195: ok 17627
195: ok 17628
195: ok 17629
195: ok 17630
195: ok 17631
195: ok 17632
195: ok 17633
195: ok 17634
195: ok 17635
195: ok 17636
195: ok 17637
195: ok 17638
195: ok 17639
195: ok 17640
195: ok 17641
195: ok 17642
195: ok 17643
195: ok 17644
195: ok 17645
195: ok 17646
195: ok 17647
195: ok 17648
195: ok 17649
195: ok 17650
195: ok 17651
195: ok 17652
195: ok 17653
195: ok 17654
195: ok 17655
195: ok 17656
195: ok 17657
195: ok 17658
195: ok 17659
195: ok 17660
195: ok 17661
195: ok 17662
195: ok 17663
195: ok 17664
195: ok 17665
195: ok 17666
195: ok 17667
195: ok 17668
195: ok 17669
195: ok 17670
195: ok 17671
195: ok 17672
195: ok 17673
195: ok 17674
195: ok 17675
195: ok 17676
195: ok 17677
195: ok 17678
195: ok 17679
195: ok 17680
195: ok 17681
195: ok 17682
195: ok 17683
195: ok 17684
195: ok 17685
195: ok 17686
195: ok 17687
195: ok 17688
195: ok 17689
195: ok 17690
195: ok 17691
195: ok 17692
195: ok 17693
195: ok 17694
195: ok 17695
195: ok 17696
195: ok 17697
195: ok 17698
195: ok 17699
195: ok 17700
195: ok 17701
195: ok 17702
195: ok 17703
195: ok 17704
195: ok 17705
195: ok 17706
195: ok 17707
195: ok 17708
195: ok 17709
195: ok 17710
195: ok 17711
195: ok 17712
195: ok 17713
195: ok 17714
195: ok 17715
195: ok 17716
195: ok 17717
195: ok 17718
195: ok 17719
195: ok 17720
195: ok 17721
195: ok 17722
195: ok 17723
195: ok 17724
195: ok 17725
195: ok 17726
195: ok 17727
195: ok 17728
195: ok 17729
195: ok 17730
195: ok 17731
195: ok 17732
195: ok 17733
195: ok 17734
195: ok 17735
195: ok 17736
195: ok 17737
195: ok 17738
195: ok 17739
195: ok 17740
195: ok 17741
195: ok 17742
195: ok 17743
195: ok 17744
195: ok 17745
195: ok 17746
195: ok 17747
195: ok 17748
195: ok 17749
195: ok 17750
195: ok 17751
195: ok 17752
195: ok 17753
195: ok 17754
195: ok 17755
195: ok 17756
195: ok 17757
195: ok 17758
195: ok 17759
195: ok 17760
195: ok 17761
195: ok 17762
195: ok 17763
195: ok 17764
195: ok 17765
195: ok 17766
195: ok 17767
195: ok 17768
195: ok 17769
195: ok 17770
195: ok 17771
195: ok 17772
195: ok 17773
195: ok 17774
195: ok 17775
195: ok 17776
195: ok 17777
195: ok 17778
195: ok 17779
195: ok 17780
195: ok 17781
195: ok 17782
195: ok 17783
195: ok 17784
195: ok 17785
195: ok 17786
195: ok 17787
195: ok 17788
195: ok 17789
195: ok 17790
195: ok 17791
195: ok 17792
195: ok 17793
195: ok 17794
195: ok 17795
195: ok 17796
195: ok 17797
195: ok 17798
195: ok 17799
195: ok 17800
195: ok 17801
195: ok 17802
195: ok 17803
195: ok 17804
195: ok 17805
195: ok 17806
195: ok 17807
195: ok 17808
195: ok 17809
195: ok 17810
195: ok 17811
195: ok 17812
195: ok 17813
195: ok 17814
195: ok 17815
195: ok 17816
195: ok 17817
195: ok 17818
195: ok 17819
195: ok 17820
195: ok 17821
195: ok 17822
195: ok 17823
195: ok 17824
195: ok 17825
195: ok 17826
195: ok 17827
195: ok 17828
195: ok 17829
195: ok 17830
195: ok 17831
195: ok 17832
195: ok 17833
195: ok 17834
195: ok 17835
195: ok 17836
195: ok 17837
195: ok 17838
195: ok 17839
195: ok 17840
195: ok 17841
195: ok 17842
195: ok 17843
195: ok 17844
195: ok 17845
195: ok 17846
195: ok 17847
195: ok 17848
195: ok 17849
195: ok 17850
195: ok 17851
195: ok 17852
195: ok 17853
195: ok 17854
195: ok 17855
195: ok 17856
195: ok 17857
195: ok 17858
195: ok 17859
195: ok 17860
195: ok 17861
195: ok 17862
195: ok 17863
195: ok 17864
195: ok 17865
195: ok 17866
195: ok 17867
195: ok 17868
195: ok 17869
195: ok 17870
195: ok 17871
195: ok 17872
195: ok 17873
195: ok 17874
195: ok 17875
195: ok 17876
195: ok 17877
195: ok 17878
195: ok 17879
195: ok 17880
195: ok 17881
195: ok 17882
195: ok 17883
195: ok 17884
195: ok 17885
195: ok 17886
195: ok 17887
195: ok 17888
195: ok 17889
195: ok 17890
195: ok 17891
195: ok 17892
195: ok 17893
195: ok 17894
195: ok 17895
195: ok 17896
195: ok 17897
195: ok 17898
195: ok 17899
195: ok 17900
195: ok 17901
195: ok 17902
195: ok 17903
195: ok 17904
195: ok 17905
195: ok 17906
195: ok 17907
195: ok 17908
195: ok 17909
195: ok 17910
195: ok 17911
195: ok 17912
195: ok 17913
195: ok 17914
195: ok 17915
195: ok 17916
195: ok 17917
195: ok 17918
195: ok 17919
195: ok 17920
195: ok 17921
195: ok 17922
195: ok 17923
195: ok 17924
195: ok 17925
195: ok 17926
195: ok 17927
195: ok 17928
195: ok 17929
195: ok 17930
195: ok 17931
195: ok 17932
195: ok 17933
195: ok 17934
195: ok 17935
195: ok 17936
195: ok 17937
195: ok 17938
195: ok 17939
195: ok 17940
195: ok 17941
195: ok 17942
195: ok 17943
195: ok 17944
195: ok 17945
195: ok 17946
195: ok 17947
195: ok 17948
195: ok 17949
195: ok 17950
195: ok 17951
195: ok 17952
195: ok 17953
195: ok 17954
195: ok 17955
195: ok 17956
195: ok 17957
195: ok 17958
195: ok 17959
195: ok 17960
195: ok 17961
195: ok 17962
195: ok 17963
195: ok 17964
195: ok 17965
195: ok 17966
195: ok 17967
195: ok 17968
195: ok 17969
195: ok 17970
195: ok 17971
195: ok 17972
195: ok 17973
195: ok 17974
195: ok 17975
195: ok 17976
195: ok 17977
195: ok 17978
195: ok 17979
195: ok 17980
195: ok 17981
195: ok 17982
195: ok 17983
195: ok 17984
195: ok 17985
195: ok 17986
195: ok 17987
195: ok 17988
195: ok 17989
195: ok 17990
195: ok 17991
195: ok 17992
195: ok 17993
195: ok 17994
195: ok 17995
195: ok 17996
195: ok 17997
195: ok 17998
195: ok 17999
195: ok 18000
195: ok 18001
195: ok 18002
195: ok 18003
195: ok 18004
195: ok 18005
195: ok 18006
195: ok 18007
195: ok 18008
195: ok 18009
195: ok 18010
195: ok 18011
195: ok 18012
195: ok 18013
195: ok 18014
195: ok 18015
195: ok 18016
195: ok 18017
195: ok 18018
195: ok 18019
195: ok 18020
195: ok 18021
195: ok 18022
195: ok 18023
195: ok 18024
195: ok 18025
195: ok 18026
195: ok 18027
195: ok 18028
195: ok 18029
195: ok 18030
195: ok 18031
195: ok 18032
195: ok 18033
195: ok 18034
195: ok 18035
195: ok 18036
195: ok 18037
195: ok 18038
195: ok 18039
195: ok 18040
195: ok 18041
195: ok 18042
195: ok 18043
195: ok 18044
195: ok 18045
195: ok 18046
195: ok 18047
195: ok 18048
195: ok 18049
195: ok 18050
195: ok 18051
195: ok 18052
195: ok 18053
195: ok 18054
195: ok 18055
195: ok 18056
195: ok 18057
195: ok 18058
195: ok 18059
195: ok 18060
195: ok 18061
195: ok 18062
195: ok 18063
195: ok 18064
195: ok 18065
195: ok 18066
195: ok 18067
195: ok 18068
195: ok 18069
195: ok 18070
195: ok 18071
195: ok 18072
195: ok 18073
195: ok 18074
195: ok 18075
195: ok 18076
195: ok 18077
195: ok 18078
195: ok 18079
195: ok 18080
195: ok 18081
195: ok 18082
195: ok 18083
195: ok 18084
195: ok 18085
195: ok 18086
195: ok 18087
195: ok 18088
195: ok 18089
195: ok 18090
195: ok 18091
195: ok 18092
195: ok 18093
195: ok 18094
195: ok 18095
195: ok 18096
195: ok 18097
195: ok 18098
195: ok 18099
195: ok 18100
195: ok 18101
195: ok 18102
195: ok 18103
195: ok 18104
195: ok 18105
195: ok 18106
195: ok 18107
195: ok 18108
195: ok 18109
195: ok 18110
195: ok 18111
195: ok 18112
195: ok 18113
195: ok 18114
195: ok 18115
195: ok 18116
195: ok 18117
195: ok 18118
195: ok 18119
195: ok 18120
195: ok 18121
195: ok 18122
195: ok 18123
195: ok 18124
195: ok 18125
195: ok 18126
195: ok 18127
195: ok 18128
195: ok 18129
195: ok 18130
195: ok 18131
195: ok 18132
195: ok 18133
195: ok 18134
195: ok 18135
195: ok 18136
195: ok 18137
195: ok 18138
195: ok 18139
195: ok 18140
195: ok 18141
195: ok 18142
195: ok 18143
195: ok 18144
195: ok 18145
195: ok 18146
195: ok 18147
195: ok 18148
195: ok 18149
195: ok 18150
195: ok 18151
195: ok 18152
195: ok 18153
195: ok 18154
195: ok 18155
195: ok 18156
195: ok 18157
195: ok 18158
195: ok 18159
195: ok 18160
195: ok 18161
195: ok 18162
195: ok 18163
195: ok 18164
195: ok 18165
195: ok 18166
195: ok 18167
195: ok 18168
195: ok 18169
195: ok 18170
195: ok 18171
195: ok 18172
195: ok 18173
195: ok 18174
195: ok 18175
195: ok 18176
195: ok 18177
195: ok 18178
195: ok 18179
195: ok 18180
195: ok 18181
195: ok 18182
195: ok 18183
195: ok 18184
195: ok 18185
195: ok 18186
195: ok 18187
195: ok 18188
195: ok 18189
195: ok 18190
195: ok 18191
195: ok 18192
195: ok 18193
195: ok 18194
195: ok 18195
195: ok 18196
195: ok 18197
195: ok 18198
195: ok 18199
195: ok 18200
195: ok 18201
195: ok 18202
195: ok 18203
195: ok 18204
195: ok 18205
195: ok 18206
195: ok 18207
195: ok 18208
195: ok 18209
195: ok 18210
195: ok 18211
195: ok 18212
195: ok 18213
195: ok 18214
195: ok 18215
195: ok 18216
195: ok 18217
195: ok 18218
195: ok 18219
195: ok 18220
195: ok 18221
195: ok 18222
195: ok 18223
195: ok 18224
195: ok 18225
195: ok 18226
195: ok 18227
195: ok 18228
195: ok 18229
195: ok 18230
195: ok 18231
195: ok 18232
195: ok 18233
195: ok 18234
195: ok 18235
195: ok 18236
195: ok 18237
195: ok 18238
195: ok 18239
195: ok 18240
195: ok 18241
195: ok 18242
195: ok 18243
195: ok 18244
195: ok 18245
195: ok 18246
195: ok 18247
195: ok 18248
195: ok 18249
195: ok 18250
195: ok 18251
195: ok 18252
195: ok 18253
195: ok 18254
195: ok 18255
195: ok 18256
195: ok 18257
195: ok 18258
195: ok 18259
195: ok 18260
195: ok 18261
195: ok 18262
195: ok 18263
195: ok 18264
195: ok 18265
195: ok 18266
195: ok 18267
195: ok 18268
195: ok 18269
195: ok 18270
195: ok 18271
195: ok 18272
195: ok 18273
195: ok 18274
195: ok 18275
195: ok 18276
195: ok 18277
195: ok 18278
195: ok 18279
195: ok 18280
195: ok 18281
195: ok 18282
195: ok 18283
195: ok 18284
195: ok 18285
195: ok 18286
195: ok 18287
195: ok 18288
195: ok 18289
195: ok 18290
195: ok 18291
195: ok 18292
195: ok 18293
195: ok 18294
195: ok 18295
195: ok 18296
195: ok 18297
195: ok 18298
195: ok 18299
195: ok 18300
195: ok 18301
195: ok 18302
195: ok 18303
195: ok 18304
195: ok 18305
195: ok 18306
195: ok 18307
195: ok 18308
195: ok 18309
195: ok 18310
195: ok 18311
195: ok 18312
195: ok 18313
195: ok 18314
195: ok 18315
195: ok 18316
195: ok 18317
195: ok 18318
195: ok 18319
195: ok 18320
195: ok 18321
195: ok 18322
195: ok 18323
195: ok 18324
195: ok 18325
195: ok 18326
195: ok 18327
195: ok 18328
195: ok 18329
195: ok 18330
195: ok 18331
195: ok 18332
195: ok 18333
195: ok 18334
195: ok 18335
195: ok 18336
195: ok 18337
195: ok 18338
195: ok 18339
195: ok 18340
195: ok 18341
195: ok 18342
195: ok 18343
195: ok 18344
195: ok 18345
195: ok 18346
195: ok 18347
195: ok 18348
195: ok 18349
195: ok 18350
195: ok 18351
195: ok 18352
195: ok 18353
195: ok 18354
195: ok 18355
195: ok 18356
195: ok 18357
195: ok 18358
195: ok 18359
195: ok 18360
195: ok 18361
195: ok 18362
195: ok 18363
195: ok 18364
195: ok 18365
195: ok 18366
195: ok 18367
195: ok 18368
195: ok 18369
195: ok 18370
195: ok 18371
195: ok 18372
195: ok 18373
195: ok 18374
195: ok 18375
195: ok 18376
195: ok 18377
195: ok 18378
195: ok 18379
195: ok 18380
195: ok 18381
195: ok 18382
195: ok 18383
195: ok 18384
195: ok 18385
195: ok 18386
195: ok 18387
195: ok 18388
195: ok 18389
195: ok 18390
195: ok 18391
195: ok 18392
195: ok 18393
195: ok 18394
195: ok 18395
195: ok 18396
195: ok 18397
195: ok 18398
195: ok 18399
195: ok 18400
195: ok 18401
195: ok 18402
195: ok 18403
195: ok 18404
195: ok 18405
195: ok 18406
195: ok 18407
195: ok 18408
195: ok 18409
195: ok 18410
195: ok 18411
195: ok 18412
195: ok 18413
195: ok 18414
195: ok 18415
195: ok 18416
195: ok 18417
195: ok 18418
195: ok 18419
195: ok 18420
195: ok 18421
195: ok 18422
195: ok 18423
195: ok 18424
195: ok 18425
195: ok 18426
195: ok 18427
195: ok 18428
195: ok 18429
195: ok 18430
195: ok 18431
195: ok 18432
195: ok 18433
195: ok 18434
195: ok 18435
195: ok 18436
195: ok 18437
195: ok 18438
195: ok 18439
195: ok 18440
195: ok 18441
195: ok 18442
195: ok 18443
195: ok 18444
195: ok 18445
195: ok 18446
195: ok 18447
195: ok 18448
195: ok 18449
195: ok 18450
195: ok 18451
195: ok 18452
195: ok 18453
195: ok 18454
195: ok 18455
195: ok 18456
195: ok 18457
195: ok 18458
195: ok 18459
195: ok 18460
195: ok 18461
195: ok 18462
195: ok 18463
195: ok 18464
195: ok 18465
195: ok 18466
195: ok 18467
195: ok 18468
195: ok 18469
195: ok 18470
195: ok 18471
195: ok 18472
195: ok 18473
195: ok 18474
195: ok 18475
195: ok 18476
195: ok 18477
195: ok 18478
195: ok 18479
195: ok 18480
195: ok 18481
195: ok 18482
195: ok 18483
195: ok 18484
195: ok 18485
195: ok 18486
195: ok 18487
195: ok 18488
195: ok 18489
195: ok 18490
195: ok 18491
195: ok 18492
195: ok 18493
195: ok 18494
195: ok 18495
195: ok 18496
195: ok 18497
195: ok 18498
195: ok 18499
195: ok 18500
195: ok 18501
195: ok 18502
195: ok 18503
195: ok 18504
195: ok 18505
195: ok 18506
195: ok 18507
195: ok 18508
195: ok 18509
195: ok 18510
195: ok 18511
195: ok 18512
195: ok 18513
195: ok 18514
195: ok 18515
195: ok 18516
195: ok 18517
195: ok 18518
195: ok 18519
195: ok 18520
195: ok 18521
195: ok 18522
195: ok 18523
195: ok 18524
195: ok 18525
195: ok 18526
195: ok 18527
195: ok 18528
195: ok 18529
195: ok 18530
195: ok 18531
195: ok 18532
195: ok 18533
195: ok 18534
195: ok 18535
195: ok 18536
195: ok 18537
195: ok 18538
195: ok 18539
195: ok 18540
195: ok 18541
195: ok 18542
195: ok 18543
195: ok 18544
195: ok 18545
195: ok 18546
195: ok 18547
195: ok 18548
195: ok 18549
195: ok 18550
195: ok 18551
195: ok 18552
195: ok 18553
195: ok 18554
195: ok 18555
195: ok 18556
195: ok 18557
195: ok 18558
195: ok 18559
195: ok 18560
195: ok 18561
195: ok 18562
195: ok 18563
195: ok 18564
195: ok 18565
195: ok 18566
195: ok 18567
195: ok 18568
195: ok 18569
195: ok 18570
195: ok 18571
195: ok 18572
195: ok 18573
195: ok 18574
195: ok 18575
195: ok 18576
195: ok 18577
195: ok 18578
195: ok 18579
195: ok 18580
195: ok 18581
195: ok 18582
195: ok 18583
195: ok 18584
195: ok 18585
195: ok 18586
195: ok 18587
195: ok 18588
195: ok 18589
195: ok 18590
195: ok 18591
195: ok 18592
195: ok 18593
195: ok 18594
195: ok 18595
195: ok 18596
195: ok 18597
195: ok 18598
195: ok 18599
195: ok 18600
195: ok 18601
195: ok 18602
195: ok 18603
195: ok 18604
195: ok 18605
195: ok 18606
195: ok 18607
195: ok 18608
195: ok 18609
195: ok 18610
195: ok 18611
195: ok 18612
195: ok 18613
195: ok 18614
195: ok 18615
195: ok 18616
195: ok 18617
195: ok 18618
195: ok 18619
195: ok 18620
195: ok 18621
195: ok 18622
195: ok 18623
195: ok 18624
195: ok 18625
195: ok 18626
195: ok 18627
195: ok 18628
195: ok 18629
195: ok 18630
195: ok 18631
195: ok 18632
195: ok 18633
195: ok 18634
195: ok 18635
195: ok 18636
195: ok 18637
195: ok 18638
195: ok 18639
195: ok 18640
195: ok 18641
195: ok 18642
195: ok 18643
195: ok 18644
195: ok 18645
195: ok 18646
195: ok 18647
195: ok 18648
195: ok 18649
195: ok 18650
195: ok 18651
195: ok 18652
195: ok 18653
195: ok 18654
195: ok 18655
195: ok 18656
195: ok 18657
195: ok 18658
195: ok 18659
195: ok 18660
195: ok 18661
195: ok 18662
195: ok 18663
195: ok 18664
195: ok 18665
195: ok 18666
195: ok 18667
195: ok 18668
195: ok 18669
195: ok 18670
195: ok 18671
195: ok 18672
195: ok 18673
195: ok 18674
195: ok 18675
195: ok 18676
195: ok 18677
195: ok 18678
195: ok 18679
195: ok 18680
195: ok 18681
195: ok 18682
195: ok 18683
195: ok 18684
195: ok 18685
195: ok 18686
195: ok 18687
195: ok 18688
195: ok 18689
195: ok 18690
195: ok 18691
195: ok 18692
195: ok 18693
195: ok 18694
195: ok 18695
195: ok 18696
195: ok 18697
195: ok 18698
195: ok 18699
195: ok 18700
195: ok 18701
195: ok 18702
195: ok 18703
195: ok 18704
195: ok 18705
195: ok 18706
195: ok 18707
195: ok 18708
195: ok 18709
195: ok 18710
195: ok 18711
195: ok 18712
195: ok 18713
195: ok 18714
195: ok 18715
195: ok 18716
195: ok 18717
195: ok 18718
195: ok 18719
195: ok 18720
195: ok 18721
195: ok 18722
195: ok 18723
195: ok 18724
195: ok 18725
195: ok 18726
195: ok 18727
195: ok 18728
195: ok 18729
195: ok 18730
195: ok 18731
195: ok 18732
195: ok 18733
195: ok 18734
195: ok 18735
195: ok 18736
195: ok 18737
195: ok 18738
195: ok 18739
195: ok 18740
195: ok 18741
195: ok 18742
195: ok 18743
195: ok 18744
195: ok 18745
195: ok 18746
195: ok 18747
195: ok 18748
195: ok 18749
195: ok 18750
195: ok 18751
195: ok 18752
195: ok 18753
195: ok 18754
195: ok 18755
195: ok 18756
195: ok 18757
195: ok 18758
195: ok 18759
195: ok 18760
195: ok 18761
195: ok 18762
195: ok 18763
195: ok 18764
195: ok 18765
195: ok 18766
195: ok 18767
195: ok 18768
195: ok 18769
195: ok 18770
195: ok 18771
195: ok 18772
195: ok 18773
195: ok 18774
195: ok 18775
195: ok 18776
195: ok 18777
195: ok 18778
195: ok 18779
195: ok 18780
195: ok 18781
195: ok 18782
195: ok 18783
195: ok 18784
195: ok 18785
195: ok 18786
195: ok 18787
195: ok 18788
195: ok 18789
195: ok 18790
195: ok 18791
195: ok 18792
195: ok 18793
195: ok 18794
195: ok 18795
195: ok 18796
195: ok 18797
195: ok 18798
195: ok 18799
195: ok 18800
195: ok 18801
195: ok 18802
195: ok 18803
195: ok 18804
195: ok 18805
195: ok 18806
195: ok 18807
195: ok 18808
195: ok 18809
195: ok 18810
195: ok 18811
195: ok 18812
195: ok 18813
195: ok 18814
195: ok 18815
195: ok 18816
195: ok 18817
195: ok 18818
195: ok 18819
195: ok 18820
195: ok 18821
195: ok 18822
195: ok 18823
195: ok 18824
195: ok 18825
195: ok 18826
195: ok 18827
195: ok 18828
195: ok 18829
195: ok 18830
195: ok 18831
195: ok 18832
195: ok 18833
195: ok 18834
195: ok 18835
195: ok 18836
195: ok 18837
195: ok 18838
195: ok 18839
195: ok 18840
195: ok 18841
195: ok 18842
195: ok 18843
195: ok 18844
195: ok 18845
195: ok 18846
195: ok 18847
195: ok 18848
195: ok 18849
195: ok 18850
195: ok 18851
195: ok 18852
195: ok 18853
195: ok 18854
195: ok 18855
195: ok 18856
195: ok 18857
195: ok 18858
195: ok 18859
195: ok 18860
195: ok 18861
195: ok 18862
195: ok 18863
195: ok 18864
195: ok 18865
195: ok 18866
195: ok 18867
195: ok 18868
195: ok 18869
195: ok 18870
195: ok 18871
195: ok 18872
195: ok 18873
195: ok 18874
195: ok 18875
195: ok 18876
195: ok 18877
195: ok 18878
195: ok 18879
195: ok 18880
195: ok 18881
195: ok 18882
195: ok 18883
195: ok 18884
195: ok 18885
195: ok 18886
195: ok 18887
195: ok 18888
195: ok 18889
195: ok 18890
195: ok 18891
195: ok 18892
195: ok 18893
195: ok 18894
195: ok 18895
195: ok 18896
195: ok 18897
195: ok 18898
195: ok 18899
195: ok 18900
195: ok 18901
195: ok 18902
195: ok 18903
195: ok 18904
195: ok 18905
195: ok 18906
195: ok 18907
195: ok 18908
195: ok 18909
195: ok 18910
195: ok 18911
195: ok 18912
195: ok 18913
195: ok 18914
195: ok 18915
195: ok 18916
195: ok 18917
195: ok 18918
195: ok 18919
195: ok 18920
195: ok 18921
195: ok 18922
195: ok 18923
195: ok 18924
195: ok 18925
195: ok 18926
195: ok 18927
195: ok 18928
195: ok 18929
195: ok 18930
195: ok 18931
195: ok 18932
195: ok 18933
195: ok 18934
195: ok 18935
195: ok 18936
195: ok 18937
195: ok 18938
195: ok 18939
195: ok 18940
195: ok 18941
195: ok 18942
195: ok 18943
195: ok 18944
195: ok 18945
195: ok 18946
195: ok 18947
195: ok 18948
195: ok 18949
195: ok 18950
195: ok 18951
195: ok 18952
195: ok 18953
195: ok 18954
195: ok 18955
195: ok 18956
195: ok 18957
195: ok 18958
195: ok 18959
195: ok 18960
195: ok 18961
195: ok 18962
195: ok 18963
195: ok 18964
195: ok 18965
195: ok 18966
195: ok 18967
195: ok 18968
195: ok 18969
195: ok 18970
195: ok 18971
195: ok 18972
195: ok 18973
195: ok 18974
195: ok 18975
195: ok 18976
195: ok 18977
195: ok 18978
195: ok 18979
195: ok 18980
195: ok 18981
195: ok 18982
195: ok 18983
195: ok 18984
195: ok 18985
195: ok 18986
195: ok 18987
195: ok 18988
195: ok 18989
195: ok 18990
195: ok 18991
195: ok 18992
195: ok 18993
195: ok 18994
195: ok 18995
195: ok 18996
195: ok 18997
195: ok 18998
195: ok 18999
195: ok 19000
195: ok 19001
195: ok 19002
195: ok 19003
195: ok 19004
195: ok 19005
195: ok 19006
195: ok 19007
195: ok 19008
195: ok 19009
195: ok 19010
195: ok 19011
195: ok 19012
195: ok 19013
195: ok 19014
195: ok 19015
195: ok 19016
195: ok 19017
195: ok 19018
195: ok 19019
195: ok 19020
195: ok 19021
195: ok 19022
195: ok 19023
195: ok 19024
195: ok 19025
195: ok 19026
195: ok 19027
195: ok 19028
195: ok 19029
195: ok 19030
195: ok 19031
195: ok 19032
195: ok 19033
195: ok 19034
195: ok 19035
195: ok 19036
195: ok 19037
195: ok 19038
195: ok 19039
195: ok 19040
195: ok 19041
195: ok 19042
195: ok 19043
195: ok 19044
195: ok 19045
195: ok 19046
195: ok 19047
195: ok 19048
195: ok 19049
195: ok 19050
195: ok 19051
195: ok 19052
195: ok 19053
195: ok 19054
195: ok 19055
195: ok 19056
195: ok 19057
195: ok 19058
195: ok 19059
195: ok 19060
195: ok 19061
195: ok 19062
195: ok 19063
195: ok 19064
195: ok 19065
195: ok 19066
195: ok 19067
195: ok 19068
195: ok 19069
195: ok 19070
195: ok 19071
195: ok 19072
195: ok 19073
195: ok 19074
195: ok 19075
195: ok 19076
195: ok 19077
195: ok 19078
195: ok 19079
195: ok 19080
195: ok 19081
195: ok 19082
195: ok 19083
195: ok 19084
195: ok 19085
195: ok 19086
195: ok 19087
195: ok 19088
195: ok 19089
195: ok 19090
195: ok 19091
195: ok 19092
195: ok 19093
195: ok 19094
195: ok 19095
195: ok 19096
195: ok 19097
195: ok 19098
195: ok 19099
195: ok 19100
195: ok 19101
195: ok 19102
195: ok 19103
195: ok 19104
195: ok 19105
195: ok 19106
195: ok 19107
195: ok 19108
195: ok 19109
195: ok 19110
195: ok 19111
195: ok 19112
195: ok 19113
195: ok 19114
195: ok 19115
195: ok 19116
195: ok 19117
195: ok 19118
195: ok 19119
195: ok 19120
195: ok 19121
195: ok 19122
195: ok 19123
195: ok 19124
195: ok 19125
195: ok 19126
195: ok 19127
195: ok 19128
195: ok 19129
195: ok 19130
195: ok 19131
195: ok 19132
195: ok 19133
195: ok 19134
195: ok 19135
195: ok 19136
195: ok 19137
195: ok 19138
195: ok 19139
195: ok 19140
195: ok 19141
195: ok 19142
195: ok 19143
195: ok 19144
195: ok 19145
195: ok 19146
195: ok 19147
195: ok 19148
195: ok 19149
195: ok 19150
195: ok 19151
195: ok 19152
195: ok 19153
195: ok 19154
195: ok 19155
195: ok 19156
195: ok 19157
195: ok 19158
195: ok 19159
195: ok 19160
195: ok 19161
195: ok 19162
195: ok 19163
195: ok 19164
195: ok 19165
195: ok 19166
195: ok 19167
195: ok 19168
195: ok 19169
195: ok 19170
195: ok 19171
195: ok 19172
195: ok 19173
195: ok 19174
195: ok 19175
195: ok 19176
195: ok 19177
195: ok 19178
195: ok 19179
195: ok 19180
195: ok 19181
195: ok 19182
195: ok 19183
195: ok 19184
195: ok 19185
195: ok 19186
195: ok 19187
195: ok 19188
195: ok 19189
195: ok 19190
195: ok 19191
195: ok 19192
195: ok 19193
195: ok 19194
195: ok 19195
195: ok 19196
195: ok 19197
195: ok 19198
195: ok 19199
195: ok 19200
195: ok 19201
195: ok 19202
195: ok 19203
195: ok 19204
195: ok 19205
195: ok 19206
195: ok 19207
195: ok 19208
195: ok 19209
195: ok 19210
195: ok 19211
195: ok 19212
195: ok 19213
195: ok 19214
195: ok 19215
195: ok 19216
195: ok 19217
195: ok 19218
195: ok 19219
195: ok 19220
195: ok 19221
195: ok 19222
195: ok 19223
195: ok 19224
195: ok 19225
195: ok 19226
195: ok 19227
195: ok 19228
195: ok 19229
195: ok 19230
195: ok 19231
195: ok 19232
195: ok 19233
195: ok 19234
195: ok 19235
195: ok 19236
195: ok 19237
195: ok 19238
195: ok 19239
195: ok 19240
195: ok 19241
195: ok 19242
195: ok 19243
195: ok 19244
195: ok 19245
195: ok 19246
195: ok 19247
195: ok 19248
195: ok 19249
195: ok 19250
195: ok 19251
195: ok 19252
195: ok 19253
195: ok 19254
195: ok 19255
195: ok 19256
195: ok 19257
195: ok 19258
195: ok 19259
195: ok 19260
195: ok 19261
195: ok 19262
195: ok 19263
195: ok 19264
195: ok 19265
195: ok 19266
195: ok 19267
195: ok 19268
195: ok 19269
195: ok 19270
195: ok 19271
195: ok 19272
195: ok 19273
195: ok 19274
195: ok 19275
195: ok 19276
195: ok 19277
195: ok 19278
195: ok 19279
195: ok 19280
195: ok 19281
195: ok 19282
195: ok 19283
195: ok 19284
195: ok 19285
195: ok 19286
195: ok 19287
195: ok 19288
195: ok 19289
195: ok 19290
195: ok 19291
195: ok 19292
195: ok 19293
195: ok 19294
195: ok 19295
195: ok 19296
195: ok 19297
195: ok 19298
195: ok 19299
195: ok 19300
195: ok 19301
195: ok 19302
195: ok 19303
195: ok 19304
195: ok 19305
195: ok 19306
195: ok 19307
195: ok 19308
195: ok 19309
195: ok 19310
195: ok 19311
195: ok 19312
195: ok 19313
195: ok 19314
195: ok 19315
195: ok 19316
195: ok 19317
195: ok 19318
195: ok 19319
195: ok 19320
195: ok 19321
195: ok 19322
195: ok 19323
195: ok 19324
195: ok 19325
195: ok 19326
195: ok 19327
195: ok 19328
195: ok 19329
195: ok 19330
195: ok 19331
195: ok 19332
195: ok 19333
195: ok 19334
195: ok 19335
195: ok 19336
195: ok 19337
195: ok 19338
195: ok 19339
195: ok 19340
195: ok 19341
195: ok 19342
195: ok 19343
195: ok 19344
195: ok 19345
195: ok 19346
195: ok 19347
195: ok 19348
195: ok 19349
195: ok 19350
195: ok 19351
195: ok 19352
195: ok 19353
195: ok 19354
195: ok 19355
195: ok 19356
195: ok 19357
195: ok 19358
195: ok 19359
195: ok 19360
195: ok 19361
195: ok 19362
195: ok 19363
195: ok 19364
195: ok 19365
195: ok 19366
195: ok 19367
195: ok 19368
195: ok 19369
195: ok 19370
195: ok 19371
195: ok 19372
195: ok 19373
195: ok 19374
195: ok 19375
195: ok 19376
195: ok 19377
195: ok 19378
195: ok 19379
195: ok 19380
195: ok 19381
195: ok 19382
195: ok 19383
195: ok 19384
195: ok 19385
195: ok 19386
195: ok 19387
195: ok 19388
195: ok 19389
195: ok 19390
195: ok 19391
195: ok 19392
195: ok 19393
195: ok 19394
195: ok 19395
195: ok 19396
195: ok 19397
195: ok 19398
195: ok 19399
195: ok 19400
195: ok 19401
195: ok 19402
195: ok 19403
195: ok 19404
195: ok 19405
195: ok 19406
195: ok 19407
195: ok 19408
195: ok 19409
195: ok 19410
195: ok 19411
195: ok 19412
195: ok 19413
195: ok 19414
195: ok 19415
195: ok 19416
195: ok 19417
195: ok 19418
195: ok 19419
195: ok 19420
195: ok 19421
195: ok 19422
195: ok 19423
195: ok 19424
195: ok 19425
195: ok 19426
195: ok 19427
195: ok 19428
195: ok 19429
195: ok 19430
195: ok 19431
195: ok 19432
195: ok 19433
195: ok 19434
195: ok 19435
195: ok 19436
195: ok 19437
195: ok 19438
195: ok 19439
195: ok 19440
195: ok 19441
195: ok 19442
195: ok 19443
195: ok 19444
195: ok 19445
195: ok 19446
195: ok 19447
195: ok 19448
195: ok 19449
195: ok 19450
195: ok 19451
195: ok 19452
195: ok 19453
195: ok 19454
195: ok 19455
195: ok 19456
195: ok 19457
195: ok 19458
195: ok 19459
195: ok 19460
195: ok 19461
195: ok 19462
195: ok 19463
195: ok 19464
195: ok 19465
195: ok 19466
195: ok 19467
195: ok 19468
195: ok 19469
195: ok 19470
195: ok 19471
195: ok 19472
195: ok 19473
195: ok 19474
195: ok 19475
195: ok 19476
195: ok 19477
195: ok 19478
195: ok 19479
195: ok 19480
195: ok 19481
195: ok 19482
195: ok 19483
195: ok 19484
195: ok 19485
195: ok 19486
195: ok 19487
195: ok 19488
195: ok 19489
195: ok 19490
195: ok 19491
195: ok 19492
195: ok 19493
195: ok 19494
195: ok 19495
195: ok 19496
195: ok 19497
195: ok 19498
195: ok 19499
195: ok 19500
195: ok 19501
195: ok 19502
195: ok 19503
195: ok 19504
195: ok 19505
195: ok 19506
195: ok 19507
195: ok 19508
195: ok 19509
195: ok 19510
195: ok 19511
195: ok 19512
195: ok 19513
195: ok 19514
195: ok 19515
195: ok 19516
195: ok 19517
195: ok 19518
195: ok 19519
195: ok 19520
195: ok 19521
195: ok 19522
195: ok 19523
195: ok 19524
195: ok 19525
195: ok 19526
195: ok 19527
195: ok 19528
195: ok 19529
195: ok 19530
195: ok 19531
195: ok 19532
195: ok 19533
195: ok 19534
195: ok 19535
195: ok 19536
195: ok 19537
195: ok 19538
195: ok 19539
195: ok 19540
195: ok 19541
195: ok 19542
195: ok 19543
195: ok 19544
195: ok 19545
195: ok 19546
195: ok 19547
195: ok 19548
195: ok 19549
195: ok 19550
195: ok 19551
195: ok 19552
195: ok 19553
195: ok 19554
195: ok 19555
195: ok 19556
195: ok 19557
195: ok 19558
195: ok 19559
195: ok 19560
195: ok 19561
195: ok 19562
195: ok 19563
195: ok 19564
195: ok 19565
195: ok 19566
195: ok 19567
195: ok 19568
195: ok 19569
195: ok 19570
195: ok 19571
195: ok 19572
195: ok 19573
195: ok 19574
195: ok 19575
195: ok 19576
195: ok 19577
195: ok 19578
195: ok 19579
195: ok 19580
195: ok 19581
195: ok 19582
195: ok 19583
195: ok 19584
195: ok 19585
195: ok 19586
195: ok 19587
195: ok 19588
195: ok 19589
195: ok 19590
195: ok 19591
195: ok 19592
195: ok 19593
195: ok 19594
195: ok 19595
195: ok 19596
195: ok 19597
195: ok 19598
195: ok 19599
195: ok 19600
195: ok 19601
195: ok 19602
195: ok 19603
195: ok 19604
195: ok 19605
195: ok 19606
195: ok 19607
195: ok 19608
195: ok 19609
195: ok 19610
195: ok 19611
195: ok 19612
195: ok 19613
195: ok 19614
195: ok 19615
195: ok 19616
195: ok 19617
195: ok 19618
195: ok 19619
195: ok 19620
195: ok 19621
195: ok 19622
195: ok 19623
195: ok 19624
195: ok 19625
195: ok 19626
195: ok 19627
195: ok 19628
195: ok 19629
195: ok 19630
195: ok 19631
195: ok 19632
195: ok 19633
195: ok 19634
195: ok 19635
195: ok 19636
195: ok 19637
195: ok 19638
195: ok 19639
195: ok 19640
195: ok 19641
195: ok 19642
195: ok 19643
195: ok 19644
195: ok 19645
195: ok 19646
195: ok 19647
195: ok 19648
195: ok 19649
195: ok 19650
195: ok 19651
195: ok 19652
195: ok 19653
195: ok 19654
195: ok 19655
195: ok 19656
195: ok 19657
195: ok 19658
195: ok 19659
195: ok 19660
195: ok 19661
195: ok 19662
195: ok 19663
195: ok 19664
195: ok 19665
195: ok 19666
195: ok 19667
195: ok 19668
195: ok 19669
195: ok 19670
195: ok 19671
195: ok 19672
195: ok 19673
195: ok 19674
195: ok 19675
195: ok 19676
195: ok 19677
195: ok 19678
195: ok 19679
195: ok 19680
195: ok 19681
195: ok 19682
195: ok 19683
195: ok 19684
195: ok 19685
195: ok 19686
195: ok 19687
195: ok 19688
195: ok 19689
195: ok 19690
195: ok 19691
195: ok 19692
195: ok 19693
195: ok 19694
195: ok 19695
195: ok 19696
195: ok 19697
195: ok 19698
195: ok 19699
195: ok 19700
195: ok 19701
195: ok 19702
195: ok 19703
195: ok 19704
195: ok 19705
195: ok 19706
195: ok 19707
195: ok 19708
195: ok 19709
195: ok 19710
195: ok 19711
195: ok 19712
195: ok 19713
195: ok 19714
195: ok 19715
195: ok 19716
195: ok 19717
195: ok 19718
195: ok 19719
195: ok 19720
195: ok 19721
195: ok 19722
195: ok 19723
195: ok 19724
195: ok 19725
195: ok 19726
195: ok 19727
195: ok 19728
195: ok 19729
195: ok 19730
195: ok 19731
195: ok 19732
195: ok 19733
195: ok 19734
195: ok 19735
195: ok 19736
195: ok 19737
195: ok 19738
195: ok 19739
195: ok 19740
195: ok 19741
195: ok 19742
195: ok 19743
195: ok 19744
195: ok 19745
195: ok 19746
195: ok 19747
195: ok 19748
195: ok 19749
195: ok 19750
195: ok 19751
195: ok 19752
195: ok 19753
195: ok 19754
195: ok 19755
195: ok 19756
195: ok 19757
195: ok 19758
195: ok 19759
195: ok 19760
195: ok 19761
195: ok 19762
195: ok 19763
195: ok 19764
195: ok 19765
195: ok 19766
195: ok 19767
195: ok 19768
195: ok 19769
195: ok 19770
195: ok 19771
195: ok 19772
195: ok 19773
195: ok 19774
195: ok 19775
195: ok 19776
195: ok 19777
195: ok 19778
195: ok 19779
195: ok 19780
195: ok 19781
195: ok 19782
195: ok 19783
195: ok 19784
195: ok 19785
195: ok 19786
195: ok 19787
195: ok 19788
195: ok 19789
195: ok 19790
195: ok 19791
195: ok 19792
195: ok 19793
195: ok 19794
195: ok 19795
195: ok 19796
195: ok 19797
195: ok 19798
195: ok 19799
195: ok 19800
195: ok 19801
195: ok 19802
195: ok 19803
195: ok 19804
195: ok 19805
195: ok 19806
195: ok 19807
195: ok 19808
195: ok 19809
195: ok 19810
195: ok 19811
195: ok 19812
195: ok 19813
195: ok 19814
195: ok 19815
195: ok 19816
195: ok 19817
195: ok 19818
195: ok 19819
195: ok 19820
195: ok 19821
195: ok 19822
195: ok 19823
195: ok 19824
195: ok 19825
195: ok 19826
195: ok 19827
195: ok 19828
195: ok 19829
195: ok 19830
195: ok 19831
195: ok 19832
195: ok 19833
195: ok 19834
195: ok 19835
195: ok 19836
195: ok 19837
195: ok 19838
195: ok 19839
195: ok 19840
195: ok 19841
195: ok 19842
195: ok 19843
195: ok 19844
195: ok 19845
195: ok 19846
195: ok 19847
195: ok 19848
195: ok 19849
195: ok 19850
195: ok 19851
195: ok 19852
195: ok 19853
195: ok 19854
195: ok 19855
195: ok 19856
195: ok 19857
195: ok 19858
195: ok 19859
195: ok 19860
195: ok 19861
195: ok 19862
195: ok 19863
195: ok 19864
195: ok 19865
195: ok 19866
195: ok 19867
195: ok 19868
195: ok 19869
195: ok 19870
195: ok 19871
195: ok 19872
195: ok 19873
195: ok 19874
195: ok 19875
195: ok 19876
195: ok 19877
195: ok 19878
195: ok 19879
195: ok 19880
195: ok 19881
195: ok 19882
195: ok 19883
195: ok 19884
195: ok 19885
195: ok 19886
195: ok 19887
195: ok 19888
195: ok 19889
195: ok 19890
195: ok 19891
195: ok 19892
195: ok 19893
195: ok 19894
195: ok 19895
195: ok 19896
195: ok 19897
195: ok 19898
195: ok 19899
195: ok 19900
195: ok 19901
195: ok 19902
195: ok 19903
195: ok 19904
195: ok 19905
195: ok 19906
195: ok 19907
195: ok 19908
195: ok 19909
195: ok 19910
195: ok 19911
195: ok 19912
195: ok 19913
195: ok 19914
195: ok 19915
195: ok 19916
195: ok 19917
195: ok 19918
195: ok 19919
195: ok 19920
195: ok 19921
195: ok 19922
195: ok 19923
195: ok 19924
195: ok 19925
195: ok 19926
195: ok 19927
195: ok 19928
195: ok 19929
195: ok 19930
195: ok 19931
195: ok 19932
195: ok 19933
195: ok 19934
195: ok 19935
195: ok 19936
195: ok 19937
195: ok 19938
195: ok 19939
195: ok 19940
195: ok 19941
195: ok 19942
195: ok 19943
195: ok 19944
195: ok 19945
195: ok 19946
195: ok 19947
195: ok 19948
195: ok 19949
195: ok 19950
195: ok 19951
195: ok 19952
195: ok 19953
195: ok 19954
195: ok 19955
195: ok 19956
195: ok 19957
195: ok 19958
195: ok 19959
195: ok 19960
195: ok 19961
195: ok 19962
195: ok 19963
195: ok 19964
195: ok 19965
195: ok 19966
195: ok 19967
195: ok 19968
195: ok 19969
195: ok 19970
195: ok 19971
195: ok 19972
195: ok 19973
195: ok 19974
195: ok 19975
195: ok 19976
195: ok 19977
195: ok 19978
195: ok 19979
195: ok 19980
195: ok 19981
195: ok 19982
195: ok 19983
195: ok 19984
195: ok 19985
195: ok 19986
195: ok 19987
195: ok 19988
195: ok 19989
195: ok 19990
195: ok 19991
195: ok 19992
195: ok 19993
195: ok 19994
195: ok 19995
195: ok 19996
195: ok 19997
195: ok 19998
195: ok 19999
195: ok 20000
195: ok 20001
195: ok 20002
195: ok 20003
195: ok 20004
195: ok 20005
195: ok 20006
195: ok 20007
195: ok 20008
195: ok 20009
195: ok 20010
195: ok 20011
195: ok 20012
195: ok 20013
195: ok 20014
195: ok 20015
195: ok 20016
195: ok 20017
195: ok 20018
195: ok 20019
195: ok 20020
195: ok 20021
195: ok 20022
195: ok 20023
195: ok 20024
195: ok 20025
195: ok 20026
195: ok 20027
195: ok 20028
195: ok 20029
195: ok 20030
195: ok 20031
195: ok 20032
195: ok 20033
195: ok 20034
195: ok 20035
195: ok 20036
195: ok 20037
195: ok 20038
195: ok 20039
195: ok 20040
195: ok 20041
195: ok 20042
195: ok 20043
195: ok 20044
195: ok 20045
195: ok 20046
195: ok 20047
195: ok 20048
195: ok 20049
195: ok 20050
195: ok 20051
195: ok 20052
195: ok 20053
195: ok 20054
195: ok 20055
195: ok 20056
195: ok 20057
195: ok 20058
195: ok 20059
195: ok 20060
195: ok 20061
195: ok 20062
195: ok 20063
195: ok 20064
195: ok 20065
195: ok 20066
195: ok 20067
195: ok 20068
195: ok 20069
195: ok 20070
195: ok 20071
195: ok 20072
195: ok 20073
195: ok 20074
195: ok 20075
195: ok 20076
195: ok 20077
195: ok 20078
195: ok 20079
195: ok 20080
195: ok 20081
195: ok 20082
195: ok 20083
195: ok 20084
195: ok 20085
195: ok 20086
195: ok 20087
195: ok 20088
195: ok 20089
195: ok 20090
195: ok 20091
195: ok 20092
195: ok 20093
195: ok 20094
195: ok 20095
195: ok 20096
195: ok 20097
195: ok 20098
195: ok 20099
195: ok 20100
195: ok 20101
195: ok 20102
195: ok 20103
195: ok 20104
195: ok 20105
195: ok 20106
195: ok 20107
195: ok 20108
195: ok 20109
195: ok 20110
195: ok 20111
195: ok 20112
195: ok 20113
195: ok 20114
195: ok 20115
195: ok 20116
195: ok 20117
195: ok 20118
195: ok 20119
195: ok 20120
195: ok 20121
195: ok 20122
195: ok 20123
195: ok 20124
195: ok 20125
195: ok 20126
195: ok 20127
195: ok 20128
195: ok 20129
195: ok 20130
195: ok 20131
195: ok 20132
195: ok 20133
195: ok 20134
195: ok 20135
195: ok 20136
195: ok 20137
195: ok 20138
195: ok 20139
195: ok 20140
195: ok 20141
195: ok 20142
195: ok 20143
195: ok 20144
195: ok 20145
195: ok 20146
195: ok 20147
195: ok 20148
195: ok 20149
195: ok 20150
195: ok 20151
195: ok 20152
195: ok 20153
195: ok 20154
195: ok 20155
195: ok 20156
195: ok 20157
195: ok 20158
195: ok 20159
195: ok 20160
195: ok 20161
195: ok 20162
195: ok 20163
195: ok 20164
195: ok 20165
195: ok 20166
195: ok 20167
195: ok 20168
195: ok 20169
195: ok 20170
195: ok 20171
195: ok 20172
195: ok 20173
195: ok 20174
195: ok 20175
195: ok 20176
195: ok 20177
195: ok 20178
195: ok 20179
195: ok 20180
195: ok 20181
195: ok 20182
195: ok 20183
195: ok 20184
195: ok 20185
195: ok 20186
195: ok 20187
195: ok 20188
195: ok 20189
195: ok 20190
195: ok 20191
195: ok 20192
195: ok 20193
195: ok 20194
195: ok 20195
195: ok 20196
195: ok 20197
195: ok 20198
195: ok 20199
195: ok 20200
195: ok 20201
195: ok 20202
195: ok 20203
195: ok 20204
195: ok 20205
195: ok 20206
195: ok 20207
195: ok 20208
195: ok 20209
195: ok 20210
195: ok 20211
195: ok 20212
195: ok 20213
195: ok 20214
195: ok 20215
195: ok 20216
195: ok 20217
195: ok 20218
195: ok 20219
195: ok 20220
195: ok 20221
195: ok 20222
195: ok 20223
195: ok 20224
195: ok 20225
195: ok 20226
195: ok 20227
195: ok 20228
195: ok 20229
195: ok 20230
195: ok 20231
195: ok 20232
195: ok 20233
195: ok 20234
195: ok 20235
195: ok 20236
195: ok 20237
195: ok 20238
195: ok 20239
195: ok 20240
195: ok 20241
195: ok 20242
195: ok 20243
195: ok 20244
195: ok 20245
195: ok 20246
195: ok 20247
195: ok 20248
195: ok 20249
195: ok 20250
195: ok 20251
195: ok 20252
195: ok 20253
195: ok 20254
195: ok 20255
195: ok 20256
195: ok 20257
195: ok 20258
195: ok 20259
195: ok 20260
195: ok 20261
195: ok 20262
195: ok 20263
195: ok 20264
195: ok 20265
195: ok 20266
195: ok 20267
195: ok 20268
195: ok 20269
195: ok 20270
195: ok 20271
195: ok 20272
195: ok 20273
195: ok 20274
195: ok 20275
195: ok 20276
195: ok 20277
195: ok 20278
195: ok 20279
195: ok 20280
195: ok 20281
195: ok 20282
195: ok 20283
195: ok 20284
195: ok 20285
195: ok 20286
195: ok 20287
195: ok 20288
195: ok 20289
195: ok 20290
195: ok 20291
195: ok 20292
195: ok 20293
195: ok 20294
195: ok 20295
195: ok 20296
195: ok 20297
195: ok 20298
195: ok 20299
195: ok 20300
195: ok 20301
195: ok 20302
195: ok 20303
195: ok 20304
195: ok 20305
195: ok 20306
195: ok 20307
195: ok 20308
195: ok 20309
195: ok 20310
195: ok 20311
195: ok 20312
195: ok 20313
195: ok 20314
195: ok 20315
195: ok 20316
195: ok 20317
195: ok 20318
195: ok 20319
195: ok 20320
195: ok 20321
195: ok 20322
195: ok 20323
195: ok 20324
195: ok 20325
195: ok 20326
195: ok 20327
195: ok 20328
195: ok 20329
195: ok 20330
195: ok 20331
195: ok 20332
195: ok 20333
195: ok 20334
195: ok 20335
195: ok 20336
195: ok 20337
195: ok 20338
195: ok 20339
195: ok 20340
195: ok 20341
195: ok 20342
195: ok 20343
195: ok 20344
195: ok 20345
195: ok 20346
195: ok 20347
195: ok 20348
195: ok 20349
195: ok 20350
195: ok 20351
195: ok 20352
195: ok 20353
195: ok 20354
195: ok 20355
195: ok 20356
195: ok 20357
195: ok 20358
195: ok 20359
195: ok 20360
195: ok 20361
195: ok 20362
195: ok 20363
195: ok 20364
195: ok 20365
195: ok 20366
195: ok 20367
195: ok 20368
195: ok 20369
195: ok 20370
195: ok 20371
195: ok 20372
195: ok 20373
195: ok 20374
195: ok 20375
195: ok 20376
195: ok 20377
195: ok 20378
195: ok 20379
195: ok 20380
195: ok 20381
195: ok 20382
195: ok 20383
195: ok 20384
195: ok 20385
195: ok 20386
195: ok 20387
195: ok 20388
195: ok 20389
195: ok 20390
195: ok 20391
195: ok 20392
195: ok 20393
195: ok 20394
195: ok 20395
195: ok 20396
195: ok 20397
195: ok 20398
195: ok 20399
195: ok 20400
195: ok 20401
195: ok 20402
195: ok 20403
195: ok 20404
195: ok 20405
195: ok 20406
195: ok 20407
195: ok 20408
195: ok 20409
195: ok 20410
195: ok 20411
195: ok 20412
195: ok 20413
195: ok 20414
195: ok 20415
195: ok 20416
195: ok 20417
195: ok 20418
195: ok 20419
195: ok 20420
195: ok 20421
195: ok 20422
195: ok 20423
195: ok 20424
195: ok 20425
195: ok 20426
195: ok 20427
195: ok 20428
195: ok 20429
195: ok 20430
195: ok 20431
195: ok 20432
195: ok 20433
195: ok 20434
195: ok 20435
195: ok 20436
195: ok 20437
195: ok 20438
195: ok 20439
195: ok 20440
195: ok 20441
195: ok 20442
195: ok 20443
195: ok 20444
195: ok 20445
195: ok 20446
195: ok 20447
195: ok 20448
195: ok 20449
195: ok 20450
195: ok 20451
195: ok 20452
195: ok 20453
195: ok 20454
195: ok 20455
195: ok 20456
195: ok 20457
195: ok 20458
195: ok 20459
195: ok 20460
195: ok 20461
195: ok 20462
195: ok 20463
195: ok 20464
195: ok 20465
195: ok 20466
195: ok 20467
195: ok 20468
195: ok 20469
195: ok 20470
195: ok 20471
195: ok 20472
195: ok 20473
195: ok 20474
195: ok 20475
195: ok 20476
195: ok 20477
195: ok 20478
195: ok 20479
195: ok 20480
195: ok 20481
195: ok 20482
195: ok 20483
195: ok 20484
195: ok 20485
195: ok 20486
195: ok 20487
195: ok 20488
195: ok 20489
195: ok 20490
195: ok 20491
195: ok 20492
195: ok 20493
195: ok 20494
195: ok 20495
195: ok 20496
195: ok 20497
195: ok 20498
195: ok 20499
195: ok 20500
195: ok 20501
195: ok 20502
195: ok 20503
195: ok 20504
195: ok 20505
195: ok 20506
195: ok 20507
195: ok 20508
195: ok 20509
195: ok 20510
195: ok 20511
195: ok 20512
195: ok 20513
195: ok 20514
195: ok 20515
195: ok 20516
195: ok 20517
195: ok 20518
195: ok 20519
195: ok 20520
195: ok 20521
195: ok 20522
195: ok 20523
195: ok 20524
195: ok 20525
195: ok 20526
195: ok 20527
195: ok 20528
195: ok 20529
195: ok 20530
195: ok 20531
195: ok 20532
195: ok 20533
195: ok 20534
195: ok 20535
195: ok 20536
195: ok 20537
195: ok 20538
195: ok 20539
195: ok 20540
195: ok 20541
195: ok 20542
195: ok 20543
195: ok 20544
195: ok 20545
195: ok 20546
195: ok 20547
195: ok 20548
195: ok 20549
195: ok 20550
195: ok 20551
195: ok 20552
195: ok 20553
195: ok 20554
195: ok 20555
195: ok 20556
195: ok 20557
195: ok 20558
195: ok 20559
195: ok 20560
195: ok 20561
195: ok 20562
195: ok 20563
195: ok 20564
195: ok 20565
195: ok 20566
195: ok 20567
195: ok 20568
195: ok 20569
195: ok 20570
195: ok 20571
195: ok 20572
195: ok 20573
195: ok 20574
195: ok 20575
195: ok 20576
195: ok 20577
195: ok 20578
195: ok 20579
195: ok 20580
195: ok 20581
195: ok 20582
195: ok 20583
195: ok 20584
195: ok 20585
195: ok 20586
195: ok 20587
195: ok 20588
195: ok 20589
195: ok 20590
195: ok 20591
195: ok 20592
195: ok 20593
195: ok 20594
195: ok 20595
195: ok 20596
195: ok 20597
195: ok 20598
195: ok 20599
195: ok 20600
195: ok 20601
195: ok 20602
195: ok 20603
195: ok 20604
195: ok 20605
195: ok 20606
195: ok 20607
195: ok 20608
195: ok 20609
195: ok 20610
195: ok 20611
195: ok 20612
195: ok 20613
195: ok 20614
195: ok 20615
195: ok 20616
195: ok 20617
195: ok 20618
195: ok 20619
195: ok 20620
195: ok 20621
195: ok 20622
195: ok 20623
195: ok 20624
195: ok 20625
195: ok 20626
195: ok 20627
195: ok 20628
195: ok 20629
195: ok 20630
195: ok 20631
195: ok 20632
195: ok 20633
195: ok 20634
195: ok 20635
195: ok 20636
195: ok 20637
195: ok 20638
195: ok 20639
195: ok 20640
195: ok 20641
195: ok 20642
195: ok 20643
195: ok 20644
195: ok 20645
195: ok 20646
195: ok 20647
195: ok 20648
195: ok 20649
195: ok 20650
195: ok 20651
195: ok 20652
195: ok 20653
195: ok 20654
195: ok 20655
195: ok 20656
195: ok 20657
195: ok 20658
195: ok 20659
195: ok 20660
195: ok 20661
195: ok 20662
195: ok 20663
195: ok 20664
195: ok 20665
195: ok 20666
195: ok 20667
195: ok 20668
195: ok 20669
195: ok 20670
195: ok 20671
195: ok 20672
195: ok 20673
195: ok 20674
195: ok 20675
195: ok 20676
195: ok 20677
195: ok 20678
195: ok 20679
195: ok 20680
195: ok 20681
195: ok 20682
195: ok 20683
195: ok 20684
195: ok 20685
195: ok 20686
195: ok 20687
195: ok 20688
195: ok 20689
195: ok 20690
195: ok 20691
195: ok 20692
195: ok 20693
195: ok 20694
195: ok 20695
195: ok 20696
195: ok 20697
195: ok 20698
195: ok 20699
195: ok 20700
195: ok 20701
195: ok 20702
195: ok 20703
195: ok 20704
195: ok 20705
195: ok 20706
195: ok 20707
195: ok 20708
195: ok 20709
195: ok 20710
195: ok 20711
195: ok 20712
195: ok 20713
195: ok 20714
195: ok 20715
195: ok 20716
195: ok 20717
195: ok 20718
195: ok 20719
195: ok 20720
195: ok 20721
195: ok 20722
195: ok 20723
195: ok 20724
195: ok 20725
195: ok 20726
195: ok 20727
195: ok 20728
195: ok 20729
195: ok 20730
195: ok 20731
195: ok 20732
195: ok 20733
195: ok 20734
195: ok 20735
195: ok 20736
195: ok 20737
195: ok 20738
195: ok 20739
195: ok 20740
195: ok 20741
195: ok 20742
195: ok 20743
195: ok 20744
195: ok 20745
195: ok 20746
195: ok 20747
195: ok 20748
195: ok 20749
195: ok 20750
195: ok 20751
195: ok 20752
195: ok 20753
195: ok 20754
195: ok 20755
195: ok 20756
195: ok 20757
195: ok 20758
195: ok 20759
195: ok 20760
195: ok 20761
195: ok 20762
195: ok 20763
195: ok 20764
195: ok 20765
195: ok 20766
195: ok 20767
195: ok 20768
195: ok 20769
195: ok 20770
195: ok 20771
195: ok 20772
195: ok 20773
195: ok 20774
195: ok 20775
195: ok 20776
195: ok 20777
195: ok 20778
195: ok 20779
195: ok 20780
195: ok 20781
195: ok 20782
195: ok 20783
195: ok 20784
195: ok 20785
195: ok 20786
195: ok 20787
195: ok 20788
195: ok 20789
195: ok 20790
195: ok 20791
195: ok 20792
195: ok 20793
195: ok 20794
195: ok 20795
195: ok 20796
195: ok 20797
195: ok 20798
195: ok 20799
195: ok 20800
195: ok 20801
195: ok 20802
195: ok 20803
195: ok 20804
195: ok 20805
195: ok 20806
195: ok 20807
195: ok 20808
195: ok 20809
195: ok 20810
195: ok 20811
195: ok 20812
195: ok 20813
195: ok 20814
195: ok 20815
195: ok 20816
195: ok 20817
195: ok 20818
195: ok 20819
195: ok 20820
195: ok 20821
195: ok 20822
195: ok 20823
195: ok 20824
195: ok 20825
195: ok 20826
195: ok 20827
195: ok 20828
195: ok 20829
195: ok 20830
195: ok 20831
195: ok 20832
195: ok 20833
195: ok 20834
195: ok 20835
195: ok 20836
195: ok 20837
195: ok 20838
195: ok 20839
195: ok 20840
195: ok 20841
195: ok 20842
195: ok 20843
195: ok 20844
195: ok 20845
195: ok 20846
195: ok 20847
195: ok 20848
195: ok 20849
195: ok 20850
195: ok 20851
195: ok 20852
195: ok 20853
195: ok 20854
195: ok 20855
195: ok 20856
195: ok 20857
195: ok 20858
195: ok 20859
195: ok 20860
195: ok 20861
195: ok 20862
195: ok 20863
195: ok 20864
195: ok 20865
195: ok 20866
195: ok 20867
195: ok 20868
195: ok 20869
195: ok 20870
195: ok 20871
195: ok 20872
195: ok 20873
195: ok 20874
195: ok 20875
195: ok 20876
195: ok 20877
195: ok 20878
195: ok 20879
195: ok 20880
195: ok 20881
195: ok 20882
195: ok 20883
195: ok 20884
195: ok 20885
195: ok 20886
195: ok 20887
195: ok 20888
195: ok 20889
195: ok 20890
195: ok 20891
195: ok 20892
195: ok 20893
195: ok 20894
195: ok 20895
195: ok 20896
195: ok 20897
195: ok 20898
195: ok 20899
195: ok 20900
195: ok 20901
195: ok 20902
195: ok 20903
195: ok 20904
195: ok 20905
195: ok 20906
195: ok 20907
195: ok 20908
195: ok 20909
195: ok 20910
195: ok 20911
195: ok 20912
195: ok 20913
195: ok 20914
195: ok 20915
195: ok 20916
195: ok 20917
195: ok 20918
195: ok 20919
195: ok 20920
195: ok 20921
195: ok 20922
195: ok 20923
195: ok 20924
195: ok 20925
195: ok 20926
195: ok 20927
195: ok 20928
195: ok 20929
195: ok 20930
195: ok 20931
195: ok 20932
195: ok 20933
195: ok 20934
195: ok 20935
195: ok 20936
195: ok 20937
195: ok 20938
195: ok 20939
195: ok 20940
195: ok 20941
195: ok 20942
195: ok 20943
195: ok 20944
195: ok 20945
195: ok 20946
195: ok 20947
195: ok 20948
195: ok 20949
195: ok 20950
195: ok 20951
195: ok 20952
195: ok 20953
195: ok 20954
195: ok 20955
195: ok 20956
195: ok 20957
195: ok 20958
195: ok 20959
195: ok 20960
195: ok 20961
195: ok 20962
195: ok 20963
195: ok 20964
195: ok 20965
195: ok 20966
195: ok 20967
195: ok 20968
195: ok 20969
195: ok 20970
195: ok 20971
195: ok 20972
195: ok 20973
195: ok 20974
195: ok 20975
195: ok 20976
195: ok 20977
195: ok 20978
195: ok 20979
195: ok 20980
195: ok 20981
195: ok 20982
195: ok 20983
195: ok 20984
195: ok 20985
195: ok 20986
195: ok 20987
195: ok 20988
195: ok 20989
195: ok 20990
195: ok 20991
195: ok 20992
195: ok 20993
195: ok 20994
195: ok 20995
195: ok 20996
195: ok 20997
195: ok 20998
195: ok 20999
195: ok 21000
195: ok 21001
195: ok 21002
195: ok 21003
195: ok 21004
195: ok 21005
195: ok 21006
195: ok 21007
195: ok 21008
195: ok 21009
195: ok 21010
195: ok 21011
195: ok 21012
195: ok 21013
195: ok 21014
195: ok 21015
195: ok 21016
195: ok 21017
195: ok 21018
195: ok 21019
195: ok 21020
195: ok 21021
195: ok 21022
195: ok 21023
195: ok 21024
195: ok 21025
195: ok 21026
195: ok 21027
195: ok 21028
195: ok 21029
195: ok 21030
195: ok 21031
195: ok 21032
195: ok 21033
195: ok 21034
195: ok 21035
195: ok 21036
195: ok 21037
195: ok 21038
195: ok 21039
195: ok 21040
195: ok 21041
195: ok 21042
195: ok 21043
195: ok 21044
195: ok 21045
195: ok 21046
195: ok 21047
195: ok 21048
195: ok 21049
195: ok 21050
195: ok 21051
195: ok 21052
195: ok 21053
195: ok 21054
195: ok 21055
195: ok 21056
195: ok 21057
195: ok 21058
195: ok 21059
195: ok 21060
195: ok 21061
195: ok 21062
195: ok 21063
195: ok 21064
195: ok 21065
195: ok 21066
195: ok 21067
195: ok 21068
195: ok 21069
195: ok 21070
195: ok 21071
195: ok 21072
195: ok 21073
195: ok 21074
195: ok 21075
195: ok 21076
195: ok 21077
195: ok 21078
195: ok 21079
195: ok 21080
195: ok 21081
195: ok 21082
195: ok 21083
195: ok 21084
195: ok 21085
195: ok 21086
195: ok 21087
195: ok 21088
195: ok 21089
195: ok 21090
195: ok 21091
195: ok 21092
195: ok 21093
195: ok 21094
195: ok 21095
195: ok 21096
195: ok 21097
195: ok 21098
195: ok 21099
195: ok 21100
195: ok 21101
195: ok 21102
195: ok 21103
195: ok 21104
195: ok 21105
195: ok 21106
195: ok 21107
195: ok 21108
195: ok 21109
195: ok 21110
195: ok 21111
195: ok 21112
195: ok 21113
195: ok 21114
195: ok 21115
195: ok 21116
195: ok 21117
195: ok 21118
195: ok 21119
195: ok 21120
195: ok 21121
195: ok 21122
195: ok 21123
195: ok 21124
195: ok 21125
195: ok 21126
195: ok 21127
195: ok 21128
195: ok 21129
195: ok 21130
195: ok 21131
195: ok 21132
195: ok 21133
195: ok 21134
195: ok 21135
195: ok 21136
195: ok 21137
195: ok 21138
195: ok 21139
195: ok 21140
195: ok 21141
195: ok 21142
195: ok 21143
195: ok 21144
195: ok 21145
195: ok 21146
195: ok 21147
195: ok 21148
195: ok 21149
195: ok 21150
195: ok 21151
195: ok 21152
195: ok 21153
195: ok 21154
195: ok 21155
195: ok 21156
195: ok 21157
195: ok 21158
195: ok 21159
195: ok 21160
195: ok 21161
195: ok 21162
195: ok 21163
195: ok 21164
195: ok 21165
195: ok 21166
195: ok 21167
195: ok 21168
195: ok 21169
195: ok 21170
195: ok 21171
195: ok 21172
195: ok 21173
195: ok 21174
195: ok 21175
195: ok 21176
195: ok 21177
195: ok 21178
195: ok 21179
195: ok 21180
195: ok 21181
195: ok 21182
195: ok 21183
195: ok 21184
195: ok 21185
195: ok 21186
195: ok 21187
195: ok 21188
195: ok 21189
195: ok 21190
195: ok 21191
195: ok 21192
195: ok 21193
195: ok 21194
195: ok 21195
195: ok 21196
195: ok 21197
195: ok 21198
195: ok 21199
195: ok 21200
195: ok 21201
195: ok 21202
195: ok 21203
195: ok 21204
195: ok 21205
195: ok 21206
195: ok 21207
195: ok 21208
195: ok 21209
195: ok 21210
195: ok 21211
195: ok 21212
195: ok 21213
195: ok 21214
195: ok 21215
195: ok 21216
195: ok 21217
195: ok 21218
195: ok 21219
195: ok 21220
195: ok 21221
195: ok 21222
195: ok 21223
195: ok 21224
195: ok 21225
195: ok 21226
195: ok 21227
195: ok 21228
195: ok 21229
195: ok 21230
195: ok 21231
195: ok 21232
195: ok 21233
195: ok 21234
195: ok 21235
195: ok 21236
195: ok 21237
195: ok 21238
195: ok 21239
195: ok 21240
195: ok 21241
195: ok 21242
195: ok 21243
195: ok 21244
195: ok 21245
195: ok 21246
195: ok 21247
195: ok 21248
195: ok 21249
195: ok 21250
195: ok 21251
195: ok 21252
195: ok 21253
195: ok 21254
195: ok 21255
195: ok 21256
195: ok 21257
195: ok 21258
195: ok 21259
195: ok 21260
195: ok 21261
195: ok 21262
195: ok 21263
195: ok 21264
195: ok 21265
195: ok 21266
195: ok 21267
195: ok 21268
195: ok 21269
195: ok 21270
195: ok 21271
195: ok 21272
195: ok 21273
195: ok 21274
195: ok 21275
195: ok 21276
195: ok 21277
195: ok 21278
195: ok 21279
195: ok 21280
195: ok 21281
195: ok 21282
195: ok 21283
195: ok 21284
195: ok 21285
195: ok 21286
195: ok 21287
195: ok 21288
195: ok 21289
195: ok 21290
195: ok 21291
195: ok 21292
195: ok 21293
195: ok 21294
195: ok 21295
195: ok 21296
195: ok 21297
195: ok 21298
195: ok 21299
195: ok 21300
195: ok 21301
195: ok 21302
195: ok 21303
195: ok 21304
195: ok 21305
195: ok 21306
195: ok 21307
195: ok 21308
195: ok 21309
195: ok 21310
195: ok 21311
195: ok 21312
195: ok 21313
195: ok 21314
195: ok 21315
195: ok 21316
195: ok 21317
195: ok 21318
195: ok 21319
195: ok 21320
195: ok 21321
195: ok 21322
195: ok 21323
195: ok 21324
195: ok 21325
195: ok 21326
195: ok 21327
195: ok 21328
195: ok 21329
195: ok 21330
195: ok 21331
195: ok 21332
195: ok 21333
195: ok 21334
195: ok 21335
195: ok 21336
195: ok 21337
195: ok 21338
195: ok 21339
195: ok 21340
195: ok 21341
195: ok 21342
195: ok 21343
195: ok 21344
195: ok 21345
195: ok 21346
195: ok 21347
195: ok 21348
195: ok 21349
195: ok 21350
195: ok 21351
195: ok 21352
195: ok 21353
195: ok 21354
195: ok 21355
195: ok 21356
195: ok 21357
195: ok 21358
195: ok 21359
195: ok 21360
195: ok 21361
195: ok 21362
195: ok 21363
195: ok 21364
195: ok 21365
195: ok 21366
195: ok 21367
195: ok 21368
195: ok 21369
195: ok 21370
195: ok 21371
195: ok 21372
195: ok 21373
195: ok 21374
195: ok 21375
195: ok 21376
195: ok 21377
195: ok 21378
195: ok 21379
195: ok 21380
195: ok 21381
195: ok 21382
195: ok 21383
195: ok 21384
195: ok 21385
195: ok 21386
195: ok 21387
195: ok 21388
195: ok 21389
195: ok 21390
195: ok 21391
195: ok 21392
195: ok 21393
195: ok 21394
195: ok 21395
195: ok 21396
195: ok 21397
195: ok 21398
195: ok 21399
195: ok 21400
195: ok 21401
195: ok 21402
195: ok 21403
195: ok 21404
195: ok 21405
195: ok 21406
195: ok 21407
195: ok 21408
195: ok 21409
195: ok 21410
195: ok 21411
195: ok 21412
195: ok 21413
195: ok 21414
195: ok 21415
195: ok 21416
195: ok 21417
195: ok 21418
195: ok 21419
195: ok 21420
195: ok 21421
195: ok 21422
195: ok 21423
195: ok 21424
195: ok 21425
195: ok 21426
195: ok 21427
195: ok 21428
195: ok 21429
195: ok 21430
195: ok 21431
195: ok 21432
195: ok 21433
195: ok 21434
195: ok 21435
195: ok 21436
195: ok 21437
195: ok 21438
195: ok 21439
195: ok 21440
195: ok 21441
195: ok 21442
195: ok 21443
195: ok 21444
195: ok 21445
195: ok 21446
195: ok 21447
195: ok 21448
195: ok 21449
195: ok 21450
195: ok 21451
195: ok 21452
195: ok 21453
195: ok 21454
195: ok 21455
195: ok 21456
195: ok 21457
195: ok 21458
195: ok 21459
195: ok 21460
195: ok 21461
195: ok 21462
195: ok 21463
195: ok 21464
195: ok 21465
195: ok 21466
195: ok 21467
195: ok 21468
195: ok 21469
195: ok 21470
195: ok 21471
195: ok 21472
195: ok 21473
195: ok 21474
195: ok 21475
195: ok 21476
195: ok 21477
195: ok 21478
195: ok 21479
195: ok 21480
195: ok 21481
195: ok 21482
195: ok 21483
195: ok 21484
195: ok 21485
195: ok 21486
195: ok 21487
195: ok 21488
195: ok 21489
195: ok 21490
195: ok 21491
195: ok 21492
195: ok 21493
195: ok 21494
195: ok 21495
195: ok 21496
195: ok 21497
195: ok 21498
195: ok 21499
195: ok 21500
195: ok 21501
195: ok 21502
195: ok 21503
195: ok 21504
195: ok 21505
195: ok 21506
195: ok 21507
195: ok 21508
195: ok 21509
195: ok 21510
195: ok 21511
195: ok 21512
195: ok 21513
195: ok 21514
195: ok 21515
195: ok 21516
195: ok 21517
195: ok 21518
195: ok 21519
195: ok 21520
195: ok 21521
195: ok 21522
195: ok 21523
195: ok 21524
195: ok 21525
195: ok 21526
195: ok 21527
195: ok 21528
195: ok 21529
195: ok 21530
195: ok 21531
195: ok 21532
195: ok 21533
195: ok 21534
195: ok 21535
195: ok 21536
195: ok 21537
195: ok 21538
195: ok 21539
195: ok 21540
195: ok 21541
195: ok 21542
195: ok 21543
195: ok 21544
195: ok 21545
195: ok 21546
195: ok 21547
195: ok 21548
195: ok 21549
195: ok 21550
195: ok 21551
195: ok 21552
195: ok 21553
195: ok 21554
195: ok 21555
195: ok 21556
195: ok 21557
195: ok 21558
195: ok 21559
195: ok 21560
195: ok 21561
195: ok 21562
195: ok 21563
195: ok 21564
195: ok 21565
195: ok 21566
195: ok 21567
195: ok 21568
195: ok 21569
195: ok 21570
195: ok 21571
195: ok 21572
195: ok 21573
195: ok 21574
195: ok 21575
195: ok 21576
195: ok 21577
195: ok 21578
195: ok 21579
195: ok 21580
195: ok 21581
195: ok 21582
195: ok 21583
195: ok 21584
195: ok 21585
195: ok 21586
195: ok 21587
195: ok 21588
195: ok 21589
195: ok 21590
195: ok 21591
195: ok 21592
195: ok 21593
195: ok 21594
195: ok 21595
195: ok 21596
195: ok 21597
195: ok 21598
195: ok 21599
195: ok 21600
195: ok 21601
195: ok 21602
195: ok 21603
195: ok 21604
195: ok 21605
195: ok 21606
195: ok 21607
195: ok 21608
195: ok 21609
195: ok 21610
195: ok 21611
195: ok 21612
195: ok 21613
195: ok 21614
195: ok 21615
195: ok 21616
195: ok 21617
195: ok 21618
195: ok 21619
195: ok 21620
195: ok 21621
195: ok 21622
195: ok 21623
195: ok 21624
195: ok 21625
195: ok 21626
195: ok 21627
195: ok 21628
195: ok 21629
195: ok 21630
195: ok 21631
195: ok 21632
195: ok 21633
195: ok 21634
195: ok 21635
195: ok 21636
195: ok 21637
195: ok 21638
195: ok 21639
195: ok 21640
195: ok 21641
195: ok 21642
195: ok 21643
195: ok 21644
195: ok 21645
195: ok 21646
195: ok 21647
195: ok 21648
195: ok 21649
195: ok 21650
195: ok 21651
195: ok 21652
195: ok 21653
195: ok 21654
195: ok 21655
195: ok 21656
195: ok 21657
195: ok 21658
195: ok 21659
195: ok 21660
195: ok 21661
195: ok 21662
195: ok 21663
195: ok 21664
195: ok 21665
195: ok 21666
195: ok 21667
195: ok 21668
195: ok 21669
195: ok 21670
195: ok 21671
195: ok 21672
195: ok 21673
195: ok 21674
195: ok 21675
195: ok 21676
195: ok 21677
195: ok 21678
195: ok 21679
195: ok 21680
195: ok 21681
195: ok 21682
195: ok 21683
195: ok 21684
195: ok 21685
195: ok 21686
195: ok 21687
195: ok 21688
195: ok 21689
195: ok 21690
195: ok 21691
195: ok 21692
195: ok 21693
195: ok 21694
195: ok 21695
195: ok 21696
195: ok 21697
195: ok 21698
195: ok 21699
195: ok 21700
195: ok 21701
195: ok 21702
195: ok 21703
195: ok 21704
195: ok 21705
195: ok 21706
195: ok 21707
195: ok 21708
195: ok 21709
195: ok 21710
195: ok 21711
195: ok 21712
195: ok 21713
195: ok 21714
195: ok 21715
195: ok 21716
195: ok 21717
195: ok 21718
195: ok 21719
195: ok 21720
195: ok 21721
195: ok 21722
195: ok 21723
195: ok 21724
195: ok 21725
195: ok 21726
195: ok 21727
195: ok 21728
195: ok 21729
195: ok 21730
195: ok 21731
195: ok 21732
195: ok 21733
195: ok 21734
195: ok 21735
195: ok 21736
195: ok 21737
195: ok 21738
195: ok 21739
195: ok 21740
195: ok 21741
195: ok 21742
195: ok 21743
195: ok 21744
195: ok 21745
195: ok 21746
195: ok 21747
195: ok 21748
195: ok 21749
195: ok 21750
195: ok 21751
195: ok 21752
195: ok 21753
195: ok 21754
195: ok 21755
195: ok 21756
195: ok 21757
195: ok 21758
195: ok 21759
195: ok 21760
195: ok 21761
195: ok 21762
195: ok 21763
195: ok 21764
195: ok 21765
195: ok 21766
195: ok 21767
195: ok 21768
195: ok 21769
195: ok 21770
195: ok 21771
195: ok 21772
195: ok 21773
195: ok 21774
195: ok 21775
195: ok 21776
195: ok 21777
195: ok 21778
195: ok 21779
195: ok 21780
195: ok 21781
195: ok 21782
195: ok 21783
195: ok 21784
195: ok 21785
195: ok 21786
195: ok 21787
195: ok 21788
195: ok 21789
195: ok 21790
195: ok 21791
195: ok 21792
195: ok 21793
195: ok 21794
195: ok 21795
195: ok 21796
195: ok 21797
195: ok 21798
195: ok 21799
195: ok 21800
195: ok 21801
195: ok 21802
195: ok 21803
195: ok 21804
195: ok 21805
195: ok 21806
195: ok 21807
195: ok 21808
195: ok 21809
195: ok 21810
195: ok 21811
195: ok 21812
195: ok 21813
195: ok 21814
195: ok 21815
195: ok 21816
195: ok 21817
195: ok 21818
195: ok 21819
195: ok 21820
195: ok 21821
195: ok 21822
195: ok 21823
195: ok 21824
195: ok 21825
195: ok 21826
195: ok 21827
195: ok 21828
195: ok 21829
195: ok 21830
195: ok 21831
195: ok 21832
195: ok 21833
195: ok 21834
195: ok 21835
195: ok 21836
195: ok 21837
195: ok 21838
195: ok 21839
195: ok 21840
195: ok 21841
195: ok 21842
195: ok 21843
195: ok 21844
195: ok 21845
195: ok 21846
195: ok 21847
195: ok 21848
195: ok 21849
195: ok 21850
195: ok 21851
195: ok 21852
195: ok 21853
195: ok 21854
195: ok 21855
195: ok 21856
195: ok 21857
195: ok 21858
195: ok 21859
195: ok 21860
195: ok 21861
195: ok 21862
195: ok 21863
195: ok 21864
195: ok 21865
195: ok 21866
195: ok 21867
195: ok 21868
195: ok 21869
195: ok 21870
195: ok 21871
195: ok 21872
195: ok 21873
195: ok 21874
195: ok 21875
195: ok 21876
195: ok 21877
195: ok 21878
195: ok 21879
195: ok 21880
195: ok 21881
195: ok 21882
195: ok 21883
195: ok 21884
195: ok 21885
195: ok 21886
195: ok 21887
195: ok 21888
195: ok 21889
195: ok 21890
195: ok 21891
195: ok 21892
195: ok 21893
195: ok 21894
195: ok 21895
195: ok 21896
195: ok 21897
195: ok 21898
195: ok 21899
195: ok 21900
195: ok 21901
195: ok 21902
195: ok 21903
195: ok 21904
195: ok 21905
195: ok 21906
195: ok 21907
195: ok 21908
195: ok 21909
195: ok 21910
195: ok 21911
195: ok 21912
195: ok 21913
195: ok 21914
195: ok 21915
195: ok 21916
195: ok 21917
195: ok 21918
195: ok 21919
195: ok 21920
195: ok 21921
195: ok 21922
195: ok 21923
195: ok 21924
195: ok 21925
195: ok 21926
195: ok 21927
195: ok 21928
195: ok 21929
195: ok 21930
195: ok 21931
195: ok 21932
195: ok 21933
195: ok 21934
195: ok 21935
195: ok 21936
195: ok 21937
195: ok 21938
195: ok 21939
195: ok 21940
195: ok 21941
195: ok 21942
195: ok 21943
195: ok 21944
195: ok 21945
195: ok 21946
195: ok 21947
195: ok 21948
195: ok 21949
195: ok 21950
195: ok 21951
195: ok 21952
195: ok 21953
195: ok 21954
195: ok 21955
195: ok 21956
195: ok 21957
195: ok 21958
195: ok 21959
195: ok 21960
195: ok 21961
195: ok 21962
195: ok 21963
195: ok 21964
195: ok 21965
195: ok 21966
195: ok 21967
195: ok 21968
195: ok 21969
195: ok 21970
195: ok 21971
195: ok 21972
195: ok 21973
195: ok 21974
195: ok 21975
195: ok 21976
195: ok 21977
195: ok 21978
195: ok 21979
195: ok 21980
195: ok 21981
195: ok 21982
195: ok 21983
195: ok 21984
195: ok 21985
195: ok 21986
195: ok 21987
195: ok 21988
195: ok 21989
195: ok 21990
195: ok 21991
195: ok 21992
195: ok 21993
195: ok 21994
195: ok 21995
195: ok 21996
195: ok 21997
195: ok 21998
195: ok 21999
195: ok 22000
195: ok 22001
195: ok 22002
195: ok 22003
195: ok 22004
195: ok 22005
195: ok 22006
195: ok 22007
195: ok 22008
195: ok 22009
195: ok 22010
195: ok 22011
195: ok 22012
195: ok 22013
195: ok 22014
195: ok 22015
195: ok 22016
195: ok 22017
195: ok 22018
195: ok 22019
195: ok 22020
195: ok 22021
195: ok 22022
195: ok 22023
195: ok 22024
195: ok 22025
195: ok 22026
195: ok 22027
195: ok 22028
195: ok 22029
195: ok 22030
195: ok 22031
195: ok 22032
195: ok 22033
195: ok 22034
195: ok 22035
195: ok 22036
195: ok 22037
195: ok 22038
195: ok 22039
195: ok 22040
195: ok 22041
195: ok 22042
195: ok 22043
195: ok 22044
195: ok 22045
195: ok 22046
195: ok 22047
195: ok 22048
195: ok 22049
195: ok 22050
195: ok 22051
195: ok 22052
195: ok 22053
195: ok 22054
195: ok 22055
195: ok 22056
195: ok 22057
195: ok 22058
195: ok 22059
195: ok 22060
195: ok 22061
195: ok 22062
195: ok 22063
195: ok 22064
195: ok 22065
195: ok 22066
195: ok 22067
195: ok 22068
195: ok 22069
195: ok 22070
195: ok 22071
195: ok 22072
195: ok 22073
195: ok 22074
195: ok 22075
195: ok 22076
195: ok 22077
195: ok 22078
195: ok 22079
195: ok 22080
195: ok 22081
195: ok 22082
195: ok 22083
195: ok 22084
195: ok 22085
195: ok 22086
195: ok 22087
195: ok 22088
195: ok 22089
195: ok 22090
195: ok 22091
195: ok 22092
195: ok 22093
195: ok 22094
195: ok 22095
195: ok 22096
195: ok 22097
195: ok 22098
195: ok 22099
195: ok 22100
195: ok 22101
195: ok 22102
195: ok 22103
195: ok 22104
195: ok 22105
195: ok 22106
195: ok 22107
195: ok 22108
195: ok 22109
195: ok 22110
195: ok 22111
195: ok 22112
195: ok 22113
195: ok 22114
195: ok 22115
195: ok 22116
195: ok 22117
195: ok 22118
195: ok 22119
195: ok 22120
195: ok 22121
195: ok 22122
195: ok 22123
195: ok 22124
195: ok 22125
195: ok 22126
195: ok 22127
195: ok 22128
195: ok 22129
195: ok 22130
195: ok 22131
195: ok 22132
195: ok 22133
195: ok 22134
195: ok 22135
195: ok 22136
195: ok 22137
195: ok 22138
195: ok 22139
195: ok 22140
195: ok 22141
195: ok 22142
195: ok 22143
195: ok 22144
195: ok 22145
195: ok 22146
195: ok 22147
195: ok 22148
195: ok 22149
195: ok 22150
195: ok 22151
195: ok 22152
195: ok 22153
195: ok 22154
195: ok 22155
195: ok 22156
195: ok 22157
195: ok 22158
195: ok 22159
195: ok 22160
195: ok 22161
195: ok 22162
195: ok 22163
195: ok 22164
195: ok 22165
195: ok 22166
195: ok 22167
195: ok 22168
195: ok 22169
195: ok 22170
195: ok 22171
195: ok 22172
195: ok 22173
195: ok 22174
195: ok 22175
195: ok 22176
195: ok 22177
195: ok 22178
195: ok 22179
195: ok 22180
195: ok 22181
195: ok 22182
195: ok 22183
195: ok 22184
195: ok 22185
195: ok 22186
195: ok 22187
195: ok 22188
195: ok 22189
195: ok 22190
195: ok 22191
195: ok 22192
195: ok 22193
195: ok 22194
195: ok 22195
195: ok 22196
195: ok 22197
195: ok 22198
195: ok 22199
195: ok 22200
195: ok 22201
195: ok 22202
195: ok 22203
195: ok 22204
195: ok 22205
195: ok 22206
195: ok 22207
195: ok 22208
195: ok 22209
195: ok 22210
195: ok 22211
195: ok 22212
195: ok 22213
195: ok 22214
195: ok 22215
195: ok 22216
195: ok 22217
195: ok 22218
195: ok 22219
195: ok 22220
195: ok 22221
195: ok 22222
195: ok 22223
195: ok 22224
195: ok 22225
195: ok 22226
195: ok 22227
195: ok 22228
195: ok 22229
195: ok 22230
195: ok 22231
195: ok 22232
195: ok 22233
195: ok 22234
195: ok 22235
195: ok 22236
195: ok 22237
195: ok 22238
195: ok 22239
195: ok 22240
195: ok 22241
195: ok 22242
195: ok 22243
195: ok 22244
195: ok 22245
195: ok 22246
195: ok 22247
195: ok 22248
195: ok 22249
195: ok 22250
195: ok 22251
195: ok 22252
195: ok 22253
195: ok 22254
195: ok 22255
195: ok 22256
195: ok 22257
195: ok 22258
195: ok 22259
195: ok 22260
195: ok 22261
195: ok 22262
195: ok 22263
195: ok 22264
195: ok 22265
195: ok 22266
195: ok 22267
195: ok 22268
195: ok 22269
195: ok 22270
195: ok 22271
195: ok 22272
195: ok 22273
195: ok 22274
195: ok 22275
195: ok 22276
195: ok 22277
195: ok 22278
195: ok 22279
195: ok 22280
195: ok 22281
195: ok 22282
195: ok 22283
195: ok 22284
195: ok 22285
195: ok 22286
195: ok 22287
195: ok 22288
195: ok 22289
195: ok 22290
195: ok 22291
195: ok 22292
195: ok 22293
195: ok 22294
195: ok 22295
195: ok 22296
195: ok 22297
195: ok 22298
195: ok 22299
195: ok 22300
195: ok 22301
195: ok 22302
195: ok 22303
195: ok 22304
195: ok 22305
195: ok 22306
195: ok 22307
195: ok 22308
195: ok 22309
195: ok 22310
195: ok 22311
195: ok 22312
195: ok 22313
195: ok 22314
195: ok 22315
195: ok 22316
195: ok 22317
195: ok 22318
195: ok 22319
195: ok 22320
195: ok 22321
195: ok 22322
195: ok 22323
195: ok 22324
195: ok 22325
195: ok 22326
195: ok 22327
195: ok 22328
195: ok 22329
195: ok 22330
195: ok 22331
195: ok 22332
195: ok 22333
195: ok 22334
195: ok 22335
195: ok 22336
195: ok 22337
195: ok 22338
195: ok 22339
195: ok 22340
195: ok 22341
195: ok 22342
195: ok 22343
195: ok 22344
195: ok 22345
195: ok 22346
195: ok 22347
195: ok 22348
195: ok 22349
195: ok 22350
195: ok 22351
195: ok 22352
195: ok 22353
195: ok 22354
195: ok 22355
195: ok 22356
195: ok 22357
195: ok 22358
195: ok 22359
195: ok 22360
195: ok 22361
195: ok 22362
195: ok 22363
195: ok 22364
195: ok 22365
195: ok 22366
195: ok 22367
195: ok 22368
195: ok 22369
195: ok 22370
195: ok 22371
195: ok 22372
195: ok 22373
195: ok 22374
195: ok 22375
195: ok 22376
195: ok 22377
195: ok 22378
195: ok 22379
195: ok 22380
195: ok 22381
195: ok 22382
195: ok 22383
195: ok 22384
195: ok 22385
195: ok 22386
195: ok 22387
195: ok 22388
195: ok 22389
195: ok 22390
195: ok 22391
195: ok 22392
195: ok 22393
195: ok 22394
195: ok 22395
195: ok 22396
195: ok 22397
195: ok 22398
195: ok 22399
195: ok 22400
195: ok 22401
195: ok 22402
195: ok 22403
195: ok 22404
195: ok 22405
195: ok 22406
195: ok 22407
195: ok 22408
195: ok 22409
195: ok 22410
195: ok 22411
195: ok 22412
195: ok 22413
195: ok 22414
195: ok 22415
195: ok 22416
195: ok 22417
195: ok 22418
195: ok 22419
195: ok 22420
195: ok 22421
195: ok 22422
195: ok 22423
195: ok 22424
195: ok 22425
195: ok 22426
195: ok 22427
195: ok 22428
195: ok 22429
195: ok 22430
195: ok 22431
195: ok 22432
195: ok 22433
195: ok 22434
195: ok 22435
195: ok 22436
195: ok 22437
195: ok 22438
195: ok 22439
195: ok 22440
195: ok 22441
195: ok 22442
195: ok 22443
195: ok 22444
195: ok 22445
195: ok 22446
195: ok 22447
195: ok 22448
195: ok 22449
195: ok 22450
195: ok 22451
195: ok 22452
195: ok 22453
195: ok 22454
195: ok 22455
195: ok 22456
195: ok 22457
195: ok 22458
195: ok 22459
195: ok 22460
195: ok 22461
195: ok 22462
195: ok 22463
195: ok 22464
195: ok 22465
195: ok 22466
195: ok 22467
195: ok 22468
195: ok 22469
195: ok 22470
195: ok 22471
195: ok 22472
195: ok 22473
195: ok 22474
195: ok 22475
195: ok 22476
195: ok 22477
195: ok 22478
195: ok 22479
195: ok 22480
195: ok 22481
195: ok 22482
195: ok 22483
195: ok 22484
195: ok 22485
195: ok 22486
195: ok 22487
195: ok 22488
195: ok 22489
195: ok 22490
195: ok 22491
195: ok 22492
195: ok 22493
195: ok 22494
195: ok 22495
195: ok 22496
195: ok 22497
195: ok 22498
195: ok 22499
195: ok 22500
195: ok 22501
195: ok 22502
195: ok 22503
195: ok 22504
195: ok 22505
195: ok 22506
195: ok 22507
195: ok 22508
195: ok 22509
195: ok 22510
195: ok 22511
195: ok 22512
195: ok 22513
195: ok 22514
195: ok 22515
195: ok 22516
195: ok 22517
195: ok 22518
195: ok 22519
195: ok 22520
195: ok 22521
195: ok 22522
195: ok 22523
195: ok 22524
195: ok 22525
195: ok 22526
195: ok 22527
195: ok 22528
195: ok 22529
195: ok 22530
195: ok 22531
195: ok 22532
195: ok 22533
195: ok 22534
195: ok 22535
195: ok 22536
195: ok 22537
195: ok 22538
195: ok 22539
195: ok 22540
195: ok 22541
195: ok 22542
195: ok 22543
195: ok 22544
195: ok 22545
195: ok 22546
195: ok 22547
195: ok 22548
195: ok 22549
195: ok 22550
195: ok 22551
195: ok 22552
195: ok 22553
195: ok 22554
195: ok 22555
195: ok 22556
195: ok 22557
195: ok 22558
195: ok 22559
195: ok 22560
195: ok 22561
195: ok 22562
195: ok 22563
195: ok 22564
195: ok 22565
195: ok 22566
195: ok 22567
195: ok 22568
195: ok 22569
195: ok 22570
195: ok 22571
195: ok 22572
195: ok 22573
195: ok 22574
195: ok 22575
195: ok 22576
195: ok 22577
195: ok 22578
195: ok 22579
195: ok 22580
195: ok 22581
195: ok 22582
195: ok 22583
195: ok 22584
195: ok 22585
195: ok 22586
195: ok 22587
195: ok 22588
195: ok 22589
195: ok 22590
195: ok 22591
195: ok 22592
195: ok 22593
195: ok 22594
195: ok 22595
195: ok 22596
195: ok 22597
195: ok 22598
195: ok 22599
195: ok 22600
195: ok 22601
195: ok 22602
195: ok 22603
195: ok 22604
195: ok 22605
195: ok 22606
195: ok 22607
195: ok 22608
195: ok 22609
195: ok 22610
195: ok 22611
195: ok 22612
195: ok 22613
195: ok 22614
195: ok 22615
195: ok 22616
195: ok 22617
195: ok 22618
195: ok 22619
195: ok 22620
195: ok 22621
195: ok 22622
195: ok 22623
195: ok 22624
195: ok 22625
195: ok 22626
195: ok 22627
195: ok 22628
195: ok 22629
195: ok 22630
195: ok 22631
195: ok 22632
195: ok 22633
195: ok 22634
195: ok 22635
195: ok 22636
195: ok 22637
195: ok 22638
195: ok 22639
195: ok 22640
195: ok 22641
195: ok 22642
195: ok 22643
195: ok 22644
195: ok 22645
195: ok 22646
195: ok 22647
195: ok 22648
195: ok 22649
195: ok 22650
195: ok 22651
195: ok 22652
195: ok 22653
195: ok 22654
195: ok 22655
195: ok 22656
195: ok 22657
195: ok 22658
195: ok 22659
195: ok 22660
195: ok 22661
195: ok 22662
195: ok 22663
195: ok 22664
195: ok 22665
195: ok 22666
195: ok 22667
195: ok 22668
195: ok 22669
195: ok 22670
195: ok 22671
195: ok 22672
195: ok 22673
195: ok 22674
195: ok 22675
195: ok 22676
195: ok 22677
195: ok 22678
195: ok 22679
195: ok 22680
195: ok 22681
195: ok 22682
195: ok 22683
195: ok 22684
195: ok 22685
195: ok 22686
195: ok 22687
195: ok 22688
195: ok 22689
195: ok 22690
195: ok 22691
195: ok 22692
195: ok 22693
195: ok 22694
195: ok 22695
195: ok 22696
195: ok 22697
195: ok 22698
195: ok 22699
195: ok 22700
195: ok 22701
195: ok 22702
195: ok 22703
195: ok 22704
195: ok 22705
195: ok 22706
195: ok 22707
195: ok 22708
195: ok 22709
195: ok 22710
195: ok 22711
195: ok 22712
195: ok 22713
195: ok 22714
195: ok 22715
195: ok 22716
195: ok 22717
195: ok 22718
195: ok 22719
195: ok 22720
195: ok 22721
195: ok 22722
195: ok 22723
195: ok 22724
195: ok 22725
195: ok 22726
195: ok 22727
195: ok 22728
195: ok 22729
195: ok 22730
195: ok 22731
195: ok 22732
195: ok 22733
195: ok 22734
195: ok 22735
195: ok 22736
195: ok 22737
195: ok 22738
195: ok 22739
195: ok 22740
195: ok 22741
195: ok 22742
195: ok 22743
195: ok 22744
195: ok 22745
195: ok 22746
195: ok 22747
195: ok 22748
195: ok 22749
195: ok 22750
195: ok 22751
195: ok 22752
195: ok 22753
195: ok 22754
195: ok 22755
195: ok 22756
195: ok 22757
195: ok 22758
195: ok 22759
195: ok 22760
195: ok 22761
195: ok 22762
195: ok 22763
195: ok 22764
195: ok 22765
195: ok 22766
195: ok 22767
195: ok 22768
195: ok 22769
195: ok 22770
195: ok 22771
195: ok 22772
195: ok 22773
195: ok 22774
195: ok 22775
195: ok 22776
195: ok 22777
195: ok 22778
195: ok 22779
195: ok 22780
195: ok 22781
195: ok 22782
195: ok 22783
195: ok 22784
195: ok 22785
195: ok 22786
195: ok 22787
195: ok 22788
195: ok 22789
195: ok 22790
195: ok 22791
195: ok 22792
195: ok 22793
195: ok 22794
195: ok 22795
195: ok 22796
195: ok 22797
195: ok 22798
195: ok 22799
195: ok 22800
195: ok 22801
195: ok 22802
195: ok 22803
195: ok 22804
195: ok 22805
195: ok 22806
195: ok 22807
195: ok 22808
195: ok 22809
195: ok 22810
195: ok 22811
195: ok 22812
195: ok 22813
195: ok 22814
195: ok 22815
195: ok 22816
195: ok 22817
195: ok 22818
195: ok 22819
195: ok 22820
195: ok 22821
195: ok 22822
195: ok 22823
195: ok 22824
195: ok 22825
195: ok 22826
195: ok 22827
195: ok 22828
195: ok 22829
195: ok 22830
195: ok 22831
195: ok 22832
195: ok 22833
195: ok 22834
195: ok 22835
195: ok 22836
195: ok 22837
195: ok 22838
195: ok 22839
195: ok 22840
195: ok 22841
195: ok 22842
195: ok 22843
195: ok 22844
195: ok 22845
195: ok 22846
195: ok 22847
195: ok 22848
195: ok 22849
195: ok 22850
195: ok 22851
195: ok 22852
195: ok 22853
195: ok 22854
195: ok 22855
195: ok 22856
195: ok 22857
195: ok 22858
195: ok 22859
195: ok 22860
195: ok 22861
195: ok 22862
195: ok 22863
195: ok 22864
195: ok 22865
195: ok 22866
195: ok 22867
195: ok 22868
195: ok 22869
195: ok 22870
195: ok 22871
195: ok 22872
195: ok 22873
195: ok 22874
195: ok 22875
195: ok 22876
195: ok 22877
195: ok 22878
195: ok 22879
195: ok 22880
195: ok 22881
195: ok 22882
195: ok 22883
195: ok 22884
195: ok 22885
195: ok 22886
195: ok 22887
195: ok 22888
195: ok 22889
195: ok 22890
195: ok 22891
195: ok 22892
195: ok 22893
195: ok 22894
195: ok 22895
195: ok 22896
195: ok 22897
195: ok 22898
195: ok 22899
195: ok 22900
195: ok 22901
195: ok 22902
195: ok 22903
195: ok 22904
195: ok 22905
195: ok 22906
195: ok 22907
195: ok 22908
195: ok 22909
195: ok 22910
195: ok 22911
195: ok 22912
195: ok 22913
195: ok 22914
195: ok 22915
195: ok 22916
195: ok 22917
195: ok 22918
195: ok 22919
195: ok 22920
195: ok 22921
195: ok 22922
195: ok 22923
195: ok 22924
195: ok 22925
195: ok 22926
195: ok 22927
195: ok 22928
195: ok 22929
195: ok 22930
195: ok 22931
195: ok 22932
195: ok 22933
195: ok 22934
195: ok 22935
195: ok 22936
195: ok 22937
195: ok 22938
195: ok 22939
195: ok 22940
195: ok 22941
195: ok 22942
195: ok 22943
195: ok 22944
195: ok 22945
195: ok 22946
195: ok 22947
195: ok 22948
195: ok 22949
195: ok 22950
195: ok 22951
195: ok 22952
195: ok 22953
195: ok 22954
195: ok 22955
195: ok 22956
195: ok 22957
195: ok 22958
195: ok 22959
195: ok 22960
195: ok 22961
195: ok 22962
195: ok 22963
195: ok 22964
195: ok 22965
195: ok 22966
195: ok 22967
195: ok 22968
195: ok 22969
195: ok 22970
195: ok 22971
195: ok 22972
195: ok 22973
195: ok 22974
195: ok 22975
195: ok 22976
195: ok 22977
195: ok 22978
195: ok 22979
195: ok 22980
195: ok 22981
195: ok 22982
195: ok 22983
195: ok 22984
195: ok 22985
195: ok 22986
195: ok 22987
195: ok 22988
195: ok 22989
195: ok 22990
195: ok 22991
195: ok 22992
195: ok 22993
195: ok 22994
195: ok 22995
195: ok 22996
195: ok 22997
195: ok 22998
195: ok 22999
195: ok 23000
195: # math: passed testDistancesAnglesOrthogonality
195: 1..23000
195: # math: all tests are successful
181: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02)
181: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00)
181: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00)
181: torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01)
181: oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42)
181: vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00)
181: electro ( 0.047, -1.041, 0.262) ( 0.047, -1.041, 0.262) ( 0.00, 0.00, 0.00)
181: 13 ( 2.757, -5.629, 1.087) ( 2.764, -5.622, 1.091) ( 0.25, 0.13, 0.32)
181: bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01)
181: angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00)
181: strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00)
181: torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02)
181: oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00)
181: vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00)
181: electro ( 0.396, 0.611, -0.010) ( 0.396, 0.611, -0.010) ( 0.00, 0.00, 0.00)
181: 14 ( -1.335, -2.141, 0.084) ( -1.328, -2.134, 0.089) ( 0.50, 0.31, 0.04)
181: bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02)
181: angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00)
181: strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00)
181: torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01)
181: oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00)
181: vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00)
181: electro ( -0.806, 0.290, -0.101) ( -0.806, 0.290, -0.101) ( 0.00, 0.00, 0.00)
181: 15 ( 3.031, -0.230, 0.341) ( 3.037, -0.223, 0.340) ( 0.22, 0.15, 0.03)
181: bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01)
181: angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00)
181: strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00)
181: torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01)
181: oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00)
181: vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00)
181: electro ( 1.026, -0.090, 0.154) ( 1.026, -0.090, 0.154) ( 0.00, 0.00, 0.00)
181: 16 ( 12.370, 1.930, 0.944) ( 12.375, 1.941, 0.966) ( 0.04, 0.55, 2.13)
181: bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03)
181: angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00)
181: strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00)
181: torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01)
181: oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13)
181: vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00)
181: electro ( -0.154, 1.229, -0.132) ( -0.154, 1.229, -0.132) ( 0.00, 0.00, 0.00)
181: 17 (-13.450, 41.014, -7.667) (-13.439, 41.016, -7.711) ( 0.08, 0.00, 0.58)
181: bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02)
181: angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00)
181: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00)
181: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02)
181: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03)
188/229 Test #195: test_math_2 ...................... Passed 1.73 sec
test 196
Start 196: test_math_3
196: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "math" "3"
196: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
196: Environment variables:
196: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
196: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
196: Test timeout computed to be: 1500
196: # math: repeating each test 1000 times
196: # Testing MMFF94 Force Field...
196: # math: entering testInversion
196: ok 1
196: ok 2
196: ok 3
196: ok 4
196: ok 5
196: ok 6
196: ok 7
196: ok 8
196: ok 9
196: ok 10
196: ok 11
196: ok 12
196: ok 13
196: ok 14
196: ok 15
196: ok 16
196: ok 17
196: ok 18
196: ok 19
196: ok 20
196: ok 21
196: ok 22
196: ok 23
196: ok 24
196: ok 25
196: ok 26
196: ok 27
196: ok 28
196: ok 29
196: ok 30
196: ok 31
196: ok 32
196: ok 33
196: ok 34
196: ok 35
196: ok 36
196: ok 37
196: ok 38
196: ok 39
196: ok 40
196: ok 41
196: ok 42
196: ok 43
196: ok 44
196: ok 45
196: ok 46
196: ok 47
196: ok 48
196: ok 49
196: ok 50
196: ok 51
196: ok 52
196: ok 53
196: ok 54
196: ok 55
196: ok 56
196: ok 57
196: ok 58
196: ok 59
196: ok 60
196: ok 61
196: ok 62
196: ok 63
196: ok 64
196: ok 65
196: ok 66
196: ok 67
196: ok 68
196: ok 69
196: ok 70
196: ok 71
196: ok 72
196: ok 73
196: ok 74
196: ok 75
196: ok 76
196: ok 77
196: ok 78
196: ok 79
196: ok 80
196: ok 81
196: ok 82
196: ok 83
196: ok 84
196: ok 85
196: ok 86
196: ok 87
196: ok 88
196: ok 89
196: ok 90
196: ok 91
196: ok 92
196: ok 93
196: ok 94
196: ok 95
196: ok 96
196: ok 97
196: ok 98
196: ok 99
196: ok 100
196: ok 101
196: ok 102
196: ok 103
196: ok 104
196: ok 105
196: ok 106
196: ok 107
196: ok 108
196: ok 109
196: ok 110
196: ok 111
196: ok 112
196: ok 113
196: ok 114
196: ok 115
196: ok 116
196: ok 117
196: ok 118
196: ok 119
196: ok 120
196: ok 121
196: ok 122
196: ok 123
196: ok 124
196: ok 125
196: ok 126
196: ok 127
196: ok 128
196: ok 129
196: ok 130
196: ok 131
196: ok 132
196: ok 133
196: ok 134
196: ok 135
196: ok 136
196: ok 137
196: ok 138
196: ok 139
196: ok 140
196: ok 141
196: ok 142
196: ok 143
196: ok 144
196: ok 145
196: ok 146
196: ok 147
196: ok 148
196: ok 149
196: ok 150
196: ok 151
196: ok 152
196: ok 153
196: ok 154
196: ok 155
196: ok 156
196: ok 157
196: ok 158
196: ok 159
196: ok 160
196: ok 161
196: ok 162
196: ok 163
196: ok 164
196: ok 165
196: ok 166
196: ok 167
196: ok 168
196: ok 169
196: ok 170
196: ok 171
196: ok 172
196: ok 173
196: ok 174
196: ok 175
196: ok 176
196: ok 177
196: ok 178
196: ok 179
196: ok 180
196: ok 181
196: ok 182
196: ok 183
196: ok 184
196: ok 185
196: ok 186
196: ok 187
196: ok 188
196: ok 189
196: ok 190
196: ok 191
196: ok 192
196: ok 193
196: ok 194
196: ok 195
196: ok 196
196: ok 197
196: ok 198
196: ok 199
196: ok 200
196: ok 201
196: ok 202
196: ok 203
196: ok 204
196: ok 205
196: ok 206
196: ok 207
196: ok 208
196: ok 209
196: ok 210
196: ok 211
196: ok 212
196: ok 213
196: ok 214
196: ok 215
196: ok 216
196: ok 217
196: ok 218
196: ok 219
196: ok 220
196: ok 221
196: ok 222
196: ok 223
196: ok 224
196: ok 225
196: ok 226
196: ok 227
196: ok 228
196: ok 229
196: ok 230
196: ok 231
196: ok 232
196: ok 233
196: ok 234
196: ok 235
196: ok 236
196: ok 237
196: ok 238
196: ok 239
196: ok 240
196: ok 241
196: ok 242
196: ok 243
196: ok 244
196: ok 245
196: ok 246
196: ok 247
196: ok 248
196: ok 249
196: ok 250
196: ok 251
196: ok 252
196: ok 253
196: ok 254
196: ok 255
196: ok 256
196: ok 257
196: ok 258
196: ok 259
196: ok 260
196: ok 261
196: ok 262
196: ok 263
196: ok 264
196: ok 265
196: ok 266
196: ok 267
196: ok 268
196: ok 269
196: ok 270
196: ok 271
196: ok 272
196: ok 273
196: ok 274
196: ok 275
196: ok 276
196: ok 277
196: ok 278
196: ok 279
196: ok 280
196: ok 281
196: ok 282
196: ok 283
196: ok 284
196: ok 285
196: ok 286
196: ok 287
196: ok 288
196: ok 289
196: ok 290
196: ok 291
196: ok 292
196: ok 293
196: ok 294
196: ok 295
196: ok 296
196: ok 297
196: ok 298
196: ok 299
196: ok 300
196: ok 301
196: ok 302
196: ok 303
196: ok 304
196: ok 305
196: ok 306
196: ok 307
196: ok 308
196: ok 309
196: ok 310
196: ok 311
196: ok 312
196: ok 313
196: ok 314
196: ok 315
196: ok 316
196: ok 317
196: ok 318
196: ok 319
196: ok 320
196: ok 321
196: ok 322
196: ok 323
196: ok 324
196: ok 325
196: ok 326
196: ok 327
196: ok 328
196: ok 329
196: ok 330
196: ok 331
196: ok 332
196: ok 333
196: ok 334
196: ok 335
196: ok 336
196: ok 337
196: ok 338
196: ok 339
196: ok 340
196: ok 341
196: ok 342
196: ok 343
196: ok 344
196: ok 345
196: ok 346
196: ok 347
196: ok 348
196: ok 349
196: ok 350
196: ok 351
196: ok 352
196: ok 353
196: ok 354
196: ok 355
196: ok 356
196: ok 357
196: ok 358
196: ok 359
196: ok 360
196: ok 361
196: ok 362
196: ok 363
196: ok 364
196: ok 365
196: ok 366
196: ok 367
196: ok 368
196: ok 369
196: ok 370
196: ok 371
196: ok 372
196: ok 373
196: ok 374
196: ok 375
196: ok 376
196: ok 377
196: ok 378
196: ok 379
196: ok 380
196: ok 381
196: ok 382
196: ok 383
196: ok 384
196: ok 385
196: ok 386
196: ok 387
196: ok 388
196: ok 389
196: ok 390
196: ok 391
196: ok 392
196: ok 393
196: ok 394
196: ok 395
196: ok 396
196: ok 397
196: ok 398
196: ok 399
196: ok 400
196: ok 401
196: ok 402
196: ok 403
196: ok 404
196: ok 405
196: ok 406
196: ok 407
196: ok 408
196: ok 409
196: ok 410
196: ok 411
196: ok 412
196: ok 413
196: ok 414
196: ok 415
196: ok 416
196: ok 417
196: ok 418
196: ok 419
196: ok 420
196: ok 421
196: ok 422
196: ok 423
196: ok 424
196: ok 425
196: ok 426
196: ok 427
196: ok 428
196: ok 429
196: ok 430
196: ok 431
196: ok 432
196: ok 433
196: ok 434
196: ok 435
196: ok 436
196: ok 437
196: ok 438
196: ok 439
196: ok 440
196: ok 441
196: ok 442
196: ok 443
196: ok 444
196: ok 445
196: ok 446
196: ok 447
196: ok 448
196: ok 449
196: ok 450
196: ok 451
196: ok 452
196: ok 453
196: ok 454
196: ok 455
196: ok 456
196: ok 457
196: ok 458
196: ok 459
196: ok 460
196: ok 461
196: ok 462
196: ok 463
196: ok 464
196: ok 465
196: ok 466
196: ok 467
196: ok 468
196: ok 469
196: ok 470
196: ok 471
196: ok 472
196: ok 473
196: ok 474
196: ok 475
196: ok 476
196: ok 477
196: ok 478
196: ok 479
196: ok 480
196: ok 481
196: ok 482
196: ok 483
196: ok 484
196: ok 485
196: ok 486
196: ok 487
196: ok 488
196: ok 489
196: ok 490
196: ok 491
196: ok 492
196: ok 493
196: ok 494
196: ok 495
196: ok 496
196: ok 497
196: ok 498
196: ok 499
196: ok 500
196: ok 501
196: ok 502
196: ok 503
196: ok 504
196: ok 505
196: ok 506
196: ok 507
196: ok 508
196: ok 509
196: ok 510
196: ok 511
196: ok 512
196: ok 513
196: ok 514
196: ok 515
196: ok 516
196: ok 517
196: ok 518
196: ok 519
196: ok 520
196: ok 521
196: ok 522
196: ok 523
196: ok 524
196: ok 525
196: ok 526
196: ok 527
196: ok 528
196: ok 529
196: ok 530
196: ok 531
196: ok 532
196: ok 533
196: ok 534
196: ok 535
196: ok 536
196: ok 537
196: ok 538
196: ok 539
196: ok 540
196: ok 541
196: ok 542
196: ok 543
196: ok 544
196: ok 545
196: ok 546
196: ok 547
196: ok 548
196: ok 549
196: ok 550
196: ok 551
196: ok 552
196: ok 553
196: ok 554
196: ok 555
196: ok 556
196: ok 557
196: ok 558
196: ok 559
196: ok 560
196: ok 561
196: ok 562
196: ok 563
196: ok 564
196: ok 565
196: ok 566
196: ok 567
196: ok 568
196: ok 569
196: ok 570
196: ok 571
196: ok 572
196: ok 573
196: ok 574
196: ok 575
196: ok 576
196: ok 577
196: ok 578
196: ok 579
196: ok 580
196: ok 581
196: ok 582
196: ok 583
196: ok 584
196: ok 585
196: ok 586
196: ok 587
196: ok 588
196: ok 589
196: ok 590
196: ok 591
196: ok 592
196: ok 593
196: ok 594
196: ok 595
196: ok 596
196: ok 597
196: ok 598
196: ok 599
196: ok 600
196: ok 601
196: ok 602
196: ok 603
196: ok 604
196: ok 605
196: ok 606
196: ok 607
196: ok 608
196: ok 609
196: ok 610
196: ok 611
196: ok 612
196: ok 613
196: ok 614
196: ok 615
196: ok 616
196: ok 617
196: ok 618
196: ok 619
196: ok 620
196: ok 621
196: ok 622
196: ok 623
196: ok 624
196: ok 625
196: ok 626
196: ok 627
196: ok 628
196: ok 629
196: ok 630
196: ok 631
196: ok 632
196: ok 633
196: ok 634
196: ok 635
196: ok 636
196: ok 637
196: ok 638
196: ok 639
196: ok 640
196: ok 641
196: ok 642
196: ok 643
196: ok 644
196: ok 645
196: ok 646
196: ok 647
196: ok 648
196: ok 649
196: ok 650
196: ok 651
196: ok 652
196: ok 653
196: ok 654
196: ok 655
196: ok 656
196: ok 657
196: ok 658
196: ok 659
196: ok 660
196: ok 661
196: ok 662
196: ok 663
196: ok 664
196: ok 665
196: ok 666
196: ok 667
196: ok 668
196: ok 669
196: ok 670
196: ok 671
196: ok 672
196: ok 673
196: ok 674
196: ok 675
196: ok 676
196: ok 677
196: ok 678
196: ok 679
196: ok 680
196: ok 681
196: ok 682
196: ok 683
196: ok 684
196: ok 685
196: ok 686
196: ok 687
196: ok 688
196: ok 689
196: ok 690
196: ok 691
196: ok 692
196: ok 693
196: ok 694
196: ok 695
196: ok 696
196: ok 697
196: ok 698
196: ok 699
196: ok 700
196: ok 701
196: ok 702
196: ok 703
196: ok 704
196: ok 705
196: ok 706
196: ok 707
196: ok 708
196: ok 709
196: ok 710
196: ok 711
196: ok 712
196: ok 713
196: ok 714
196: ok 715
196: ok 716
196: ok 717
196: ok 718
196: ok 719
196: ok 720
196: ok 721
196: ok 722
196: ok 723
196: ok 724
196: ok 725
196: ok 726
196: ok 727
196: ok 728
196: ok 729
196: ok 730
196: ok 731
196: ok 732
196: ok 733
196: ok 734
196: ok 735
196: ok 736
196: ok 737
196: ok 738
196: ok 739
196: ok 740
196: ok 741
196: ok 742
196: ok 743
196: ok 744
196: ok 745
196: ok 746
196: ok 747
196: ok 748
196: ok 749
196: ok 750
196: ok 751
196: ok 752
196: ok 753
196: ok 754
196: ok 755
196: ok 756
196: ok 757
196: ok 758
196: ok 759
196: ok 760
196: ok 761
196: ok 762
196: ok 763
196: ok 764
196: ok 765
196: ok 766
196: ok 767
196: ok 768
196: ok 769
196: ok 770
196: ok 771
196: ok 772
196: ok 773
196: ok 774
196: ok 775
196: ok 776
196: ok 777
196: ok 778
196: ok 779
196: ok 780
196: ok 781
196: ok 782
196: ok 783
196: ok 784
196: ok 785
196: ok 786
196: ok 787
196: ok 788
196: ok 789
196: ok 790
196: ok 791
196: ok 792
196: ok 793
196: ok 794
196: ok 795
196: ok 796
196: ok 797
196: ok 798
196: ok 799
196: ok 800
196: ok 801
196: ok 802
196: ok 803
196: ok 804
196: ok 805
196: ok 806
196: ok 807
196: ok 808
196: ok 809
196: ok 810
196: ok 811
196: ok 812
196: ok 813
196: ok 814
196: ok 815
196: ok 816
196: ok 817
196: ok 818
196: ok 819
196: ok 820
196: ok 821
196: ok 822
196: ok 823
196: ok 824
196: ok 825
196: ok 826
196: ok 827
196: ok 828
196: ok 829
196: ok 830
196: ok 831
196: ok 832
196: ok 833
196: ok 834
196: ok 835
196: ok 836
196: ok 837
196: ok 838
196: ok 839
196: ok 840
196: ok 841
196: ok 842
196: ok 843
196: ok 844
196: ok 845
196: ok 846
196: ok 847
196: ok 848
196: ok 849
196: ok 850
196: ok 851
196: ok 852
196: ok 853
196: ok 854
196: ok 855
196: ok 856
196: ok 857
196: ok 858
196: ok 859
196: ok 860
196: ok 861
196: ok 862
196: ok 863
196: ok 864
196: ok 865
196: ok 866
196: ok 867
196: ok 868
196: ok 869
196: ok 870
196: ok 871
196: ok 872
196: ok 873
196: ok 874
196: ok 875
196: ok 876
196: ok 877
196: ok 878
196: ok 879
196: ok 880
196: ok 881
196: ok 882
196: ok 883
196: ok 884
196: ok 885
196: ok 886
196: ok 887
196: ok 888
196: ok 889
196: ok 890
196: ok 891
196: ok 892
196: ok 893
196: ok 894
196: ok 895
196: ok 896
196: ok 897
196: ok 898
196: ok 899
196: ok 900
196: ok 901
196: ok 902
196: ok 903
196: ok 904
196: ok 905
196: ok 906
196: ok 907
196: ok 908
196: ok 909
196: ok 910
196: ok 911
196: ok 912
196: ok 913
196: ok 914
196: ok 915
196: ok 916
196: ok 917
196: ok 918
196: ok 919
196: ok 920
196: ok 921
196: ok 922
196: ok 923
196: ok 924
196: ok 925
196: ok 926
196: ok 927
196: ok 928
196: ok 929
196: ok 930
196: ok 931
196: ok 932
196: ok 933
196: ok 934
196: ok 935
196: ok 936
196: ok 937
196: ok 938
196: ok 939
196: ok 940
196: ok 941
196: ok 942
196: ok 943
196: ok 944
196: ok 945
196: ok 946
196: ok 947
196: ok 948
196: ok 949
196: ok 950
196: ok 951
196: ok 952
196: ok 953
196: ok 954
196: ok 955
196: ok 956
196: ok 957
196: ok 958
196: ok 959
196: ok 960
196: ok 961
196: ok 962
196: ok 963
196: ok 964
196: ok 965
196: ok 966
196: ok 967
196: ok 968
196: ok 969
196: ok 970
196: ok 971
196: ok 972
196: ok 973
196: ok 974
196: ok 975
196: ok 976
196: ok 977
196: ok 978
196: ok 979
196: ok 980
196: ok 981
196: ok 982
196: ok 983
196: ok 984
196: ok 985
196: ok 986
196: ok 987
196: ok 988
196: ok 989
196: ok 990
196: ok 991
196: ok 992
196: ok 993
196: ok 994
196: ok 995
196: ok 996
196: ok 997
196: ok 998
196: ok 999
196: ok 1000
196: # math: passed testInversion
196: 1..1000
196: # math: all tests are successful
189/229 Test #196: test_math_3 ...................... Passed 0.09 sec
test 197
Start 197: test_math_4
197: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "math" "4"
197: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
197: Environment variables:
197: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
197: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
197: Test timeout computed to be: 1500
197: # math: repeating each test 1000 times
197: # Testing MMFF94 Force Field...
197: # math: entering testEigenvalues
197: ok 1
197: ok 2
197: ok 3
197: ok 4
197: ok 5
197: ok 6
197: ok 7
197: ok 8
197: ok 9
197: ok 10
197: ok 11
197: ok 12
197: ok 13
197: ok 14
197: ok 15
197: ok 16
197: ok 17
197: ok 18
197: ok 19
197: ok 20
197: ok 21
197: ok 22
197: ok 23
197: ok 24
197: ok 25
197: ok 26
197: ok 27
197: ok 28
197: ok 29
197: ok 30
197: ok 31
197: ok 32
197: ok 33
197: ok 34
197: ok 35
197: ok 36
197: ok 37
197: ok 38
197: ok 39
197: ok 40
197: ok 41
197: ok 42
197: ok 43
197: ok 44
197: ok 45
197: ok 46
197: ok 47
197: ok 48
197: ok 49
197: ok 50
197: ok 51
197: ok 52
197: ok 53
197: ok 54
197: ok 55
197: ok 56
197: ok 57
197: ok 58
197: ok 59
197: ok 60
197: ok 61
197: ok 62
197: ok 63
197: ok 64
197: ok 65
197: ok 66
197: ok 67
197: ok 68
197: ok 69
197: ok 70
197: ok 71
197: ok 72
197: ok 73
197: ok 74
197: ok 75
197: ok 76
197: ok 77
197: ok 78
197: ok 79
197: ok 80
197: ok 81
197: ok 82
197: ok 83
197: ok 84
197: ok 85
197: ok 86
197: ok 87
197: ok 88
197: ok 89
197: ok 90
197: ok 91
197: ok 92
197: ok 93
197: ok 94
197: ok 95
197: ok 96
197: ok 97
197: ok 98
197: ok 99
197: ok 100
197: ok 101
197: ok 102
197: ok 103
197: ok 104
197: ok 105
197: ok 106
197: ok 107
197: ok 108
197: ok 109
197: ok 110
197: ok 111
197: ok 112
197: ok 113
197: ok 114
197: ok 115
197: ok 116
197: ok 117
197: ok 118
197: ok 119
197: ok 120
197: ok 121
197: ok 122
197: ok 123
197: ok 124
197: ok 125
197: ok 126
197: ok 127
197: ok 128
197: ok 129
197: ok 130
197: ok 131
197: ok 132
197: ok 133
197: ok 134
197: ok 135
197: ok 136
197: ok 137
197: ok 138
197: ok 139
197: ok 140
197: ok 141
197: ok 142
197: ok 143
197: ok 144
197: ok 145
197: ok 146
197: ok 147
197: ok 148
197: ok 149
197: ok 150
197: ok 151
197: ok 152
197: ok 153
197: ok 154
197: ok 155
197: ok 156
197: ok 157
197: ok 158
197: ok 159
197: ok 160
197: ok 161
197: ok 162
197: ok 163
197: ok 164
197: ok 165
197: ok 166
197: ok 167
197: ok 168
197: ok 169
197: ok 170
197: ok 171
197: ok 172
197: ok 173
197: ok 174
197: ok 175
197: ok 176
197: ok 177
197: ok 178
197: ok 179
197: ok 180
197: ok 181
197: ok 182
197: ok 183
197: ok 184
197: ok 185
197: ok 186
197: ok 187
197: ok 188
197: ok 189
197: ok 190
197: ok 191
197: ok 192
197: ok 193
197: ok 194
197: ok 195
197: ok 196
197: ok 197
197: ok 198
197: ok 199
197: ok 200
197: ok 201
197: ok 202
197: ok 203
197: ok 204
197: ok 205
197: ok 206
197: ok 207
197: ok 208
197: ok 209
197: ok 210
197: ok 211
197: ok 212
197: ok 213
197: ok 214
197: ok 215
197: ok 216
197: ok 217
197: ok 218
197: ok 219
197: ok 220
197: ok 221
197: ok 222
197: ok 223
197: ok 224
197: ok 225
197: ok 226
197: ok 227
197: ok 228
197: ok 229
197: ok 230
197: ok 231
197: ok 232
197: ok 233
197: ok 234
197: ok 235
197: ok 236
197: ok 237
197: ok 238
197: ok 239
197: ok 240
197: ok 241
197: ok 242
197: ok 243
197: ok 244
197: ok 245
197: ok 246
197: ok 247
197: ok 248
197: ok 249
197: ok 250
197: ok 251
197: ok 252
197: ok 253
197: ok 254
197: ok 255
197: ok 256
197: ok 257
197: ok 258
197: ok 259
197: ok 260
197: ok 261
197: ok 262
197: ok 263
197: ok 264
197: ok 265
197: ok 266
197: ok 267
197: ok 268
197: ok 269
197: ok 270
197: ok 271
197: ok 272
197: ok 273
197: ok 274
197: ok 275
197: ok 276
197: ok 277
197: ok 278
197: ok 279
197: ok 280
197: ok 281
197: ok 282
197: ok 283
197: ok 284
197: ok 285
197: ok 286
197: ok 287
197: ok 288
197: ok 289
197: ok 290
197: ok 291
197: ok 292
197: ok 293
197: ok 294
197: ok 295
197: ok 296
197: ok 297
197: ok 298
197: ok 299
197: ok 300
197: ok 301
197: ok 302
197: ok 303
197: ok 304
197: ok 305
197: ok 306
197: ok 307
197: ok 308
197: ok 309
197: ok 310
197: ok 311
197: ok 312
197: ok 313
197: ok 314
197: ok 315
197: ok 316
197: ok 317
197: ok 318
197: ok 319
197: ok 320
197: ok 321
197: ok 322
197: ok 323
197: ok 324
197: ok 325
197: ok 326
197: ok 327
197: ok 328
197: ok 329
197: ok 330
197: ok 331
197: ok 332
197: ok 333
197: ok 334
197: ok 335
197: ok 336
197: ok 337
197: ok 338
197: ok 339
197: ok 340
197: ok 341
197: ok 342
197: ok 343
197: ok 344
197: ok 345
197: ok 346
197: ok 347
197: ok 348
197: ok 349
197: ok 350
197: ok 351
197: ok 352
197: ok 353
197: ok 354
197: ok 355
197: ok 356
197: ok 357
197: ok 358
197: ok 359
197: ok 360
197: ok 361
197: ok 362
197: ok 363
197: ok 364
197: ok 365
197: ok 366
197: ok 367
197: ok 368
197: ok 369
197: ok 370
197: ok 371
197: ok 372
197: ok 373
197: ok 374
197: ok 375
197: ok 376
197: ok 377
197: ok 378
197: ok 379
197: ok 380
197: ok 381
197: ok 382
197: ok 383
197: ok 384
197: ok 385
197: ok 386
197: ok 387
197: ok 388
197: ok 389
197: ok 390
197: ok 391
197: ok 392
197: ok 393
197: ok 394
197: ok 395
197: ok 396
197: ok 397
197: ok 398
197: ok 399
197: ok 400
197: ok 401
197: ok 402
197: ok 403
197: ok 404
197: ok 405
197: ok 406
197: ok 407
197: ok 408
197: ok 409
197: ok 410
197: ok 411
197: ok 412
197: ok 413
197: ok 414
197: ok 415
197: ok 416
197: ok 417
197: ok 418
197: ok 419
197: ok 420
197: ok 421
197: ok 422
197: ok 423
197: ok 424
197: ok 425
197: ok 426
197: ok 427
197: ok 428
197: ok 429
197: ok 430
197: ok 431
197: ok 432
197: ok 433
197: ok 434
197: ok 435
197: ok 436
197: ok 437
197: ok 438
197: ok 439
197: ok 440
197: ok 441
197: ok 442
197: ok 443
197: ok 444
197: ok 445
197: ok 446
197: ok 447
197: ok 448
197: ok 449
197: ok 450
197: ok 451
197: ok 452
197: ok 453
197: ok 454
197: ok 455
197: ok 456
197: ok 457
197: ok 458
197: ok 459
197: ok 460
197: ok 461
197: ok 462
197: ok 463
197: ok 464
197: ok 465
197: ok 466
197: ok 467
197: ok 468
197: ok 469
197: ok 470
197: ok 471
197: ok 472
197: ok 473
197: ok 474
197: ok 475
197: ok 476
197: ok 477
197: ok 478
197: ok 479
197: ok 480
197: ok 481
197: ok 482
197: ok 483
197: ok 484
197: ok 485
197: ok 486
197: ok 487
197: ok 488
197: ok 489
197: ok 490
197: ok 491
197: ok 492
197: ok 493
197: ok 494
197: ok 495
197: ok 496
197: ok 497
197: ok 498
197: ok 499
197: ok 500
197: ok 501
197: ok 502
197: ok 503
197: ok 504
197: ok 505
197: ok 506
197: ok 507
197: ok 508
197: ok 509
197: ok 510
197: ok 511
197: ok 512
197: ok 513
197: ok 514
197: ok 515
197: ok 516
197: ok 517
197: ok 518
197: ok 519
197: ok 520
197: ok 521
197: ok 522
197: ok 523
197: ok 524
197: ok 525
197: ok 526
197: ok 527
197: ok 528
197: ok 529
197: ok 530
197: ok 531
197: ok 532
197: ok 533
197: ok 534
197: ok 535
197: ok 536
197: ok 537
197: ok 538
197: ok 539
197: ok 540
197: ok 541
197: ok 542
197: ok 543
197: ok 544
197: ok 545
197: ok 546
197: ok 547
197: ok 548
197: ok 549
197: ok 550
197: ok 551
197: ok 552
197: ok 553
197: ok 554
197: ok 555
197: ok 556
197: ok 557
197: ok 558
197: ok 559
197: ok 560
197: ok 561
197: ok 562
197: ok 563
197: ok 564
197: ok 565
197: ok 566
197: ok 567
197: ok 568
197: ok 569
197: ok 570
197: ok 571
197: ok 572
197: ok 573
197: ok 574
197: ok 575
197: ok 576
197: ok 577
197: ok 578
197: ok 579
197: ok 580
197: ok 581
197: ok 582
197: ok 583
197: ok 584
197: ok 585
197: ok 586
197: ok 587
197: ok 588
197: ok 589
197: ok 590
197: ok 591
197: ok 592
197: ok 593
197: ok 594
197: ok 595
197: ok 596
197: ok 597
197: ok 598
197: ok 599
197: ok 600
197: ok 601
197: ok 602
197: ok 603
197: ok 604
197: ok 605
197: ok 606
197: ok 607
197: ok 608
197: ok 609
197: ok 610
197: ok 611
197: ok 612
197: ok 613
197: ok 614
197: ok 615
197: ok 616
197: ok 617
197: ok 618
197: ok 619
197: ok 620
197: ok 621
197: ok 622
197: ok 623
197: ok 624
197: ok 625
197: ok 626
197: ok 627
197: ok 628
197: ok 629
197: ok 630
197: ok 631
197: ok 632
197: ok 633
197: ok 634
197: ok 635
197: ok 636
197: ok 637
197: ok 638
197: ok 639
197: ok 640
197: ok 641
197: ok 642
197: ok 643
197: ok 644
197: ok 645
197: ok 646
197: ok 647
197: ok 648
197: ok 649
197: ok 650
197: ok 651
197: ok 652
197: ok 653
197: ok 654
197: ok 655
197: ok 656
197: ok 657
197: ok 658
197: ok 659
197: ok 660
197: ok 661
197: ok 662
197: ok 663
197: ok 664
197: ok 665
197: ok 666
197: ok 667
197: ok 668
197: ok 669
197: ok 670
197: ok 671
197: ok 672
197: ok 673
197: ok 674
197: ok 675
197: ok 676
197: ok 677
197: ok 678
197: ok 679
197: ok 680
197: ok 681
197: ok 682
197: ok 683
197: ok 684
197: ok 685
197: ok 686
197: ok 687
197: ok 688
197: ok 689
197: ok 690
197: ok 691
197: ok 692
197: ok 693
197: ok 694
197: ok 695
197: ok 696
197: ok 697
197: ok 698
197: ok 699
197: ok 700
197: ok 701
197: ok 702
197: ok 703
197: ok 704
197: ok 705
197: ok 706
197: ok 707
197: ok 708
197: ok 709
197: ok 710
197: ok 711
197: ok 712
197: ok 713
197: ok 714
197: ok 715
197: ok 716
197: ok 717
197: ok 718
197: ok 719
197: ok 720
197: ok 721
197: ok 722
197: ok 723
197: ok 724
197: ok 725
197: ok 726
197: ok 727
197: ok 728
197: ok 729
197: ok 730
197: ok 731
197: ok 732
197: ok 733
197: ok 734
197: ok 735
197: ok 736
197: ok 737
197: ok 738
197: ok 739
197: ok 740
197: ok 741
197: ok 742
197: ok 743
197: ok 744
197: ok 745
197: ok 746
197: ok 747
197: ok 748
197: ok 749
197: ok 750
197: ok 751
197: ok 752
197: ok 753
197: ok 754
197: ok 755
197: ok 756
197: ok 757
197: ok 758
197: ok 759
197: ok 760
197: ok 761
197: ok 762
197: ok 763
197: ok 764
197: ok 765
197: ok 766
197: ok 767
197: ok 768
197: ok 769
197: ok 770
197: ok 771
197: ok 772
197: ok 773
197: ok 774
197: ok 775
197: ok 776
197: ok 777
197: ok 778
197: ok 779
197: ok 780
197: ok 781
197: ok 782
197: ok 783
197: ok 784
197: ok 785
197: ok 786
197: ok 787
197: ok 788
197: ok 789
197: ok 790
197: ok 791
197: ok 792
197: ok 793
197: ok 794
197: ok 795
197: ok 796
197: ok 797
197: ok 798
197: ok 799
197: ok 800
197: ok 801
197: ok 802
197: ok 803
197: ok 804
197: ok 805
197: ok 806
197: ok 807
197: ok 808
197: ok 809
197: ok 810
197: ok 811
197: ok 812
197: ok 813
197: ok 814
197: ok 815
197: ok 816
197: ok 817
197: ok 818
197: ok 819
197: ok 820
197: ok 821
197: ok 822
197: ok 823
197: ok 824
197: ok 825
197: ok 826
197: ok 827
197: ok 828
197: ok 829
197: ok 830
197: ok 831
197: ok 832
197: ok 833
197: ok 834
197: ok 835
197: ok 836
197: ok 837
197: ok 838
197: ok 839
197: ok 840
197: ok 841
197: ok 842
197: ok 843
197: ok 844
197: ok 845
197: ok 846
197: ok 847
197: ok 848
197: ok 849
197: ok 850
197: ok 851
197: ok 852
197: ok 853
197: ok 854
197: ok 855
197: ok 856
197: ok 857
197: ok 858
197: ok 859
197: ok 860
197: ok 861
197: ok 862
197: ok 863
197: ok 864
197: ok 865
197: ok 866
197: ok 867
197: ok 868
197: ok 869
197: ok 870
197: ok 871
197: ok 872
197: ok 873
197: ok 874
197: ok 875
197: ok 876
197: ok 877
197: ok 878
197: ok 879
197: ok 880
197: ok 881
197: ok 882
197: ok 883
197: ok 884
197: ok 885
197: ok 886
197: ok 887
197: ok 888
197: ok 889
197: ok 890
197: ok 891
197: ok 892
197: ok 893
197: ok 894
197: ok 895
197: ok 896
197: ok 897
197: ok 898
197: ok 899
197: ok 900
197: ok 901
197: ok 902
197: ok 903
197: ok 904
197: ok 905
197: ok 906
197: ok 907
197: ok 908
197: ok 909
197: ok 910
197: ok 911
197: ok 912
197: ok 913
197: ok 914
197: ok 915
197: ok 916
197: ok 917
197: ok 918
197: ok 919
197: ok 920
197: ok 921
197: ok 922
197: ok 923
197: ok 924
197: ok 925
197: ok 926
197: ok 927
197: ok 928
197: ok 929
197: ok 930
197: ok 931
197: ok 932
197: ok 933
197: ok 934
197: ok 935
197: ok 936
197: ok 937
197: ok 938
197: ok 939
197: ok 940
197: ok 941
197: ok 942
197: ok 943
197: ok 944
197: ok 945
197: ok 946
197: ok 947
197: ok 948
197: ok 949
197: ok 950
197: ok 951
197: ok 952
197: ok 953
197: ok 954
197: ok 955
197: ok 956
197: ok 957
197: ok 958
197: ok 959
197: ok 960
197: ok 961
197: ok 962
197: ok 963
197: ok 964
197: ok 965
197: ok 966
197: ok 967
197: ok 968
197: ok 969
197: ok 970
197: ok 971
197: ok 972
197: ok 973
197: ok 974
197: ok 975
197: ok 976
197: ok 977
197: ok 978
197: ok 979
197: ok 980
197: ok 981
197: ok 982
197: ok 983
197: ok 984
197: ok 985
197: ok 986
197: ok 987
197: ok 988
197: ok 989
197: ok 990
197: ok 991
197: ok 992
197: ok 993
197: ok 994
197: ok 995
197: ok 996
197: ok 997
197: ok 998
197: ok 999
197: ok 1000
197: ok 1001
197: ok 1002
197: ok 1003
197: ok 1004
197: ok 1005
197: ok 1006
197: ok 1007
197: ok 1008
197: ok 1009
197: ok 1010
197: ok 1011
197: ok 1012
197: ok 1013
197: ok 1014
197: ok 1015
197: ok 1016
197: ok 1017
197: ok 1018
197: ok 1019
197: ok 1020
197: ok 1021
197: ok 1022
197: ok 1023
197: ok 1024
197: ok 1025
197: ok 1026
197: ok 1027
197: ok 1028
197: ok 1029
197: ok 1030
197: ok 1031
197: ok 1032
197: ok 1033
197: ok 1034
197: ok 1035
197: ok 1036
197: ok 1037
197: ok 1038
197: ok 1039
197: ok 1040
197: ok 1041
197: ok 1042
197: ok 1043
197: ok 1044
197: ok 1045
197: ok 1046
197: ok 1047
197: ok 1048
197: ok 1049
197: ok 1050
197: ok 1051
197: ok 1052
197: ok 1053
197: ok 1054
197: ok 1055
197: ok 1056
197: ok 1057
197: ok 1058
197: ok 1059
197: ok 1060
197: ok 1061
197: ok 1062
197: ok 1063
197: ok 1064
197: ok 1065
197: ok 1066
197: ok 1067
197: ok 1068
197: ok 1069
197: ok 1070
197: ok 1071
197: ok 1072
197: ok 1073
197: ok 1074
197: ok 1075
197: ok 1076
197: ok 1077
197: ok 1078
197: ok 1079
197: ok 1080
197: ok 1081
197: ok 1082
197: ok 1083
197: ok 1084
197: ok 1085
197: ok 1086
197: ok 1087
197: ok 1088
197: ok 1089
197: ok 1090
197: ok 1091
197: ok 1092
197: ok 1093
197: ok 1094
197: ok 1095
197: ok 1096
197: ok 1097
197: ok 1098
197: ok 1099
197: ok 1100
197: ok 1101
197: ok 1102
197: ok 1103
197: ok 1104
197: ok 1105
197: ok 1106
197: ok 1107
197: ok 1108
197: ok 1109
197: ok 1110
197: ok 1111
197: ok 1112
197: ok 1113
197: ok 1114
197: ok 1115
197: ok 1116
197: ok 1117
197: ok 1118
197: ok 1119
197: ok 1120
197: ok 1121
197: ok 1122
197: ok 1123
197: ok 1124
197: ok 1125
197: ok 1126
197: ok 1127
197: ok 1128
197: ok 1129
197: ok 1130
197: ok 1131
197: ok 1132
197: ok 1133
197: ok 1134
197: ok 1135
197: ok 1136
197: ok 1137
197: ok 1138
197: ok 1139
197: ok 1140
197: ok 1141
197: ok 1142
197: ok 1143
197: ok 1144
197: ok 1145
197: ok 1146
197: ok 1147
197: ok 1148
197: ok 1149
197: ok 1150
197: ok 1151
197: ok 1152
197: ok 1153
197: ok 1154
197: ok 1155
197: ok 1156
197: ok 1157
197: ok 1158
197: ok 1159
197: ok 1160
197: ok 1161
197: ok 1162
197: ok 1163
197: ok 1164
197: ok 1165
197: ok 1166
197: ok 1167
197: ok 1168
197: ok 1169
197: ok 1170
197: ok 1171
197: ok 1172
197: ok 1173
197: ok 1174
197: ok 1175
197: ok 1176
197: ok 1177
197: ok 1178
197: ok 1179
197: ok 1180
197: ok 1181
197: ok 1182
197: ok 1183
197: ok 1184
197: ok 1185
197: ok 1186
197: ok 1187
197: ok 1188
197: ok 1189
197: ok 1190
197: ok 1191
197: ok 1192
197: ok 1193
197: ok 1194
197: ok 1195
197: ok 1196
197: ok 1197
197: ok 1198
197: ok 1199
197: ok 1200
197: ok 1201
197: ok 1202
197: ok 1203
197: ok 1204
197: ok 1205
197: ok 1206
197: ok 1207
197: ok 1208
197: ok 1209
197: ok 1210
197: ok 1211
197: ok 1212
197: ok 1213
197: ok 1214
197: ok 1215
197: ok 1216
197: ok 1217
197: ok 1218
197: ok 1219
197: ok 1220
197: ok 1221
197: ok 1222
197: ok 1223
197: ok 1224
197: ok 1225
197: ok 1226
197: ok 1227
197: ok 1228
197: ok 1229
197: ok 1230
197: ok 1231
197: ok 1232
197: ok 1233
197: ok 1234
197: ok 1235
197: ok 1236
197: ok 1237
197: ok 1238
197: ok 1239
197: ok 1240
197: ok 1241
197: ok 1242
197: ok 1243
197: ok 1244
197: ok 1245
197: ok 1246
197: ok 1247
197: ok 1248
197: ok 1249
197: ok 1250
197: ok 1251
197: ok 1252
197: ok 1253
197: ok 1254
197: ok 1255
197: ok 1256
197: ok 1257
197: ok 1258
197: ok 1259
197: ok 1260
197: ok 1261
197: ok 1262
197: ok 1263
197: ok 1264
197: ok 1265
197: ok 1266
197: ok 1267
197: ok 1268
197: ok 1269
197: ok 1270
197: ok 1271
197: ok 1272
197: ok 1273
197: ok 1274
197: ok 1275
197: ok 1276
197: ok 1277
197: ok 1278
197: ok 1279
197: ok 1280
197: ok 1281
197: ok 1282
197: ok 1283
197: ok 1284
197: ok 1285
197: ok 1286
197: ok 1287
197: ok 1288
197: ok 1289
197: ok 1290
197: ok 1291
197: ok 1292
197: ok 1293
197: ok 1294
197: ok 1295
197: ok 1296
197: ok 1297
197: ok 1298
197: ok 1299
197: ok 1300
197: ok 1301
197: ok 1302
197: ok 1303
197: ok 1304
197: ok 1305
197: ok 1306
197: ok 1307
197: ok 1308
197: ok 1309
197: ok 1310
197: ok 1311
197: ok 1312
197: ok 1313
197: ok 1314
197: ok 1315
197: ok 1316
197: ok 1317
197: ok 1318
197: ok 1319
197: ok 1320
197: ok 1321
197: ok 1322
197: ok 1323
197: ok 1324
197: ok 1325
197: ok 1326
197: ok 1327
197: ok 1328
197: ok 1329
197: ok 1330
197: ok 1331
197: ok 1332
197: ok 1333
197: ok 1334
197: ok 1335
197: ok 1336
197: ok 1337
197: ok 1338
197: ok 1339
197: ok 1340
197: ok 1341
197: ok 1342
197: ok 1343
197: ok 1344
197: ok 1345
197: ok 1346
197: ok 1347
197: ok 1348
197: ok 1349
197: ok 1350
197: ok 1351
197: ok 1352
197: ok 1353
197: ok 1354
197: ok 1355
197: ok 1356
197: ok 1357
197: ok 1358
197: ok 1359
197: ok 1360
197: ok 1361
197: ok 1362
197: ok 1363
197: ok 1364
197: ok 1365
197: ok 1366
197: ok 1367
197: ok 1368
197: ok 1369
197: ok 1370
197: ok 1371
197: ok 1372
197: ok 1373
197: ok 1374
197: ok 1375
197: ok 1376
197: ok 1377
197: ok 1378
197: ok 1379
197: ok 1380
197: ok 1381
197: ok 1382
197: ok 1383
197: ok 1384
197: ok 1385
197: ok 1386
197: ok 1387
197: ok 1388
197: ok 1389
197: ok 1390
197: ok 1391
197: ok 1392
197: ok 1393
197: ok 1394
197: ok 1395
197: ok 1396
197: ok 1397
197: ok 1398
197: ok 1399
197: ok 1400
197: ok 1401
197: ok 1402
197: ok 1403
197: ok 1404
197: ok 1405
197: ok 1406
197: ok 1407
197: ok 1408
197: ok 1409
197: ok 1410
197: ok 1411
197: ok 1412
197: ok 1413
197: ok 1414
197: ok 1415
197: ok 1416
197: ok 1417
197: ok 1418
197: ok 1419
197: ok 1420
197: ok 1421
197: ok 1422
197: ok 1423
197: ok 1424
197: ok 1425
197: ok 1426
197: ok 1427
197: ok 1428
197: ok 1429
197: ok 1430
197: ok 1431
197: ok 1432
197: ok 1433
197: ok 1434
197: ok 1435
197: ok 1436
197: ok 1437
197: ok 1438
197: ok 1439
197: ok 1440
197: ok 1441
197: ok 1442
197: ok 1443
197: ok 1444
197: ok 1445
197: ok 1446
197: ok 1447
197: ok 1448
197: ok 1449
197: ok 1450
197: ok 1451
197: ok 1452
197: ok 1453
197: ok 1454
197: ok 1455
197: ok 1456
197: ok 1457
197: ok 1458
197: ok 1459
197: ok 1460
197: ok 1461
197: ok 1462
197: ok 1463
197: ok 1464
197: ok 1465
197: ok 1466
197: ok 1467
197: ok 1468
197: ok 1469
197: ok 1470
197: ok 1471
197: ok 1472
197: ok 1473
197: ok 1474
197: ok 1475
197: ok 1476
197: ok 1477
197: ok 1478
197: ok 1479
197: ok 1480
197: ok 1481
197: ok 1482
197: ok 1483
197: ok 1484
197: ok 1485
197: ok 1486
197: ok 1487
197: ok 1488
197: ok 1489
197: ok 1490
197: ok 1491
197: ok 1492
197: ok 1493
197: ok 1494
197: ok 1495
197: ok 1496
197: ok 1497
197: ok 1498
197: ok 1499
197: ok 1500
197: ok 1501
197: ok 1502
197: ok 1503
197: ok 1504
197: ok 1505
197: ok 1506
197: ok 1507
197: ok 1508
197: ok 1509
197: ok 1510
197: ok 1511
197: ok 1512
197: ok 1513
197: ok 1514
197: ok 1515
197: ok 1516
197: ok 1517
197: ok 1518
197: ok 1519
197: ok 1520
197: ok 1521
197: ok 1522
197: ok 1523
197: ok 1524
197: ok 1525
197: ok 1526
197: ok 1527
197: ok 1528
197: ok 1529
197: ok 1530
197: ok 1531
197: ok 1532
197: ok 1533
197: ok 1534
197: ok 1535
197: ok 1536
197: ok 1537
197: ok 1538
197: ok 1539
197: ok 1540
197: ok 1541
197: ok 1542
197: ok 1543
197: ok 1544
197: ok 1545
197: ok 1546
197: ok 1547
197: ok 1548
197: ok 1549
197: ok 1550
197: ok 1551
197: ok 1552
197: ok 1553
197: ok 1554
197: ok 1555
197: ok 1556
197: ok 1557
197: ok 1558
197: ok 1559
197: ok 1560
197: ok 1561
197: ok 1562
197: ok 1563
197: ok 1564
197: ok 1565
197: ok 1566
197: ok 1567
197: ok 1568
197: ok 1569
197: ok 1570
197: ok 1571
197: ok 1572
197: ok 1573
197: ok 1574
197: ok 1575
197: ok 1576
197: ok 1577
197: ok 1578
197: ok 1579
197: ok 1580
197: ok 1581
197: ok 1582
197: ok 1583
197: ok 1584
197: ok 1585
197: ok 1586
197: ok 1587
197: ok 1588
197: ok 1589
197: ok 1590
197: ok 1591
197: ok 1592
197: ok 1593
197: ok 1594
197: ok 1595
197: ok 1596
197: ok 1597
197: ok 1598
197: ok 1599
197: ok 1600
197: ok 1601
197: ok 1602
197: ok 1603
197: ok 1604
197: ok 1605
197: ok 1606
197: ok 1607
197: ok 1608
197: ok 1609
197: ok 1610
197: ok 1611
197: ok 1612
197: ok 1613
197: ok 1614
197: ok 1615
197: ok 1616
197: ok 1617
197: ok 1618
197: ok 1619
197: ok 1620
197: ok 1621
197: ok 1622
197: ok 1623
197: ok 1624
197: ok 1625
197: ok 1626
197: ok 1627
197: ok 1628
197: ok 1629
197: ok 1630
197: ok 1631
197: ok 1632
197: ok 1633
197: ok 1634
197: ok 1635
197: ok 1636
197: ok 1637
197: ok 1638
197: ok 1639
197: ok 1640
197: ok 1641
197: ok 1642
197: ok 1643
197: ok 1644
197: ok 1645
197: ok 1646
197: ok 1647
197: ok 1648
197: ok 1649
197: ok 1650
197: ok 1651
197: ok 1652
197: ok 1653
197: ok 1654
197: ok 1655
197: ok 1656
197: ok 1657
197: ok 1658
197: ok 1659
197: ok 1660
197: ok 1661
197: ok 1662
197: ok 1663
197: ok 1664
197: ok 1665
197: ok 1666
197: ok 1667
197: ok 1668
197: ok 1669
197: ok 1670
197: ok 1671
197: ok 1672
197: ok 1673
197: ok 1674
197: ok 1675
197: ok 1676
197: ok 1677
197: ok 1678
197: ok 1679
197: ok 1680
197: ok 1681
197: ok 1682
197: ok 1683
197: ok 1684
197: ok 1685
197: ok 1686
197: ok 1687
197: ok 1688
197: ok 1689
197: ok 1690
197: ok 1691
197: ok 1692
197: ok 1693
197: ok 1694
197: ok 1695
197: ok 1696
197: ok 1697
197: ok 1698
197: ok 1699
197: ok 1700
197: ok 1701
197: ok 1702
197: ok 1703
197: ok 1704
197: ok 1705
197: ok 1706
197: ok 1707
197: ok 1708
197: ok 1709
197: ok 1710
197: ok 1711
197: ok 1712
197: ok 1713
197: ok 1714
197: ok 1715
197: ok 1716
197: ok 1717
197: ok 1718
197: ok 1719
197: ok 1720
197: ok 1721
197: ok 1722
197: ok 1723
197: ok 1724
197: ok 1725
197: ok 1726
197: ok 1727
197: ok 1728
197: ok 1729
197: ok 1730
197: ok 1731
197: ok 1732
197: ok 1733
197: ok 1734
197: ok 1735
197: ok 1736
197: ok 1737
197: ok 1738
197: ok 1739
197: ok 1740
197: ok 1741
197: ok 1742
197: ok 1743
197: ok 1744
197: ok 1745
197: ok 1746
197: ok 1747
197: ok 1748
197: ok 1749
197: ok 1750
197: ok 1751
197: ok 1752
197: ok 1753
197: ok 1754
197: ok 1755
197: ok 1756
197: ok 1757
197: ok 1758
197: ok 1759
197: ok 1760
197: ok 1761
197: ok 1762
197: ok 1763
197: ok 1764
197: ok 1765
197: ok 1766
197: ok 1767
197: ok 1768
197: ok 1769
197: ok 1770
197: ok 1771
197: ok 1772
197: ok 1773
197: ok 1774
197: ok 1775
197: ok 1776
197: ok 1777
197: ok 1778
197: ok 1779
197: ok 1780
197: ok 1781
197: ok 1782
197: ok 1783
197: ok 1784
197: ok 1785
197: ok 1786
197: ok 1787
197: ok 1788
197: ok 1789
197: ok 1790
197: ok 1791
197: ok 1792
197: ok 1793
197: ok 1794
197: ok 1795
197: ok 1796
197: ok 1797
197: ok 1798
197: ok 1799
197: ok 1800
197: ok 1801
197: ok 1802
197: ok 1803
197: ok 1804
197: ok 1805
197: ok 1806
197: ok 1807
197: ok 1808
197: ok 1809
197: ok 1810
197: ok 1811
197: ok 1812
197: ok 1813
197: ok 1814
197: ok 1815
197: ok 1816
197: ok 1817
197: ok 1818
197: ok 1819
197: ok 1820
197: ok 1821
197: ok 1822
197: ok 1823
197: ok 1824
197: ok 1825
197: ok 1826
197: ok 1827
197: ok 1828
197: ok 1829
197: ok 1830
197: ok 1831
197: ok 1832
197: ok 1833
197: ok 1834
197: ok 1835
197: ok 1836
197: ok 1837
197: ok 1838
197: ok 1839
197: ok 1840
197: ok 1841
197: ok 1842
197: ok 1843
197: ok 1844
197: ok 1845
197: ok 1846
197: ok 1847
197: ok 1848
197: ok 1849
197: ok 1850
197: ok 1851
197: ok 1852
197: ok 1853
197: ok 1854
197: ok 1855
197: ok 1856
197: ok 1857
197: ok 1858
197: ok 1859
197: ok 1860
197: ok 1861
197: ok 1862
197: ok 1863
197: ok 1864
197: ok 1865
197: ok 1866
197: ok 1867
197: ok 1868
197: ok 1869
197: ok 1870
197: ok 1871
197: ok 1872
197: ok 1873
197: ok 1874
197: ok 1875
197: ok 1876
197: ok 1877
197: ok 1878
197: ok 1879
197: ok 1880
197: ok 1881
197: ok 1882
197: ok 1883
197: ok 1884
197: ok 1885
197: ok 1886
197: ok 1887
197: ok 1888
197: ok 1889
197: ok 1890
197: ok 1891
197: ok 1892
197: ok 1893
197: ok 1894
197: ok 1895
197: ok 1896
197: ok 1897
197: ok 1898
197: ok 1899
197: ok 1900
197: ok 1901
197: ok 1902
197: ok 1903
197: ok 1904
197: ok 1905
197: ok 1906
197: ok 1907
197: ok 1908
197: ok 1909
197: ok 1910
197: ok 1911
197: ok 1912
197: ok 1913
197: ok 1914
197: ok 1915
197: ok 1916
197: ok 1917
197: ok 1918
197: ok 1919
197: ok 1920
197: ok 1921
197: ok 1922
197: ok 1923
197: ok 1924
197: ok 1925
197: ok 1926
197: ok 1927
197: ok 1928
197: ok 1929
197: ok 1930
197: ok 1931
197: ok 1932
197: ok 1933
197: ok 1934
197: ok 1935
197: ok 1936
197: ok 1937
197: ok 1938
197: ok 1939
197: ok 1940
197: ok 1941
197: ok 1942
197: ok 1943
197: ok 1944
197: ok 1945
197: ok 1946
197: ok 1947
197: ok 1948
197: ok 1949
197: ok 1950
197: ok 1951
197: ok 1952
197: ok 1953
197: ok 1954
197: ok 1955
197: ok 1956
197: ok 1957
197: ok 1958
197: ok 1959
197: ok 1960
197: ok 1961
197: ok 1962
197: ok 1963
197: ok 1964
197: ok 1965
197: ok 1966
197: ok 1967
197: ok 1968
197: ok 1969
197: ok 1970
197: ok 1971
197: ok 1972
197: ok 1973
197: ok 1974
197: ok 1975
197: ok 1976
197: ok 1977
197: ok 1978
197: ok 1979
197: ok 1980
197: ok 1981
197: ok 1982
197: ok 1983
197: ok 1984
197: ok 1985
197: ok 1986
197: ok 1987
197: ok 1988
197: ok 1989
197: ok 1990
197: ok 1991
197: ok 1992
197: ok 1993
197: ok 1994
197: ok 1995
197: ok 1996
197: ok 1997
197: ok 1998
197: ok 1999
197: ok 2000
197: ok 2001
197: ok 2002
197: ok 2003
197: ok 2004
197: ok 2005
197: ok 2006
197: ok 2007
197: ok 2008
197: ok 2009
197: ok 2010
197: ok 2011
197: ok 2012
197: ok 2013
197: ok 2014
197: ok 2015
197: ok 2016
197: ok 2017
197: ok 2018
197: ok 2019
197: ok 2020
197: ok 2021
197: ok 2022
197: ok 2023
197: ok 2024
197: ok 2025
197: ok 2026
197: ok 2027
197: ok 2028
197: ok 2029
197: ok 2030
197: ok 2031
197: ok 2032
197: ok 2033
197: ok 2034
197: ok 2035
197: ok 2036
197: ok 2037
197: ok 2038
197: ok 2039
197: ok 2040
197: ok 2041
197: ok 2042
197: ok 2043
197: ok 2044
197: ok 2045
197: ok 2046
197: ok 2047
197: ok 2048
197: ok 2049
197: ok 2050
197: ok 2051
197: ok 2052
197: ok 2053
197: ok 2054
197: ok 2055
197: ok 2056
197: ok 2057
197: ok 2058
197: ok 2059
197: ok 2060
197: ok 2061
197: ok 2062
197: ok 2063
197: ok 2064
197: ok 2065
197: ok 2066
197: ok 2067
197: ok 2068
197: ok 2069
197: ok 2070
197: ok 2071
197: ok 2072
197: ok 2073
197: ok 2074
197: ok 2075
197: ok 2076
197: ok 2077
197: ok 2078
197: ok 2079
197: ok 2080
197: ok 2081
197: ok 2082
197: ok 2083
197: ok 2084
197: ok 2085
197: ok 2086
197: ok 2087
197: ok 2088
197: ok 2089
197: ok 2090
197: ok 2091
197: ok 2092
197: ok 2093
197: ok 2094
197: ok 2095
197: ok 2096
197: ok 2097
197: ok 2098
197: ok 2099
197: ok 2100
197: ok 2101
197: ok 2102
197: ok 2103
197: ok 2104
197: ok 2105
197: ok 2106
197: ok 2107
197: ok 2108
197: ok 2109
197: ok 2110
197: ok 2111
197: ok 2112
197: ok 2113
197: ok 2114
197: ok 2115
197: ok 2116
197: ok 2117
197: ok 2118
197: ok 2119
197: ok 2120
197: ok 2121
197: ok 2122
197: ok 2123
197: ok 2124
197: ok 2125
197: ok 2126
197: ok 2127
197: ok 2128
197: ok 2129
197: ok 2130
197: ok 2131
197: ok 2132
197: ok 2133
197: ok 2134
197: ok 2135
197: ok 2136
197: ok 2137
197: ok 2138
197: ok 2139
197: ok 2140
197: ok 2141
197: ok 2142
197: ok 2143
197: ok 2144
197: ok 2145
197: ok 2146
197: ok 2147
197: ok 2148
197: ok 2149
197: ok 2150
197: ok 2151
197: ok 2152
197: ok 2153
197: ok 2154
197: ok 2155
197: ok 2156
197: ok 2157
197: ok 2158
197: ok 2159
197: ok 2160
197: ok 2161
197: ok 2162
197: ok 2163
197: ok 2164
197: ok 2165
197: ok 2166
197: ok 2167
197: ok 2168
197: ok 2169
197: ok 2170
197: ok 2171
197: ok 2172
197: ok 2173
197: ok 2174
197: ok 2175
197: ok 2176
197: ok 2177
197: ok 2178
197: ok 2179
197: ok 2180
197: ok 2181
197: ok 2182
197: ok 2183
197: ok 2184
197: ok 2185
197: ok 2186
197: ok 2187
197: ok 2188
197: ok 2189
197: ok 2190
197: ok 2191
197: ok 2192
197: ok 2193
197: ok 2194
197: ok 2195
197: ok 2196
197: ok 2197
197: ok 2198
197: ok 2199
197: ok 2200
197: ok 2201
197: ok 2202
197: ok 2203
197: ok 2204
197: ok 2205
197: ok 2206
197: ok 2207
197: ok 2208
197: ok 2209
197: ok 2210
197: ok 2211
197: ok 2212
197: ok 2213
197: ok 2214
197: ok 2215
197: ok 2216
197: ok 2217
197: ok 2218
197: ok 2219
197: ok 2220
197: ok 2221
197: ok 2222
197: ok 2223
197: ok 2224
197: ok 2225
197: ok 2226
197: ok 2227
197: ok 2228
197: ok 2229
197: ok 2230
197: ok 2231
197: ok 2232
197: ok 2233
197: ok 2234
197: ok 2235
197: ok 2236
197: ok 2237
197: ok 2238
197: ok 2239
197: ok 2240
197: ok 2241
197: ok 2242
197: ok 2243
197: ok 2244
197: ok 2245
197: ok 2246
197: ok 2247
197: ok 2248
197: ok 2249
197: ok 2250
197: ok 2251
197: ok 2252
197: ok 2253
197: ok 2254
197: ok 2255
197: ok 2256
197: ok 2257
197: ok 2258
197: ok 2259
197: ok 2260
197: ok 2261
197: ok 2262
197: ok 2263
197: ok 2264
197: ok 2265
197: ok 2266
197: ok 2267
197: ok 2268
197: ok 2269
197: ok 2270
197: ok 2271
197: ok 2272
197: ok 2273
197: ok 2274
197: ok 2275
197: ok 2276
197: ok 2277
197: ok 2278
197: ok 2279
197: ok 2280
197: ok 2281
197: ok 2282
197: ok 2283
197: ok 2284
197: ok 2285
197: ok 2286
197: ok 2287
197: ok 2288
197: ok 2289
197: ok 2290
197: ok 2291
197: ok 2292
197: ok 2293
197: ok 2294
197: ok 2295
197: ok 2296
197: ok 2297
197: ok 2298
197: ok 2299
197: ok 2300
197: ok 2301
197: ok 2302
197: ok 2303
197: ok 2304
197: ok 2305
197: ok 2306
197: ok 2307
197: ok 2308
197: ok 2309
197: ok 2310
197: ok 2311
197: ok 2312
197: ok 2313
197: ok 2314
197: ok 2315
197: ok 2316
197: ok 2317
197: ok 2318
197: ok 2319
197: ok 2320
197: ok 2321
197: ok 2322
197: ok 2323
197: ok 2324
197: ok 2325
197: ok 2326
197: ok 2327
197: ok 2328
197: ok 2329
197: ok 2330
197: ok 2331
197: ok 2332
197: ok 2333
197: ok 2334
197: ok 2335
197: ok 2336
197: ok 2337
197: ok 2338
197: ok 2339
197: ok 2340
197: ok 2341
197: ok 2342
197: ok 2343
197: ok 2344
197: ok 2345
197: ok 2346
197: ok 2347
197: ok 2348
197: ok 2349
197: ok 2350
197: ok 2351
197: ok 2352
197: ok 2353
197: ok 2354
197: ok 2355
197: ok 2356
197: ok 2357
197: ok 2358
197: ok 2359
197: ok 2360
197: ok 2361
197: ok 2362
197: ok 2363
197: ok 2364
197: ok 2365
197: ok 2366
197: ok 2367
197: ok 2368
197: ok 2369
197: ok 2370
197: ok 2371
197: ok 2372
197: ok 2373
197: ok 2374
197: ok 2375
197: ok 2376
197: ok 2377
197: ok 2378
197: ok 2379
197: ok 2380
197: ok 2381
197: ok 2382
197: ok 2383
197: ok 2384
197: ok 2385
197: ok 2386
197: ok 2387
197: ok 2388
197: ok 2389
197: ok 2390
197: ok 2391
197: ok 2392
197: ok 2393
197: ok 2394
197: ok 2395
197: ok 2396
197: ok 2397
197: ok 2398
197: ok 2399
197: ok 2400
197: ok 2401
197: ok 2402
197: ok 2403
197: ok 2404
197: ok 2405
197: ok 2406
197: ok 2407
197: ok 2408
197: ok 2409
197: ok 2410
197: ok 2411
197: ok 2412
197: ok 2413
197: ok 2414
197: ok 2415
197: ok 2416
197: ok 2417
197: ok 2418
197: ok 2419
197: ok 2420
197: ok 2421
197: ok 2422
197: ok 2423
197: ok 2424
197: ok 2425
197: ok 2426
197: ok 2427
197: ok 2428
197: ok 2429
197: ok 2430
197: ok 2431
197: ok 2432
197: ok 2433
197: ok 2434
197: ok 2435
197: ok 2436
197: ok 2437
197: ok 2438
197: ok 2439
197: ok 2440
197: ok 2441
197: ok 2442
197: ok 2443
197: ok 2444
197: ok 2445
197: ok 2446
197: ok 2447
197: ok 2448
197: ok 2449
197: ok 2450
197: ok 2451
197: ok 2452
197: ok 2453
197: ok 2454
197: ok 2455
197: ok 2456
197: ok 2457
197: ok 2458
197: ok 2459
197: ok 2460
197: ok 2461
197: ok 2462
197: ok 2463
197: ok 2464
197: ok 2465
197: ok 2466
197: ok 2467
197: ok 2468
197: ok 2469
197: ok 2470
197: ok 2471
197: ok 2472
197: ok 2473
197: ok 2474
197: ok 2475
197: ok 2476
197: ok 2477
197: ok 2478
197: ok 2479
197: ok 2480
197: ok 2481
197: ok 2482
197: ok 2483
197: ok 2484
197: ok 2485
197: ok 2486
197: ok 2487
197: ok 2488
197: ok 2489
197: ok 2490
197: ok 2491
197: ok 2492
197: ok 2493
197: ok 2494
197: ok 2495
197: ok 2496
197: ok 2497
197: ok 2498
197: ok 2499
197: ok 2500
197: ok 2501
197: ok 2502
197: ok 2503
197: ok 2504
197: ok 2505
197: ok 2506
197: ok 2507
197: ok 2508
197: ok 2509
197: ok 2510
197: ok 2511
197: ok 2512
197: ok 2513
197: ok 2514
197: ok 2515
197: ok 2516
197: ok 2517
197: ok 2518
197: ok 2519
197: ok 2520
197: ok 2521
197: ok 2522
197: ok 2523
197: ok 2524
197: ok 2525
197: ok 2526
197: ok 2527
197: ok 2528
197: ok 2529
197: ok 2530
197: ok 2531
197: ok 2532
197: ok 2533
197: ok 2534
197: ok 2535
197: ok 2536
197: ok 2537
197: ok 2538
197: ok 2539
197: ok 2540
197: ok 2541
197: ok 2542
197: ok 2543
197: ok 2544
197: ok 2545
197: ok 2546
197: ok 2547
197: ok 2548
197: ok 2549
197: ok 2550
197: ok 2551
197: ok 2552
197: ok 2553
197: ok 2554
197: ok 2555
197: ok 2556
197: ok 2557
197: ok 2558
197: ok 2559
197: ok 2560
197: ok 2561
197: ok 2562
197: ok 2563
197: ok 2564
197: ok 2565
197: ok 2566
197: ok 2567
197: ok 2568
197: ok 2569
197: ok 2570
197: ok 2571
197: ok 2572
197: ok 2573
197: ok 2574
197: ok 2575
197: ok 2576
197: ok 2577
197: ok 2578
197: ok 2579
197: ok 2580
197: ok 2581
197: ok 2582
197: ok 2583
197: ok 2584
197: ok 2585
197: ok 2586
197: ok 2587
197: ok 2588
197: ok 2589
197: ok 2590
197: ok 2591
197: ok 2592
197: ok 2593
197: ok 2594
197: ok 2595
197: ok 2596
197: ok 2597
197: ok 2598
197: ok 2599
197: ok 2600
197: ok 2601
197: ok 2602
197: ok 2603
197: ok 2604
197: ok 2605
197: ok 2606
197: ok 2607
197: ok 2608
197: ok 2609
197: ok 2610
197: ok 2611
197: ok 2612
197: ok 2613
197: ok 2614
197: ok 2615
197: ok 2616
197: ok 2617
197: ok 2618
197: ok 2619
197: ok 2620
197: ok 2621
197: ok 2622
197: ok 2623
197: ok 2624
197: ok 2625
197: ok 2626
197: ok 2627
197: ok 2628
197: ok 2629
197: ok 2630
197: ok 2631
197: ok 2632
197: ok 2633
197: ok 2634
197: ok 2635
197: ok 2636
197: ok 2637
197: ok 2638
197: ok 2639
197: ok 2640
197: ok 2641
197: ok 2642
197: ok 2643
197: ok 2644
197: ok 2645
197: ok 2646
197: ok 2647
197: ok 2648
197: ok 2649
197: ok 2650
197: ok 2651
197: ok 2652
197: ok 2653
197: ok 2654
197: ok 2655
197: ok 2656
197: ok 2657
197: ok 2658
197: ok 2659
197: ok 2660
197: ok 2661
197: ok 2662
197: ok 2663
197: ok 2664
197: ok 2665
197: ok 2666
197: ok 2667
197: ok 2668
197: ok 2669
197: ok 2670
197: ok 2671
197: ok 2672
197: ok 2673
197: ok 2674
197: ok 2675
197: ok 2676
197: ok 2677
197: ok 2678
197: ok 2679
197: ok 2680
197: ok 2681
197: ok 2682
197: ok 2683
197: ok 2684
197: ok 2685
197: ok 2686
197: ok 2687
197: ok 2688
197: ok 2689
197: ok 2690
197: ok 2691
197: ok 2692
197: ok 2693
197: ok 2694
197: ok 2695
197: ok 2696
197: ok 2697
197: ok 2698
197: ok 2699
197: ok 2700
197: ok 2701
197: ok 2702
197: ok 2703
197: ok 2704
197: ok 2705
197: ok 2706
197: ok 2707
197: ok 2708
197: ok 2709
197: ok 2710
197: ok 2711
197: ok 2712
197: ok 2713
197: ok 2714
197: ok 2715
197: ok 2716
197: ok 2717
197: ok 2718
197: ok 2719
197: ok 2720
197: ok 2721
197: ok 2722
197: ok 2723
197: ok 2724
197: ok 2725
197: ok 2726
197: ok 2727
197: ok 2728
197: ok 2729
197: ok 2730
197: ok 2731
197: ok 2732
197: ok 2733
197: ok 2734
197: ok 2735
197: ok 2736
197: ok 2737
197: ok 2738
197: ok 2739
197: ok 2740
197: ok 2741
197: ok 2742
197: ok 2743
197: ok 2744
197: ok 2745
197: ok 2746
197: ok 2747
197: ok 2748
197: ok 2749
197: ok 2750
197: ok 2751
197: ok 2752
197: ok 2753
197: ok 2754
197: ok 2755
197: ok 2756
197: ok 2757
197: ok 2758
197: ok 2759
197: ok 2760
197: ok 2761
197: ok 2762
197: ok 2763
197: ok 2764
197: ok 2765
197: ok 2766
197: ok 2767
197: ok 2768
197: ok 2769
197: ok 2770
197: ok 2771
197: ok 2772
197: ok 2773
197: ok 2774
197: ok 2775
197: ok 2776
197: ok 2777
197: ok 2778
197: ok 2779
197: ok 2780
197: ok 2781
197: ok 2782
197: ok 2783
197: ok 2784
197: ok 2785
197: ok 2786
197: ok 2787
197: ok 2788
197: ok 2789
197: ok 2790
197: ok 2791
197: ok 2792
197: ok 2793
197: ok 2794
197: ok 2795
197: ok 2796
197: ok 2797
197: ok 2798
197: ok 2799
197: ok 2800
197: ok 2801
197: ok 2802
197: ok 2803
197: ok 2804
197: ok 2805
197: ok 2806
197: ok 2807
197: ok 2808
197: ok 2809
197: ok 2810
197: ok 2811
197: ok 2812
197: ok 2813
197: ok 2814
197: ok 2815
197: ok 2816
197: ok 2817
197: ok 2818
197: ok 2819
197: ok 2820
197: ok 2821
197: ok 2822
197: ok 2823
197: ok 2824
197: ok 2825
197: ok 2826
197: ok 2827
197: ok 2828
197: ok 2829
197: ok 2830
197: ok 2831
197: ok 2832
197: ok 2833
197: ok 2834
197: ok 2835
197: ok 2836
197: ok 2837
197: ok 2838
197: ok 2839
197: ok 2840
197: ok 2841
197: ok 2842
197: ok 2843
197: ok 2844
197: ok 2845
197: ok 2846
197: ok 2847
197: ok 2848
197: ok 2849
197: ok 2850
197: ok 2851
197: ok 2852
197: ok 2853
197: ok 2854
197: ok 2855
197: ok 2856
197: ok 2857
197: ok 2858
197: ok 2859
197: ok 2860
197: ok 2861
197: ok 2862
197: ok 2863
197: ok 2864
197: ok 2865
197: ok 2866
197: ok 2867
197: ok 2868
197: ok 2869
197: ok 2870
197: ok 2871
197: ok 2872
197: ok 2873
197: ok 2874
197: ok 2875
197: ok 2876
197: ok 2877
197: ok 2878
197: ok 2879
197: ok 2880
197: ok 2881
197: ok 2882
197: ok 2883
197: ok 2884
197: ok 2885
197: ok 2886
197: ok 2887
197: ok 2888
197: ok 2889
197: ok 2890
197: ok 2891
197: ok 2892
197: ok 2893
197: ok 2894
197: ok 2895
197: ok 2896
197: ok 2897
197: ok 2898
197: ok 2899
197: ok 2900
197: ok 2901
197: ok 2902
197: ok 2903
197: ok 2904
197: ok 2905
197: ok 2906
197: ok 2907
197: ok 2908
197: ok 2909
197: ok 2910
197: ok 2911
197: ok 2912
197: ok 2913
197: ok 2914
197: ok 2915
197: ok 2916
197: ok 2917
197: ok 2918
197: ok 2919
197: ok 2920
197: ok 2921
197: ok 2922
197: ok 2923
197: ok 2924
197: ok 2925
197: ok 2926
197: ok 2927
197: ok 2928
197: ok 2929
197: ok 2930
197: ok 2931
197: ok 2932
197: ok 2933
197: ok 2934
197: ok 2935
197: ok 2936
197: ok 2937
197: ok 2938
197: ok 2939
197: ok 2940
197: ok 2941
197: ok 2942
197: ok 2943
197: ok 2944
197: ok 2945
197: ok 2946
197: ok 2947
197: ok 2948
197: ok 2949
197: ok 2950
197: ok 2951
197: ok 2952
197: ok 2953
197: ok 2954
197: ok 2955
197: ok 2956
197: ok 2957
197: ok 2958
197: ok 2959
197: ok 2960
197: ok 2961
197: ok 2962
197: ok 2963
197: ok 2964
197: ok 2965
197: ok 2966
197: ok 2967
197: ok 2968
197: ok 2969
197: ok 2970
197: ok 2971
197: ok 2972
197: ok 2973
197: ok 2974
197: ok 2975
197: ok 2976
197: ok 2977
197: ok 2978
197: ok 2979
197: ok 2980
197: ok 2981
197: ok 2982
197: ok 2983
197: ok 2984
197: ok 2985
197: ok 2986
197: ok 2987
197: ok 2988
197: ok 2989
197: ok 2990
197: ok 2991
197: ok 2992
197: ok 2993
197: ok 2994
197: ok 2995
197: ok 2996
197: ok 2997
197: ok 2998
197: ok 2999
197: ok 3000
197: ok 3001
197: ok 3002
197: ok 3003
197: ok 3004
197: ok 3005
197: ok 3006
197: ok 3007
197: ok 3008
197: ok 3009
197: ok 3010
197: ok 3011
197: ok 3012
197: ok 3013
197: ok 3014
197: ok 3015
197: ok 3016
197: ok 3017
197: ok 3018
197: ok 3019
197: ok 3020
197: ok 3021
197: ok 3022
197: ok 3023
197: ok 3024
197: ok 3025
197: ok 3026
197: ok 3027
197: ok 3028
197: ok 3029
197: ok 3030
197: ok 3031
197: ok 3032
197: ok 3033
197: ok 3034
197: ok 3035
197: ok 3036
197: ok 3037
197: ok 3038
197: ok 3039
197: ok 3040
197: ok 3041
197: ok 3042
197: ok 3043
197: ok 3044
197: ok 3045
197: ok 3046
197: ok 3047
197: ok 3048
197: ok 3049
197: ok 3050
197: ok 3051
197: ok 3052
197: ok 3053
197: ok 3054
197: ok 3055
197: ok 3056
197: ok 3057
197: ok 3058
197: ok 3059
197: ok 3060
197: ok 3061
197: ok 3062
197: ok 3063
197: ok 3064
197: ok 3065
197: ok 3066
197: ok 3067
197: ok 3068
197: ok 3069
197: ok 3070
197: ok 3071
197: ok 3072
197: ok 3073
197: ok 3074
197: ok 3075
197: ok 3076
197: ok 3077
197: ok 3078
197: ok 3079
197: ok 3080
197: ok 3081
197: ok 3082
197: ok 3083
197: ok 3084
197: ok 3085
197: ok 3086
197: ok 3087
197: ok 3088
197: ok 3089
197: ok 3090
197: ok 3091
197: ok 3092
197: ok 3093
197: ok 3094
197: ok 3095
197: ok 3096
197: ok 3097
197: ok 3098
197: ok 3099
197: ok 3100
197: ok 3101
197: ok 3102
197: ok 3103
197: ok 3104
197: ok 3105
197: ok 3106
197: ok 3107
197: ok 3108
197: ok 3109
197: ok 3110
197: ok 3111
197: ok 3112
197: ok 3113
197: ok 3114
197: ok 3115
197: ok 3116
197: ok 3117
197: ok 3118
197: ok 3119
197: ok 3120
197: ok 3121
197: ok 3122
197: ok 3123
197: ok 3124
197: ok 3125
197: ok 3126
197: ok 3127
197: ok 3128
197: ok 3129
197: ok 3130
197: ok 3131
197: ok 3132
197: ok 3133
197: ok 3134
197: ok 3135
197: ok 3136
197: ok 3137
197: ok 3138
197: ok 3139
197: ok 3140
197: ok 3141
197: ok 3142
197: ok 3143
197: ok 3144
197: ok 3145
197: ok 3146
197: ok 3147
197: ok 3148
197: ok 3149
197: ok 3150
197: ok 3151
197: ok 3152
197: ok 3153
197: ok 3154
197: ok 3155
197: ok 3156
197: ok 3157
197: ok 3158
197: ok 3159
197: ok 3160
197: ok 3161
197: ok 3162
197: ok 3163
197: ok 3164
197: ok 3165
197: ok 3166
197: ok 3167
197: ok 3168
197: ok 3169
197: ok 3170
197: ok 3171
197: ok 3172
197: ok 3173
197: ok 3174
197: ok 3175
197: ok 3176
197: ok 3177
197: ok 3178
197: ok 3179
197: ok 3180
197: ok 3181
197: ok 3182
197: ok 3183
197: ok 3184
197: ok 3185
197: ok 3186
197: ok 3187
197: ok 3188
197: ok 3189
197: ok 3190
197: ok 3191
197: ok 3192
197: ok 3193
197: ok 3194
197: ok 3195
197: ok 3196
197: ok 3197
197: ok 3198
197: ok 3199
197: ok 3200
197: ok 3201
197: ok 3202
197: ok 3203
197: ok 3204
197: ok 3205
197: ok 3206
197: ok 3207
197: ok 3208
197: ok 3209
197: ok 3210
197: ok 3211
197: ok 3212
197: ok 3213
197: ok 3214
197: ok 3215
197: ok 3216
197: ok 3217
197: ok 3218
197: ok 3219
197: ok 3220
197: ok 3221
197: ok 3222
197: ok 3223
197: ok 3224
197: ok 3225
197: ok 3226
197: ok 3227
197: ok 3228
197: ok 3229
197: ok 3230
197: ok 3231
197: ok 3232
197: ok 3233
197: ok 3234
197: ok 3235
197: ok 3236
197: ok 3237
197: ok 3238
197: ok 3239
197: ok 3240
197: ok 3241
197: ok 3242
197: ok 3243
197: ok 3244
197: ok 3245
197: ok 3246
197: ok 3247
197: ok 3248
197: ok 3249
197: ok 3250
197: ok 3251
197: ok 3252
197: ok 3253
197: ok 3254
197: ok 3255
197: ok 3256
197: ok 3257
197: ok 3258
197: ok 3259
197: ok 3260
197: ok 3261
197: ok 3262
197: ok 3263
197: ok 3264
197: ok 3265
197: ok 3266
197: ok 3267
197: ok 3268
197: ok 3269
197: ok 3270
197: ok 3271
197: ok 3272
197: ok 3273
197: ok 3274
197: ok 3275
197: ok 3276
197: ok 3277
197: ok 3278
197: ok 3279
197: ok 3280
197: ok 3281
197: ok 3282
197: ok 3283
197: ok 3284
197: ok 3285
197: ok 3286
197: ok 3287
197: ok 3288
197: ok 3289
197: ok 3290
197: ok 3291
197: ok 3292
197: ok 3293
197: ok 3294
197: ok 3295
197: ok 3296
197: ok 3297
197: ok 3298
197: ok 3299
197: ok 3300
197: ok 3301
197: ok 3302
197: ok 3303
197: ok 3304
197: ok 3305
197: ok 3306
197: ok 3307
197: ok 3308
197: ok 3309
197: ok 3310
197: ok 3311
197: ok 3312
197: ok 3313
197: ok 3314
197: ok 3315
197: ok 3316
197: ok 3317
197: ok 3318
197: ok 3319
197: ok 3320
197: ok 3321
197: ok 3322
197: ok 3323
197: ok 3324
197: ok 3325
197: ok 3326
197: ok 3327
197: ok 3328
197: ok 3329
197: ok 3330
197: ok 3331
197: ok 3332
197: ok 3333
197: ok 3334
197: ok 3335
197: ok 3336
197: ok 3337
197: ok 3338
197: ok 3339
197: ok 3340
197: ok 3341
197: ok 3342
197: ok 3343
197: ok 3344
197: ok 3345
197: ok 3346
197: ok 3347
197: ok 3348
197: ok 3349
197: ok 3350
197: ok 3351
197: ok 3352
197: ok 3353
197: ok 3354
197: ok 3355
197: ok 3356
197: ok 3357
197: ok 3358
197: ok 3359
197: ok 3360
197: ok 3361
197: ok 3362
197: ok 3363
197: ok 3364
197: ok 3365
197: ok 3366
197: ok 3367
197: ok 3368
197: ok 3369
197: ok 3370
197: ok 3371
197: ok 3372
197: ok 3373
197: ok 3374
197: ok 3375
197: ok 3376
197: ok 3377
197: ok 3378
197: ok 3379
197: ok 3380
197: ok 3381
197: ok 3382
197: ok 3383
197: ok 3384
197: ok 3385
197: ok 3386
197: ok 3387
197: ok 3388
197: ok 3389
197: ok 3390
197: ok 3391
197: ok 3392
197: ok 3393
197: ok 3394
197: ok 3395
197: ok 3396
197: ok 3397
197: ok 3398
197: ok 3399
197: ok 3400
197: ok 3401
197: ok 3402
197: ok 3403
197: ok 3404
197: ok 3405
197: ok 3406
197: ok 3407
197: ok 3408
197: ok 3409
197: ok 3410
197: ok 3411
197: ok 3412
197: ok 3413
197: ok 3414
197: ok 3415
197: ok 3416
197: ok 3417
197: ok 3418
197: ok 3419
197: ok 3420
197: ok 3421
197: ok 3422
197: ok 3423
197: ok 3424
197: ok 3425
197: ok 3426
197: ok 3427
197: ok 3428
197: ok 3429
197: ok 3430
197: ok 3431
197: ok 3432
197: ok 3433
197: ok 3434
197: ok 3435
197: ok 3436
197: ok 3437
197: ok 3438
197: ok 3439
197: ok 3440
197: ok 3441
197: ok 3442
197: ok 3443
197: ok 3444
197: ok 3445
197: ok 3446
197: ok 3447
197: ok 3448
197: ok 3449
197: ok 3450
197: ok 3451
197: ok 3452
197: ok 3453
197: ok 3454
197: ok 3455
197: ok 3456
197: ok 3457
197: ok 3458
197: ok 3459
197: ok 3460
197: ok 3461
197: ok 3462
197: ok 3463
197: ok 3464
197: ok 3465
197: ok 3466
197: ok 3467
197: ok 3468
197: ok 3469
197: ok 3470
197: ok 3471
197: ok 3472
197: ok 3473
197: ok 3474
197: ok 3475
197: ok 3476
197: ok 3477
197: ok 3478
197: ok 3479
197: ok 3480
197: ok 3481
197: ok 3482
197: ok 3483
197: ok 3484
197: ok 3485
197: ok 3486
197: ok 3487
197: ok 3488
197: ok 3489
197: ok 3490
197: ok 3491
197: ok 3492
197: ok 3493
197: ok 3494
197: ok 3495
197: ok 3496
197: ok 3497
197: ok 3498
197: ok 3499
197: ok 3500
197: ok 3501
197: ok 3502
197: ok 3503
197: ok 3504
197: ok 3505
197: ok 3506
197: ok 3507
197: ok 3508
197: ok 3509
197: ok 3510
197: ok 3511
197: ok 3512
197: ok 3513
197: ok 3514
197: ok 3515
197: ok 3516
197: ok 3517
197: ok 3518
197: ok 3519
197: ok 3520
197: ok 3521
197: ok 3522
197: ok 3523
197: ok 3524
197: ok 3525
197: ok 3526
197: ok 3527
197: ok 3528
197: ok 3529
197: ok 3530
197: ok 3531
197: ok 3532
197: ok 3533
197: ok 3534
197: ok 3535
197: ok 3536
197: ok 3537
197: ok 3538
197: ok 3539
197: ok 3540
197: ok 3541
197: ok 3542
197: ok 3543
197: ok 3544
197: ok 3545
197: ok 3546
197: ok 3547
197: ok 3548
197: ok 3549
197: ok 3550
197: ok 3551
197: ok 3552
197: ok 3553
197: ok 3554
197: ok 3555
197: ok 3556
197: ok 3557
197: ok 3558
197: ok 3559
197: ok 3560
197: ok 3561
197: ok 3562
197: ok 3563
197: ok 3564
197: ok 3565
197: ok 3566
197: ok 3567
197: ok 3568
197: ok 3569
197: ok 3570
197: ok 3571
197: ok 3572
197: ok 3573
197: ok 3574
197: ok 3575
197: ok 3576
197: ok 3577
197: ok 3578
197: ok 3579
197: ok 3580
197: ok 3581
197: ok 3582
197: ok 3583
197: ok 3584
197: ok 3585
197: ok 3586
197: ok 3587
197: ok 3588
197: ok 3589
197: ok 3590
197: ok 3591
197: ok 3592
197: ok 3593
197: ok 3594
197: ok 3595
197: ok 3596
197: ok 3597
197: ok 3598
197: ok 3599
197: ok 3600
197: ok 3601
197: ok 3602
197: ok 3603
197: ok 3604
197: ok 3605
197: ok 3606
197: ok 3607
197: ok 3608
197: ok 3609
197: ok 3610
197: ok 3611
197: ok 3612
197: ok 3613
197: ok 3614
197: ok 3615
197: ok 3616
197: ok 3617
197: ok 3618
197: ok 3619
197: ok 3620
197: ok 3621
197: ok 3622
197: ok 3623
197: ok 3624
197: ok 3625
197: ok 3626
197: ok 3627
197: ok 3628
197: ok 3629
197: ok 3630
197: ok 3631
197: ok 3632
197: ok 3633
197: ok 3634
197: ok 3635
197: ok 3636
197: ok 3637
197: ok 3638
197: ok 3639
197: ok 3640
197: ok 3641
197: ok 3642
197: ok 3643
197: ok 3644
197: ok 3645
197: ok 3646
197: ok 3647
197: ok 3648
197: ok 3649
197: ok 3650
197: ok 3651
197: ok 3652
197: ok 3653
197: ok 3654
197: ok 3655
197: ok 3656
197: ok 3657
197: ok 3658
197: ok 3659
197: ok 3660
197: ok 3661
197: ok 3662
197: ok 3663
197: ok 3664
197: ok 3665
197: ok 3666
197: ok 3667
197: ok 3668
197: ok 3669
197: ok 3670
197: ok 3671
197: ok 3672
197: ok 3673
197: ok 3674
197: ok 3675
197: ok 3676
197: ok 3677
197: ok 3678
197: ok 3679
197: ok 3680
197: ok 3681
197: ok 3682
197: ok 3683
197: ok 3684
197: ok 3685
197: ok 3686
197: ok 3687
197: ok 3688
197: ok 3689
197: ok 3690
197: ok 3691
197: ok 3692
197: ok 3693
197: ok 3694
197: ok 3695
197: ok 3696
197: ok 3697
197: ok 3698
197: ok 3699
197: ok 3700
197: ok 3701
197: ok 3702
197: ok 3703
197: ok 3704
197: ok 3705
197: ok 3706
197: ok 3707
197: ok 3708
197: ok 3709
197: ok 3710
197: ok 3711
197: ok 3712
197: ok 3713
197: ok 3714
197: ok 3715
197: ok 3716
197: ok 3717
197: ok 3718
197: ok 3719
197: ok 3720
197: ok 3721
197: ok 3722
197: ok 3723
197: ok 3724
197: ok 3725
197: ok 3726
197: ok 3727
197: ok 3728
197: ok 3729
197: ok 3730
197: ok 3731
197: ok 3732
197: ok 3733
197: ok 3734
197: ok 3735
197: ok 3736
197: ok 3737
197: ok 3738
197: ok 3739
197: ok 3740
197: ok 3741
197: ok 3742
197: ok 3743
197: ok 3744
197: ok 3745
197: ok 3746
197: ok 3747
197: ok 3748
197: ok 3749
197: ok 3750
197: ok 3751
197: ok 3752
197: ok 3753
197: ok 3754
197: ok 3755
197: ok 3756
197: ok 3757
197: ok 3758
197: ok 3759
197: ok 3760
197: ok 3761
197: ok 3762
197: ok 3763
197: ok 3764
197: ok 3765
197: ok 3766
197: ok 3767
197: ok 3768
197: ok 3769
197: ok 3770
197: ok 3771
197: ok 3772
197: ok 3773
197: ok 3774
197: ok 3775
197: ok 3776
197: ok 3777
197: ok 3778
197: ok 3779
197: ok 3780
197: ok 3781
197: ok 3782
197: ok 3783
197: ok 3784
197: ok 3785
197: ok 3786
197: ok 3787
197: ok 3788
197: ok 3789
197: ok 3790
197: ok 3791
197: ok 3792
197: ok 3793
197: ok 3794
197: ok 3795
197: ok 3796
197: ok 3797
197: ok 3798
197: ok 3799
197: ok 3800
197: ok 3801
197: ok 3802
197: ok 3803
197: ok 3804
197: ok 3805
197: ok 3806
197: ok 3807
197: ok 3808
197: ok 3809
197: ok 3810
197: ok 3811
197: ok 3812
197: ok 3813
197: ok 3814
197: ok 3815
197: ok 3816
197: ok 3817
197: ok 3818
197: ok 3819
197: ok 3820
197: ok 3821
197: ok 3822
197: ok 3823
197: ok 3824
197: ok 3825
197: ok 3826
197: ok 3827
197: ok 3828
197: ok 3829
197: ok 3830
197: ok 3831
197: ok 3832
197: ok 3833
197: ok 3834
197: ok 3835
197: ok 3836
197: ok 3837
197: ok 3838
197: ok 3839
197: ok 3840
197: ok 3841
197: ok 3842
197: ok 3843
197: ok 3844
197: ok 3845
197: ok 3846
197: ok 3847
197: ok 3848
197: ok 3849
197: ok 3850
197: ok 3851
197: ok 3852
197: ok 3853
197: ok 3854
197: ok 3855
197: ok 3856
197: ok 3857
197: ok 3858
197: ok 3859
197: ok 3860
197: ok 3861
197: ok 3862
197: ok 3863
197: ok 3864
197: ok 3865
197: ok 3866
197: ok 3867
197: ok 3868
197: ok 3869
197: ok 3870
197: ok 3871
197: ok 3872
197: ok 3873
197: ok 3874
197: ok 3875
197: ok 3876
197: ok 3877
197: ok 3878
197: ok 3879
197: ok 3880
197: ok 3881
197: ok 3882
197: ok 3883
197: ok 3884
197: ok 3885
197: ok 3886
197: ok 3887
197: ok 3888
197: ok 3889
197: ok 3890
197: ok 3891
197: ok 3892
197: ok 3893
197: ok 3894
197: ok 3895
197: ok 3896
197: ok 3897
197: ok 3898
197: ok 3899
197: ok 3900
197: ok 3901
197: ok 3902
197: ok 3903
197: ok 3904
197: ok 3905
197: ok 3906
197: ok 3907
197: ok 3908
197: ok 3909
197: ok 3910
197: ok 3911
197: ok 3912
197: ok 3913
197: ok 3914
197: ok 3915
197: ok 3916
197: ok 3917
197: ok 3918
197: ok 3919
197: ok 3920
197: ok 3921
197: ok 3922
197: ok 3923
197: ok 3924
197: ok 3925
197: ok 3926
197: ok 3927
197: ok 3928
197: ok 3929
197: ok 3930
197: ok 3931
197: ok 3932
197: ok 3933
197: ok 3934
197: ok 3935
197: ok 3936
197: ok 3937
197: ok 3938
197: ok 3939
197: ok 3940
197: ok 3941
197: ok 3942
197: ok 3943
197: ok 3944
197: ok 3945
197: ok 3946
197: ok 3947
197: ok 3948
197: ok 3949
197: ok 3950
197: ok 3951
197: ok 3952
197: ok 3953
197: ok 3954
197: ok 3955
197: ok 3956
197: ok 3957
197: ok 3958
197: ok 3959
197: ok 3960
197: ok 3961
197: ok 3962
197: ok 3963
197: ok 3964
197: ok 3965
197: ok 3966
197: ok 3967
197: ok 3968
197: ok 3969
197: ok 3970
197: ok 3971
197: ok 3972
197: ok 3973
197: ok 3974
197: ok 3975
197: ok 3976
197: ok 3977
197: ok 3978
197: ok 3979
197: ok 3980
197: ok 3981
197: ok 3982
197: ok 3983
197: ok 3984
197: ok 3985
197: ok 3986
197: ok 3987
197: ok 3988
197: ok 3989
197: ok 3990
197: ok 3991
197: ok 3992
197: ok 3993
197: ok 3994
197: ok 3995
197: ok 3996
197: ok 3997
197: ok 3998
197: ok 3999
197: ok 4000
197: ok 4001
197: ok 4002
197: ok 4003
197: ok 4004
197: ok 4005
197: ok 4006
197: ok 4007
197: ok 4008
197: ok 4009
197: ok 4010
197: ok 4011
197: ok 4012
197: ok 4013
197: ok 4014
197: ok 4015
197: ok 4016
197: ok 4017
197: ok 4018
197: ok 4019
197: ok 4020
197: ok 4021
197: ok 4022
197: ok 4023
197: ok 4024
197: ok 4025
197: ok 4026
197: ok 4027
197: ok 4028
197: ok 4029
197: ok 4030
197: ok 4031
197: ok 4032
197: ok 4033
197: ok 4034
197: ok 4035
197: ok 4036
197: ok 4037
197: ok 4038
197: ok 4039
197: ok 4040
197: ok 4041
197: ok 4042
197: ok 4043
197: ok 4044
197: ok 4045
197: ok 4046
197: ok 4047
197: ok 4048
197: ok 4049
197: ok 4050
197: ok 4051
197: ok 4052
197: ok 4053
197: ok 4054
197: ok 4055
197: ok 4056
197: ok 4057
197: ok 4058
197: ok 4059
197: ok 4060
197: ok 4061
197: ok 4062
197: ok 4063
197: ok 4064
197: ok 4065
197: ok 4066
197: ok 4067
197: ok 4068
197: ok 4069
197: ok 4070
197: ok 4071
197: ok 4072
197: ok 4073
197: ok 4074
197: ok 4075
197: ok 4076
197: ok 4077
197: ok 4078
197: ok 4079
197: ok 4080
197: ok 4081
197: ok 4082
197: ok 4083
197: ok 4084
197: ok 4085
197: ok 4086
197: ok 4087
197: ok 4088
197: ok 4089
197: ok 4090
197: ok 4091
197: ok 4092
197: ok 4093
197: ok 4094
197: ok 4095
197: ok 4096
197: ok 4097
197: ok 4098
197: ok 4099
197: ok 4100
197: ok 4101
197: ok 4102
197: ok 4103
197: ok 4104
197: ok 4105
197: ok 4106
197: ok 4107
197: ok 4108
197: ok 4109
197: ok 4110
197: ok 4111
197: ok 4112
197: ok 4113
197: ok 4114
197: ok 4115
197: ok 4116
197: ok 4117
197: ok 4118
197: ok 4119
197: ok 4120
197: ok 4121
197: ok 4122
197: ok 4123
197: ok 4124
197: ok 4125
197: ok 4126
197: ok 4127
197: ok 4128
197: ok 4129
197: ok 4130
197: ok 4131
197: ok 4132
197: ok 4133
197: ok 4134
197: ok 4135
197: ok 4136
197: ok 4137
197: ok 4138
197: ok 4139
197: ok 4140
197: ok 4141
197: ok 4142
197: ok 4143
197: ok 4144
197: ok 4145
197: ok 4146
197: ok 4147
197: ok 4148
197: ok 4149
197: ok 4150
197: ok 4151
197: ok 4152
197: ok 4153
197: ok 4154
197: ok 4155
197: ok 4156
197: ok 4157
197: ok 4158
197: ok 4159
197: ok 4160
197: ok 4161
197: ok 4162
197: ok 4163
197: ok 4164
197: ok 4165
197: ok 4166
197: ok 4167
197: ok 4168
197: ok 4169
197: ok 4170
197: ok 4171
197: ok 4172
197: ok 4173
197: ok 4174
197: ok 4175
197: ok 4176
197: ok 4177
197: ok 4178
197: ok 4179
197: ok 4180
197: ok 4181
197: ok 4182
197: ok 4183
197: ok 4184
197: ok 4185
197: ok 4186
197: ok 4187
197: ok 4188
197: ok 4189
197: ok 4190
197: ok 4191
197: ok 4192
197: ok 4193
197: ok 4194
197: ok 4195
197: ok 4196
197: ok 4197
197: ok 4198
197: ok 4199
197: ok 4200
197: ok 4201
197: ok 4202
197: ok 4203
197: ok 4204
197: ok 4205
197: ok 4206
197: ok 4207
197: ok 4208
197: ok 4209
197: ok 4210
197: ok 4211
197: ok 4212
197: ok 4213
197: ok 4214
197: ok 4215
197: ok 4216
197: ok 4217
197: ok 4218
197: ok 4219
197: ok 4220
197: ok 4221
197: ok 4222
197: ok 4223
197: ok 4224
197: ok 4225
197: ok 4226
197: ok 4227
197: ok 4228
197: ok 4229
197: ok 4230
197: ok 4231
197: ok 4232
197: ok 4233
197: ok 4234
197: ok 4235
197: ok 4236
197: ok 4237
197: ok 4238
197: ok 4239
197: ok 4240
197: ok 4241
197: ok 4242
197: ok 4243
197: ok 4244
197: ok 4245
197: ok 4246
197: ok 4247
197: ok 4248
197: ok 4249
197: ok 4250
197: ok 4251
197: ok 4252
197: ok 4253
197: ok 4254
197: ok 4255
197: ok 4256
197: ok 4257
197: ok 4258
197: ok 4259
197: ok 4260
197: ok 4261
197: ok 4262
197: ok 4263
197: ok 4264
197: ok 4265
197: ok 4266
197: ok 4267
197: ok 4268
197: ok 4269
197: ok 4270
197: ok 4271
197: ok 4272
197: ok 4273
197: ok 4274
197: ok 4275
197: ok 4276
197: ok 4277
197: ok 4278
197: ok 4279
197: ok 4280
197: ok 4281
197: ok 4282
197: ok 4283
197: ok 4284
197: ok 4285
197: ok 4286
197: ok 4287
197: ok 4288
197: ok 4289
197: ok 4290
197: ok 4291
197: ok 4292
197: ok 4293
197: ok 4294
197: ok 4295
197: ok 4296
197: ok 4297
197: ok 4298
197: ok 4299
197: ok 4300
197: ok 4301
197: ok 4302
197: ok 4303
197: ok 4304
197: ok 4305
197: ok 4306
197: ok 4307
197: ok 4308
197: ok 4309
197: ok 4310
197: ok 4311
197: ok 4312
197: ok 4313
197: ok 4314
197: ok 4315
197: ok 4316
197: ok 4317
197: ok 4318
197: ok 4319
197: ok 4320
197: ok 4321
197: ok 4322
197: ok 4323
197: ok 4324
197: ok 4325
197: ok 4326
197: ok 4327
197: ok 4328
197: ok 4329
197: ok 4330
197: ok 4331
197: ok 4332
197: ok 4333
197: ok 4334
197: ok 4335
197: ok 4336
197: ok 4337
197: ok 4338
197: ok 4339
197: ok 4340
197: ok 4341
197: ok 4342
197: ok 4343
197: ok 4344
197: ok 4345
197: ok 4346
197: ok 4347
197: ok 4348
197: ok 4349
197: ok 4350
197: ok 4351
197: ok 4352
197: ok 4353
197: ok 4354
197: ok 4355
197: ok 4356
197: ok 4357
197: ok 4358
197: ok 4359
197: ok 4360
197: ok 4361
197: ok 4362
197: ok 4363
197: ok 4364
197: ok 4365
197: ok 4366
197: ok 4367
197: ok 4368
197: ok 4369
197: ok 4370
197: ok 4371
197: ok 4372
197: ok 4373
197: ok 4374
197: ok 4375
197: ok 4376
197: ok 4377
197: ok 4378
197: ok 4379
197: ok 4380
197: ok 4381
197: ok 4382
197: ok 4383
197: ok 4384
197: ok 4385
197: ok 4386
197: ok 4387
197: ok 4388
197: ok 4389
197: ok 4390
197: ok 4391
197: ok 4392
197: ok 4393
197: ok 4394
197: ok 4395
197: ok 4396
197: ok 4397
197: ok 4398
197: ok 4399
197: ok 4400
197: ok 4401
197: ok 4402
197: ok 4403
197: ok 4404
197: ok 4405
197: ok 4406
197: ok 4407
197: ok 4408
197: ok 4409
197: ok 4410
197: ok 4411
197: ok 4412
197: ok 4413
197: ok 4414
197: ok 4415
197: ok 4416
197: ok 4417
197: ok 4418
197: ok 4419
197: ok 4420
197: ok 4421
197: ok 4422
197: ok 4423
197: ok 4424
197: ok 4425
197: ok 4426
197: ok 4427
197: ok 4428
197: ok 4429
197: ok 4430
197: ok 4431
197: ok 4432
197: ok 4433
197: ok 4434
197: ok 4435
197: ok 4436
197: ok 4437
197: ok 4438
197: ok 4439
197: ok 4440
197: ok 4441
197: ok 4442
197: ok 4443
197: ok 4444
197: ok 4445
197: ok 4446
197: ok 4447
197: ok 4448
197: ok 4449
197: ok 4450
197: ok 4451
197: ok 4452
197: ok 4453
197: ok 4454
197: ok 4455
197: ok 4456
197: ok 4457
197: ok 4458
197: ok 4459
197: ok 4460
197: ok 4461
197: ok 4462
197: ok 4463
197: ok 4464
197: ok 4465
197: ok 4466
197: ok 4467
197: ok 4468
197: ok 4469
197: ok 4470
197: ok 4471
197: ok 4472
197: ok 4473
197: ok 4474
197: ok 4475
197: ok 4476
197: ok 4477
197: ok 4478
197: ok 4479
197: ok 4480
197: ok 4481
197: ok 4482
197: ok 4483
197: ok 4484
197: ok 4485
197: ok 4486
197: ok 4487
197: ok 4488
197: ok 4489
197: ok 4490
197: ok 4491
197: ok 4492
197: ok 4493
197: ok 4494
197: ok 4495
197: ok 4496
197: ok 4497
197: ok 4498
197: ok 4499
197: ok 4500
197: ok 4501
197: ok 4502
197: ok 4503
197: ok 4504
197: ok 4505
197: ok 4506
197: ok 4507
197: ok 4508
197: ok 4509
197: ok 4510
197: ok 4511
197: ok 4512
197: ok 4513
197: ok 4514
197: ok 4515
197: ok 4516
197: ok 4517
197: ok 4518
197: ok 4519
197: ok 4520
197: ok 4521
197: ok 4522
197: ok 4523
197: ok 4524
197: ok 4525
197: ok 4526
197: ok 4527
197: ok 4528
197: ok 4529
197: ok 4530
197: ok 4531
197: ok 4532
197: ok 4533
197: ok 4534
197: ok 4535
197: ok 4536
197: ok 4537
197: ok 4538
197: ok 4539
197: ok 4540
197: ok 4541
197: ok 4542
197: ok 4543
197: ok 4544
197: ok 4545
197: ok 4546
197: ok 4547
197: ok 4548
197: ok 4549
197: ok 4550
197: ok 4551
197: ok 4552
197: ok 4553
197: ok 4554
197: ok 4555
197: ok 4556
197: ok 4557
197: ok 4558
197: ok 4559
197: ok 4560
197: ok 4561
197: ok 4562
197: ok 4563
197: ok 4564
197: ok 4565
197: ok 4566
197: ok 4567
197: ok 4568
197: ok 4569
197: ok 4570
197: ok 4571
197: ok 4572
197: ok 4573
197: ok 4574
197: ok 4575
197: ok 4576
197: ok 4577
197: ok 4578
197: ok 4579
197: ok 4580
197: ok 4581
197: ok 4582
197: ok 4583
197: ok 4584
197: ok 4585
197: ok 4586
197: ok 4587
197: ok 4588
197: ok 4589
197: ok 4590
197: ok 4591
197: ok 4592
197: ok 4593
197: ok 4594
197: ok 4595
197: ok 4596
197: ok 4597
197: ok 4598
197: ok 4599
197: ok 4600
197: ok 4601
197: ok 4602
197: ok 4603
197: ok 4604
197: ok 4605
197: ok 4606
197: ok 4607
197: ok 4608
197: ok 4609
197: ok 4610
197: ok 4611
197: ok 4612
197: ok 4613
197: ok 4614
197: ok 4615
197: ok 4616
197: ok 4617
197: ok 4618
197: ok 4619
197: ok 4620
197: ok 4621
197: ok 4622
197: ok 4623
197: ok 4624
197: ok 4625
197: ok 4626
197: ok 4627
197: ok 4628
197: ok 4629
197: ok 4630
197: ok 4631
197: ok 4632
197: ok 4633
197: ok 4634
197: ok 4635
197: ok 4636
197: ok 4637
197: ok 4638
197: ok 4639
197: ok 4640
197: ok 4641
197: ok 4642
197: ok 4643
197: ok 4644
197: ok 4645
197: ok 4646
197: ok 4647
197: ok 4648
197: ok 4649
197: ok 4650
197: ok 4651
197: ok 4652
197: ok 4653
197: ok 4654
197: ok 4655
197: ok 4656
197: ok 4657
197: ok 4658
197: ok 4659
197: ok 4660
197: ok 4661
197: ok 4662
197: ok 4663
197: ok 4664
197: ok 4665
197: ok 4666
197: ok 4667
197: ok 4668
197: ok 4669
197: ok 4670
197: ok 4671
197: ok 4672
197: ok 4673
197: ok 4674
197: ok 4675
197: ok 4676
197: ok 4677
197: ok 4678
197: ok 4679
197: ok 4680
197: ok 4681
197: ok 4682
197: ok 4683
197: ok 4684
197: ok 4685
197: ok 4686
197: ok 4687
197: ok 4688
197: ok 4689
197: ok 4690
197: ok 4691
197: ok 4692
197: ok 4693
197: ok 4694
197: ok 4695
197: ok 4696
197: ok 4697
197: ok 4698
197: ok 4699
197: ok 4700
197: ok 4701
197: ok 4702
197: ok 4703
197: ok 4704
197: ok 4705
197: ok 4706
197: ok 4707
197: ok 4708
197: ok 4709
197: ok 4710
197: ok 4711
197: ok 4712
197: ok 4713
197: ok 4714
197: ok 4715
197: ok 4716
197: ok 4717
197: ok 4718
197: ok 4719
197: ok 4720
197: ok 4721
197: ok 4722
197: ok 4723
197: ok 4724
197: ok 4725
197: ok 4726
197: ok 4727
197: ok 4728
197: ok 4729
197: ok 4730
197: ok 4731
197: ok 4732
197: ok 4733
197: ok 4734
197: ok 4735
197: ok 4736
197: ok 4737
197: ok 4738
197: ok 4739
197: ok 4740
197: ok 4741
197: ok 4742
197: ok 4743
197: ok 4744
197: ok 4745
197: ok 4746
197: ok 4747
197: ok 4748
197: ok 4749
197: ok 4750
197: ok 4751
197: ok 4752
197: ok 4753
197: ok 4754
197: ok 4755
197: ok 4756
197: ok 4757
197: ok 4758
197: ok 4759
197: ok 4760
197: ok 4761
197: ok 4762
197: ok 4763
197: ok 4764
197: ok 4765
197: ok 4766
197: ok 4767
197: ok 4768
197: ok 4769
197: ok 4770
197: ok 4771
197: ok 4772
197: ok 4773
197: ok 4774
197: ok 4775
197: ok 4776
197: ok 4777
197: ok 4778
197: ok 4779
197: ok 4780
197: ok 4781
197: ok 4782
197: ok 4783
197: ok 4784
197: ok 4785
197: ok 4786
197: ok 4787
197: ok 4788
197: ok 4789
197: ok 4790
197: ok 4791
197: ok 4792
197: ok 4793
197: ok 4794
197: ok 4795
197: ok 4796
197: ok 4797
197: ok 4798
197: ok 4799
197: ok 4800
197: ok 4801
197: ok 4802
197: ok 4803
197: ok 4804
197: ok 4805
197: ok 4806
197: ok 4807
197: ok 4808
197: ok 4809
197: ok 4810
197: ok 4811
197: ok 4812
197: ok 4813
197: ok 4814
197: ok 4815
197: ok 4816
197: ok 4817
197: ok 4818
197: ok 4819
197: ok 4820
197: ok 4821
197: ok 4822
197: ok 4823
197: ok 4824
197: ok 4825
197: ok 4826
197: ok 4827
197: ok 4828
197: ok 4829
197: ok 4830
197: ok 4831
197: ok 4832
197: ok 4833
197: ok 4834
197: ok 4835
197: ok 4836
197: ok 4837
197: ok 4838
197: ok 4839
197: ok 4840
197: ok 4841
197: ok 4842
197: ok 4843
197: ok 4844
197: ok 4845
197: ok 4846
197: ok 4847
197: ok 4848
197: ok 4849
197: ok 4850
197: ok 4851
197: ok 4852
197: ok 4853
197: ok 4854
197: ok 4855
197: ok 4856
197: ok 4857
197: ok 4858
197: ok 4859
197: ok 4860
197: ok 4861
197: ok 4862
197: ok 4863
197: ok 4864
197: ok 4865
197: ok 4866
197: ok 4867
197: ok 4868
197: ok 4869
197: ok 4870
197: ok 4871
197: ok 4872
197: ok 4873
197: ok 4874
197: ok 4875
197: ok 4876
197: ok 4877
197: ok 4878
197: ok 4879
197: ok 4880
197: ok 4881
197: ok 4882
197: ok 4883
197: ok 4884
197: ok 4885
197: ok 4886
197: ok 4887
197: ok 4888
197: ok 4889
197: ok 4890
197: ok 4891
197: ok 4892
197: ok 4893
197: ok 4894
197: ok 4895
197: ok 4896
197: ok 4897
197: ok 4898
197: ok 4899
197: ok 4900
197: ok 4901
197: ok 4902
197: ok 4903
197: ok 4904
197: ok 4905
197: ok 4906
197: ok 4907
197: ok 4908
197: ok 4909
197: ok 4910
197: ok 4911
197: ok 4912
197: ok 4913
197: ok 4914
197: ok 4915
197: ok 4916
197: ok 4917
197: ok 4918
197: ok 4919
197: ok 4920
197: ok 4921
197: ok 4922
197: ok 4923
197: ok 4924
197: ok 4925
197: ok 4926
197: ok 4927
197: ok 4928
197: ok 4929
197: ok 4930
197: ok 4931
197: ok 4932
197: ok 4933
197: ok 4934
197: ok 4935
197: ok 4936
197: ok 4937
197: ok 4938
197: ok 4939
197: ok 4940
197: ok 4941
197: ok 4942
197: ok 4943
197: ok 4944
197: ok 4945
197: ok 4946
197: ok 4947
197: ok 4948
197: ok 4949
197: ok 4950
197: ok 4951
197: ok 4952
197: ok 4953
197: ok 4954
197: ok 4955
197: ok 4956
197: ok 4957
197: ok 4958
197: ok 4959
197: ok 4960
197: ok 4961
197: ok 4962
197: ok 4963
197: ok 4964
197: ok 4965
197: ok 4966
197: ok 4967
197: ok 4968
197: ok 4969
197: ok 4970
197: ok 4971
197: ok 4972
197: ok 4973
197: ok 4974
197: ok 4975
197: ok 4976
197: ok 4977
197: ok 4978
197: ok 4979
197: ok 4980
197: ok 4981
197: ok 4982
197: ok 4983
197: ok 4984
197: ok 4985
197: ok 4986
197: ok 4987
197: ok 4988
197: ok 4989
197: ok 4990
197: ok 4991
197: ok 4992
197: ok 4993
197: ok 4994
197: ok 4995
197: ok 4996
197: ok 4997
197: ok 4998
197: ok 4999
197: ok 5000
197: ok 5001
197: ok 5002
197: ok 5003
197: ok 5004
197: ok 5005
197: ok 5006
197: ok 5007
197: ok 5008
197: ok 5009
197: ok 5010
197: ok 5011
197: ok 5012
197: ok 5013
197: ok 5014
197: ok 5015
197: ok 5016
197: ok 5017
197: ok 5018
197: ok 5019
197: ok 5020
197: ok 5021
197: ok 5022
197: ok 5023
197: ok 5024
197: ok 5025
197: ok 5026
197: ok 5027
197: ok 5028
197: ok 5029
197: ok 5030
197: ok 5031
197: ok 5032
197: ok 5033
197: ok 5034
197: ok 5035
197: ok 5036
197: ok 5037
197: ok 5038
197: ok 5039
197: ok 5040
197: ok 5041
197: ok 5042
197: ok 5043
197: ok 5044
197: ok 5045
197: ok 5046
197: ok 5047
197: ok 5048
197: ok 5049
197: ok 5050
197: ok 5051
197: ok 5052
197: ok 5053
197: ok 5054
197: ok 5055
197: ok 5056
197: ok 5057
197: ok 5058
197: ok 5059
197: ok 5060
197: ok 5061
197: ok 5062
197: ok 5063
197: ok 5064
197: ok 5065
197: ok 5066
197: ok 5067
197: ok 5068
197: ok 5069
197: ok 5070
197: ok 5071
197: ok 5072
197: ok 5073
197: ok 5074
197: ok 5075
197: ok 5076
197: ok 5077
197: ok 5078
197: ok 5079
197: ok 5080
197: ok 5081
197: ok 5082
197: ok 5083
197: ok 5084
197: ok 5085
197: ok 5086
197: ok 5087
197: ok 5088
197: ok 5089
197: ok 5090
197: ok 5091
197: ok 5092
197: ok 5093
197: ok 5094
197: ok 5095
197: ok 5096
197: ok 5097
197: ok 5098
197: ok 5099
197: ok 5100
197: ok 5101
197: ok 5102
197: ok 5103
197: ok 5104
197: ok 5105
197: ok 5106
197: ok 5107
197: ok 5108
197: ok 5109
197: ok 5110
197: ok 5111
197: ok 5112
197: ok 5113
197: ok 5114
197: ok 5115
197: ok 5116
197: ok 5117
197: ok 5118
197: ok 5119
197: ok 5120
197: ok 5121
197: ok 5122
197: ok 5123
197: ok 5124
197: ok 5125
197: ok 5126
197: ok 5127
197: ok 5128
197: ok 5129
197: ok 5130
197: ok 5131
197: ok 5132
197: ok 5133
197: ok 5134
197: ok 5135
197: ok 5136
197: ok 5137
197: ok 5138
197: ok 5139
197: ok 5140
197: ok 5141
197: ok 5142
197: ok 5143
197: ok 5144
197: ok 5145
197: ok 5146
197: ok 5147
197: ok 5148
197: ok 5149
197: ok 5150
197: ok 5151
197: ok 5152
197: ok 5153
197: ok 5154
197: ok 5155
197: ok 5156
197: ok 5157
197: ok 5158
197: ok 5159
197: ok 5160
197: ok 5161
197: ok 5162
197: ok 5163
197: ok 5164
197: ok 5165
197: ok 5166
197: ok 5167
197: ok 5168
197: ok 5169
197: ok 5170
197: ok 5171
197: ok 5172
197: ok 5173
197: ok 5174
197: ok 5175
197: ok 5176
197: ok 5177
197: ok 5178
197: ok 5179
197: ok 5180
197: ok 5181
197: ok 5182
197: ok 5183
197: ok 5184
197: ok 5185
197: ok 5186
197: ok 5187
197: ok 5188
197: ok 5189
197: ok 5190
197: ok 5191
197: ok 5192
197: ok 5193
197: ok 5194
197: ok 5195
197: ok 5196
197: ok 5197
197: ok 5198
197: ok 5199
197: ok 5200
197: ok 5201
197: ok 5202
197: ok 5203
197: ok 5204
197: ok 5205
197: ok 5206
197: ok 5207
197: ok 5208
197: ok 5209
197: ok 5210
197: ok 5211
197: ok 5212
197: ok 5213
197: ok 5214
197: ok 5215
197: ok 5216
197: ok 5217
197: ok 5218
197: ok 5219
197: ok 5220
197: ok 5221
197: ok 5222
197: ok 5223
197: ok 5224
197: ok 5225
197: ok 5226
197: ok 5227
197: ok 5228
197: ok 5229
197: ok 5230
197: ok 5231
197: ok 5232
197: ok 5233
197: ok 5234
197: ok 5235
197: ok 5236
197: ok 5237
197: ok 5238
197: ok 5239
197: ok 5240
197: ok 5241
197: ok 5242
197: ok 5243
197: ok 5244
197: ok 5245
197: ok 5246
197: ok 5247
197: ok 5248
197: ok 5249
197: ok 5250
197: ok 5251
197: ok 5252
197: ok 5253
197: ok 5254
197: ok 5255
197: ok 5256
197: ok 5257
197: ok 5258
197: ok 5259
197: ok 5260
197: ok 5261
197: ok 5262
197: ok 5263
197: ok 5264
197: ok 5265
197: ok 5266
197: ok 5267
197: ok 5268
197: ok 5269
197: ok 5270
197: ok 5271
197: ok 5272
197: ok 5273
197: ok 5274
197: ok 5275
197: ok 5276
197: ok 5277
197: ok 5278
197: ok 5279
197: ok 5280
197: ok 5281
197: ok 5282
197: ok 5283
197: ok 5284
197: ok 5285
197: ok 5286
197: ok 5287
197: ok 5288
197: ok 5289
197: ok 5290
197: ok 5291
197: ok 5292
197: ok 5293
197: ok 5294
197: ok 5295
197: ok 5296
197: ok 5297
197: ok 5298
197: ok 5299
197: ok 5300
197: ok 5301
197: ok 5302
197: ok 5303
197: ok 5304
197: ok 5305
197: ok 5306
197: ok 5307
197: ok 5308
197: ok 5309
197: ok 5310
197: ok 5311
197: ok 5312
197: ok 5313
197: ok 5314
197: ok 5315
197: ok 5316
197: ok 5317
197: ok 5318
197: ok 5319
197: ok 5320
197: ok 5321
197: ok 5322
197: ok 5323
197: ok 5324
197: ok 5325
197: ok 5326
197: ok 5327
197: ok 5328
197: ok 5329
197: ok 5330
197: ok 5331
197: ok 5332
197: ok 5333
197: ok 5334
197: ok 5335
197: ok 5336
197: ok 5337
197: ok 5338
197: ok 5339
197: ok 5340
197: ok 5341
197: ok 5342
197: ok 5343
197: ok 5344
197: ok 5345
197: ok 5346
197: ok 5347
197: ok 5348
197: ok 5349
197: ok 5350
197: ok 5351
197: ok 5352
197: ok 5353
197: ok 5354
197: ok 5355
197: ok 5356
197: ok 5357
197: ok 5358
197: ok 5359
197: ok 5360
197: ok 5361
197: ok 5362
197: ok 5363
197: ok 5364
197: ok 5365
197: ok 5366
197: ok 5367
197: ok 5368
197: ok 5369
197: ok 5370
197: ok 5371
197: ok 5372
197: ok 5373
197: ok 5374
197: ok 5375
197: ok 5376
197: ok 5377
197: ok 5378
197: ok 5379
197: ok 5380
197: ok 5381
197: ok 5382
197: ok 5383
197: ok 5384
197: ok 5385
197: ok 5386
197: ok 5387
197: ok 5388
197: ok 5389
197: ok 5390
197: ok 5391
197: ok 5392
197: ok 5393
197: ok 5394
197: ok 5395
197: ok 5396
197: ok 5397
197: ok 5398
197: ok 5399
197: ok 5400
197: ok 5401
197: ok 5402
197: ok 5403
197: ok 5404
197: ok 5405
197: ok 5406
197: ok 5407
197: ok 5408
197: ok 5409
197: ok 5410
197: ok 5411
197: ok 5412
197: ok 5413
197: ok 5414
197: ok 5415
197: ok 5416
197: ok 5417
197: ok 5418
197: ok 5419
197: ok 5420
197: ok 5421
197: ok 5422
197: ok 5423
197: ok 5424
197: ok 5425
197: ok 5426
197: ok 5427
197: ok 5428
197: ok 5429
197: ok 5430
197: ok 5431
197: ok 5432
197: ok 5433
197: ok 5434
197: ok 5435
197: ok 5436
197: ok 5437
197: ok 5438
197: ok 5439
197: ok 5440
197: ok 5441
197: ok 5442
197: ok 5443
197: ok 5444
197: ok 5445
197: ok 5446
197: ok 5447
197: ok 5448
197: ok 5449
197: ok 5450
197: ok 5451
197: ok 5452
197: ok 5453
197: ok 5454
197: ok 5455
197: ok 5456
197: ok 5457
197: ok 5458
197: ok 5459
197: ok 5460
197: ok 5461
197: ok 5462
197: ok 5463
197: ok 5464
197: ok 5465
197: ok 5466
197: ok 5467
197: ok 5468
197: ok 5469
197: ok 5470
197: ok 5471
197: ok 5472
197: ok 5473
197: ok 5474
197: ok 5475
197: ok 5476
197: ok 5477
197: ok 5478
197: ok 5479
197: ok 5480
197: ok 5481
197: ok 5482
197: ok 5483
197: ok 5484
197: ok 5485
197: ok 5486
197: ok 5487
197: ok 5488
197: ok 5489
197: ok 5490
197: ok 5491
197: ok 5492
197: ok 5493
197: ok 5494
197: ok 5495
197: ok 5496
197: ok 5497
197: ok 5498
197: ok 5499
197: ok 5500
197: ok 5501
197: ok 5502
197: ok 5503
197: ok 5504
197: ok 5505
197: ok 5506
197: ok 5507
197: ok 5508
197: ok 5509
197: ok 5510
197: ok 5511
197: ok 5512
197: ok 5513
197: ok 5514
197: ok 5515
197: ok 5516
197: ok 5517
197: ok 5518
197: ok 5519
197: ok 5520
197: ok 5521
197: ok 5522
197: ok 5523
197: ok 5524
197: ok 5525
197: ok 5526
197: ok 5527
197: ok 5528
197: ok 5529
197: ok 5530
197: ok 5531
197: ok 5532
197: ok 5533
197: ok 5534
197: ok 5535
197: ok 5536
197: ok 5537
197: ok 5538
197: ok 5539
197: ok 5540
197: ok 5541
197: ok 5542
197: ok 5543
197: ok 5544
197: ok 5545
197: ok 5546
197: ok 5547
197: ok 5548
197: ok 5549
197: ok 5550
197: ok 5551
197: ok 5552
197: ok 5553
197: ok 5554
197: ok 5555
197: ok 5556
197: ok 5557
197: ok 5558
197: ok 5559
197: ok 5560
197: ok 5561
197: ok 5562
197: ok 5563
197: ok 5564
197: ok 5565
197: ok 5566
197: ok 5567
197: ok 5568
197: ok 5569
197: ok 5570
197: ok 5571
197: ok 5572
197: ok 5573
197: ok 5574
197: ok 5575
197: ok 5576
197: ok 5577
197: ok 5578
197: ok 5579
197: ok 5580
197: ok 5581
197: ok 5582
197: ok 5583
197: ok 5584
197: ok 5585
197: ok 5586
197: ok 5587
197: ok 5588
197: ok 5589
197: ok 5590
197: ok 5591
197: ok 5592
197: ok 5593
197: ok 5594
197: ok 5595
197: ok 5596
197: ok 5597
197: ok 5598
197: ok 5599
197: ok 5600
197: ok 5601
197: ok 5602
197: ok 5603
197: ok 5604
197: ok 5605
197: ok 5606
197: ok 5607
197: ok 5608
197: ok 5609
197: ok 5610
197: ok 5611
197: ok 5612
197: ok 5613
197: ok 5614
197: ok 5615
197: ok 5616
197: ok 5617
197: ok 5618
197: ok 5619
197: ok 5620
197: ok 5621
197: ok 5622
197: ok 5623
197: ok 5624
197: ok 5625
197: ok 5626
197: ok 5627
197: ok 5628
197: ok 5629
197: ok 5630
197: ok 5631
197: ok 5632
197: ok 5633
197: ok 5634
197: ok 5635
197: ok 5636
197: ok 5637
197: ok 5638
197: ok 5639
197: ok 5640
197: ok 5641
197: ok 5642
197: ok 5643
197: ok 5644
197: ok 5645
197: ok 5646
197: ok 5647
197: ok 5648
197: ok 5649
197: ok 5650
197: ok 5651
197: ok 5652
197: ok 5653
197: ok 5654
197: ok 5655
197: ok 5656
197: ok 5657
197: ok 5658
197: ok 5659
197: ok 5660
197: ok 5661
197: ok 5662
197: ok 5663
197: ok 5664
197: ok 5665
197: ok 5666
197: ok 5667
197: ok 5668
197: ok 5669
197: ok 5670
197: ok 5671
197: ok 5672
197: ok 5673
197: ok 5674
197: ok 5675
197: ok 5676
197: ok 5677
197: ok 5678
197: ok 5679
197: ok 5680
197: ok 5681
197: ok 5682
197: ok 5683
197: ok 5684
197: ok 5685
197: ok 5686
197: ok 5687
197: ok 5688
197: ok 5689
197: ok 5690
197: ok 5691
197: ok 5692
197: ok 5693
197: ok 5694
197: ok 5695
197: ok 5696
197: ok 5697
197: ok 5698
197: ok 5699
197: ok 5700
197: ok 5701
197: ok 5702
197: ok 5703
197: ok 5704
197: ok 5705
197: ok 5706
197: ok 5707
197: ok 5708
197: ok 5709
197: ok 5710
197: ok 5711
197: ok 5712
197: ok 5713
197: ok 5714
197: ok 5715
197: ok 5716
197: ok 5717
197: ok 5718
197: ok 5719
197: ok 5720
197: ok 5721
197: ok 5722
197: ok 5723
197: ok 5724
197: ok 5725
197: ok 5726
197: ok 5727
197: ok 5728
197: ok 5729
197: ok 5730
197: ok 5731
197: ok 5732
197: ok 5733
197: ok 5734
197: ok 5735
197: ok 5736
197: ok 5737
197: ok 5738
197: ok 5739
197: ok 5740
197: ok 5741
197: ok 5742
197: ok 5743
197: ok 5744
197: ok 5745
197: ok 5746
197: ok 5747
197: ok 5748
197: ok 5749
197: ok 5750
197: ok 5751
197: ok 5752
197: ok 5753
197: ok 5754
197: ok 5755
197: ok 5756
197: ok 5757
197: ok 5758
197: ok 5759
197: ok 5760
197: ok 5761
197: ok 5762
197: ok 5763
197: ok 5764
197: ok 5765
197: ok 5766
197: ok 5767
197: ok 5768
197: ok 5769
197: ok 5770
197: ok 5771
197: ok 5772
197: ok 5773
197: ok 5774
197: ok 5775
197: ok 5776
197: ok 5777
197: ok 5778
197: ok 5779
197: ok 5780
197: ok 5781
197: ok 5782
197: ok 5783
197: ok 5784
197: ok 5785
197: ok 5786
197: ok 5787
197: ok 5788
197: ok 5789
197: ok 5790
197: ok 5791
197: ok 5792
197: ok 5793
197: ok 5794
197: ok 5795
197: ok 5796
197: ok 5797
197: ok 5798
197: ok 5799
197: ok 5800
197: ok 5801
197: ok 5802
197: ok 5803
197: ok 5804
197: ok 5805
197: ok 5806
197: ok 5807
197: ok 5808
197: ok 5809
197: ok 5810
197: ok 5811
197: ok 5812
197: ok 5813
197: ok 5814
197: ok 5815
197: ok 5816
197: ok 5817
197: ok 5818
197: ok 5819
197: ok 5820
197: ok 5821
197: ok 5822
197: ok 5823
197: ok 5824
197: ok 5825
197: ok 5826
197: ok 5827
197: ok 5828
197: ok 5829
197: ok 5830
197: ok 5831
197: ok 5832
197: ok 5833
197: ok 5834
197: ok 5835
197: ok 5836
197: ok 5837
197: ok 5838
197: ok 5839
197: ok 5840
197: ok 5841
197: ok 5842
197: ok 5843
197: ok 5844
197: ok 5845
197: ok 5846
197: ok 5847
197: ok 5848
197: ok 5849
197: ok 5850
197: ok 5851
197: ok 5852
197: ok 5853
197: ok 5854
197: ok 5855
197: ok 5856
197: ok 5857
197: ok 5858
197: ok 5859
197: ok 5860
197: ok 5861
197: ok 5862
197: ok 5863
197: ok 5864
197: ok 5865
197: ok 5866
197: ok 5867
197: ok 5868
197: ok 5869
197: ok 5870
197: ok 5871
197: ok 5872
197: ok 5873
197: ok 5874
197: ok 5875
197: ok 5876
197: ok 5877
197: ok 5878
197: ok 5879
197: ok 5880
197: ok 5881
197: ok 5882
197: ok 5883
197: ok 5884
197: ok 5885
197: ok 5886
197: ok 5887
197: ok 5888
197: ok 5889
197: ok 5890
197: ok 5891
197: ok 5892
197: ok 5893
197: ok 5894
197: ok 5895
197: ok 5896
197: ok 5897
197: ok 5898
197: ok 5899
197: ok 5900
197: ok 5901
197: ok 5902
197: ok 5903
197: ok 5904
197: ok 5905
197: ok 5906
197: ok 5907
197: ok 5908
197: ok 5909
197: ok 5910
197: ok 5911
197: ok 5912
197: ok 5913
197: ok 5914
197: ok 5915
197: ok 5916
197: ok 5917
197: ok 5918
197: ok 5919
197: ok 5920
197: ok 5921
197: ok 5922
197: ok 5923
197: ok 5924
197: ok 5925
197: ok 5926
197: ok 5927
197: ok 5928
197: ok 5929
197: ok 5930
197: ok 5931
197: ok 5932
197: ok 5933
197: ok 5934
197: ok 5935
197: ok 5936
197: ok 5937
197: ok 5938
197: ok 5939
197: ok 5940
197: ok 5941
197: ok 5942
197: ok 5943
197: ok 5944
197: ok 5945
197: ok 5946
197: ok 5947
197: ok 5948
197: ok 5949
197: ok 5950
197: ok 5951
197: ok 5952
197: ok 5953
197: ok 5954
197: ok 5955
197: ok 5956
197: ok 5957
197: ok 5958
197: ok 5959
197: ok 5960
197: ok 5961
197: ok 5962
197: ok 5963
197: ok 5964
197: ok 5965
197: ok 5966
197: ok 5967
197: ok 5968
197: ok 5969
197: ok 5970
197: ok 5971
197: ok 5972
197: ok 5973
197: ok 5974
197: ok 5975
197: ok 5976
197: ok 5977
197: ok 5978
197: ok 5979
197: ok 5980
197: ok 5981
197: ok 5982
197: ok 5983
197: ok 5984
197: ok 5985
197: ok 5986
197: ok 5987
197: ok 5988
197: ok 5989
197: ok 5990
197: ok 5991
197: ok 5992
197: ok 5993
197: ok 5994
197: ok 5995
197: ok 5996
197: ok 5997
197: ok 5998
197: ok 5999
197: ok 6000
197: ok 6001
197: ok 6002
197: ok 6003
197: ok 6004
197: ok 6005
197: ok 6006
197: ok 6007
197: ok 6008
197: ok 6009
197: ok 6010
197: ok 6011
197: ok 6012
197: ok 6013
197: ok 6014
197: ok 6015
197: ok 6016
197: ok 6017
197: ok 6018
197: ok 6019
197: ok 6020
197: ok 6021
197: ok 6022
197: ok 6023
197: ok 6024
197: ok 6025
197: ok 6026
197: ok 6027
197: ok 6028
197: ok 6029
197: ok 6030
197: ok 6031
197: ok 6032
197: ok 6033
197: ok 6034
197: ok 6035
197: ok 6036
197: ok 6037
197: ok 6038
197: ok 6039
197: ok 6040
197: ok 6041
197: ok 6042
197: ok 6043
197: ok 6044
197: ok 6045
197: ok 6046
197: ok 6047
197: ok 6048
197: ok 6049
197: ok 6050
197: ok 6051
197: ok 6052
197: ok 6053
197: ok 6054
197: ok 6055
197: ok 6056
197: ok 6057
197: ok 6058
197: ok 6059
197: ok 6060
197: ok 6061
197: ok 6062
197: ok 6063
197: ok 6064
197: ok 6065
197: ok 6066
197: ok 6067
197: ok 6068
197: ok 6069
197: ok 6070
197: ok 6071
197: ok 6072
197: ok 6073
197: ok 6074
197: ok 6075
197: ok 6076
197: ok 6077
197: ok 6078
197: ok 6079
197: ok 6080
197: ok 6081
197: ok 6082
197: ok 6083
197: ok 6084
197: ok 6085
197: ok 6086
197: ok 6087
197: ok 6088
197: ok 6089
197: ok 6090
197: ok 6091
197: ok 6092
197: ok 6093
197: ok 6094
197: ok 6095
197: ok 6096
197: ok 6097
197: ok 6098
197: ok 6099
197: ok 6100
197: ok 6101
197: ok 6102
197: ok 6103
197: ok 6104
197: ok 6105
197: ok 6106
197: ok 6107
197: ok 6108
197: ok 6109
197: ok 6110
197: ok 6111
197: ok 6112
197: ok 6113
197: ok 6114
197: ok 6115
197: ok 6116
197: ok 6117
197: ok 6118
197: ok 6119
197: ok 6120
197: ok 6121
197: ok 6122
197: ok 6123
197: ok 6124
197: ok 6125
197: ok 6126
197: ok 6127
197: ok 6128
197: ok 6129
197: ok 6130
197: ok 6131
197: ok 6132
197: ok 6133
197: ok 6134
197: ok 6135
197: ok 6136
197: ok 6137
197: ok 6138
197: ok 6139
197: ok 6140
197: ok 6141
197: ok 6142
197: ok 6143
197: ok 6144
197: ok 6145
197: ok 6146
197: ok 6147
197: ok 6148
197: ok 6149
197: ok 6150
197: ok 6151
197: ok 6152
197: ok 6153
197: ok 6154
197: ok 6155
197: ok 6156
197: ok 6157
197: ok 6158
197: ok 6159
197: ok 6160
197: ok 6161
197: ok 6162
197: ok 6163
197: ok 6164
197: ok 6165
197: ok 6166
197: ok 6167
197: ok 6168
197: ok 6169
197: ok 6170
197: ok 6171
197: ok 6172
197: ok 6173
197: ok 6174
197: ok 6175
197: ok 6176
197: ok 6177
197: ok 6178
197: ok 6179
197: ok 6180
197: ok 6181
197: ok 6182
197: ok 6183
197: ok 6184
197: ok 6185
197: ok 6186
197: ok 6187
197: ok 6188
197: ok 6189
197: ok 6190
197: ok 6191
197: ok 6192
197: ok 6193
197: ok 6194
197: ok 6195
197: ok 6196
197: ok 6197
197: ok 6198
197: ok 6199
197: ok 6200
197: ok 6201
197: ok 6202
197: ok 6203
197: ok 6204
197: ok 6205
197: ok 6206
197: ok 6207
197: ok 6208
197: ok 6209
197: ok 6210
197: ok 6211
197: ok 6212
197: ok 6213
197: ok 6214
197: ok 6215
197: ok 6216
197: ok 6217
197: ok 6218
197: ok 6219
197: ok 6220
197: ok 6221
197: ok 6222
197: ok 6223
197: ok 6224
197: ok 6225
197: ok 6226
197: ok 6227
197: ok 6228
197: ok 6229
197: ok 6230
197: ok 6231
197: ok 6232
197: ok 6233
197: ok 6234
197: ok 6235
197: ok 6236
197: ok 6237
197: ok 6238
197: ok 6239
197: ok 6240
197: ok 6241
197: ok 6242
197: ok 6243
197: ok 6244
197: ok 6245
197: ok 6246
197: ok 6247
197: ok 6248
197: ok 6249
197: ok 6250
197: ok 6251
197: ok 6252
197: ok 6253
197: ok 6254
197: ok 6255
197: ok 6256
197: ok 6257
197: ok 6258
197: ok 6259
197: ok 6260
197: ok 6261
197: ok 6262
197: ok 6263
197: ok 6264
197: ok 6265
197: ok 6266
197: ok 6267
197: ok 6268
197: ok 6269
197: ok 6270
197: ok 6271
197: ok 6272
197: ok 6273
197: ok 6274
197: ok 6275
197: ok 6276
197: ok 6277
197: ok 6278
197: ok 6279
197: ok 6280
197: ok 6281
197: ok 6282
197: ok 6283
197: ok 6284
197: ok 6285
197: ok 6286
197: ok 6287
197: ok 6288
197: ok 6289
197: ok 6290
197: ok 6291
197: ok 6292
197: ok 6293
197: ok 6294
197: ok 6295
197: ok 6296
197: ok 6297
197: ok 6298
197: ok 6299
197: ok 6300
197: ok 6301
197: ok 6302
197: ok 6303
197: ok 6304
197: ok 6305
197: ok 6306
197: ok 6307
197: ok 6308
197: ok 6309
197: ok 6310
197: ok 6311
197: ok 6312
197: ok 6313
197: ok 6314
197: ok 6315
197: ok 6316
197: ok 6317
197: ok 6318
197: ok 6319
197: ok 6320
197: ok 6321
197: ok 6322
197: ok 6323
197: ok 6324
197: ok 6325
197: ok 6326
197: ok 6327
197: ok 6328
197: ok 6329
197: ok 6330
197: ok 6331
197: ok 6332
197: ok 6333
197: ok 6334
197: ok 6335
197: ok 6336
197: ok 6337
197: ok 6338
197: ok 6339
197: ok 6340
197: ok 6341
197: ok 6342
197: ok 6343
197: ok 6344
197: ok 6345
197: ok 6346
197: ok 6347
197: ok 6348
197: ok 6349
197: ok 6350
197: ok 6351
197: ok 6352
197: ok 6353
197: ok 6354
197: ok 6355
197: ok 6356
197: ok 6357
197: ok 6358
197: ok 6359
197: ok 6360
197: ok 6361
197: ok 6362
197: ok 6363
197: ok 6364
197: ok 6365
197: ok 6366
197: ok 6367
197: ok 6368
197: ok 6369
197: ok 6370
197: ok 6371
197: ok 6372
197: ok 6373
197: ok 6374
197: ok 6375
197: ok 6376
197: ok 6377
197: ok 6378
197: ok 6379
197: ok 6380
197: ok 6381
197: ok 6382
197: ok 6383
197: ok 6384
197: ok 6385
197: ok 6386
197: ok 6387
197: ok 6388
197: ok 6389
197: ok 6390
197: ok 6391
197: ok 6392
197: ok 6393
197: ok 6394
197: ok 6395
197: ok 6396
197: ok 6397
197: ok 6398
197: ok 6399
197: ok 6400
197: ok 6401
197: ok 6402
197: ok 6403
197: ok 6404
197: ok 6405
197: ok 6406
197: ok 6407
197: ok 6408
197: ok 6409
197: ok 6410
197: ok 6411
197: ok 6412
197: ok 6413
197: ok 6414
197: ok 6415
197: ok 6416
197: ok 6417
197: ok 6418
197: ok 6419
197: ok 6420
197: ok 6421
197: ok 6422
197: ok 6423
197: ok 6424
197: ok 6425
197: ok 6426
197: ok 6427
197: ok 6428
197: ok 6429
197: ok 6430
197: ok 6431
197: ok 6432
197: ok 6433
197: ok 6434
197: ok 6435
197: ok 6436
197: ok 6437
197: ok 6438
197: ok 6439
197: ok 6440
197: ok 6441
197: ok 6442
197: ok 6443
197: ok 6444
197: ok 6445
197: ok 6446
197: ok 6447
197: ok 6448
197: ok 6449
197: ok 6450
197: ok 6451
197: ok 6452
197: ok 6453
197: ok 6454
197: ok 6455
197: ok 6456
197: ok 6457
197: ok 6458
197: ok 6459
197: ok 6460
197: ok 6461
197: ok 6462
197: ok 6463
197: ok 6464
197: ok 6465
197: ok 6466
197: ok 6467
197: ok 6468
197: ok 6469
197: ok 6470
197: ok 6471
197: ok 6472
197: ok 6473
197: ok 6474
197: ok 6475
197: ok 6476
197: ok 6477
197: ok 6478
197: ok 6479
197: ok 6480
197: ok 6481
197: ok 6482
197: ok 6483
197: ok 6484
197: ok 6485
197: ok 6486
197: ok 6487
197: ok 6488
197: ok 6489
197: ok 6490
197: ok 6491
197: ok 6492
197: ok 6493
197: ok 6494
197: ok 6495
197: ok 6496
197: ok 6497
197: ok 6498
197: ok 6499
197: ok 6500
197: ok 6501
197: ok 6502
197: ok 6503
197: ok 6504
197: ok 6505
197: ok 6506
197: ok 6507
197: ok 6508
197: ok 6509
197: ok 6510
197: ok 6511
197: ok 6512
197: ok 6513
197: ok 6514
197: ok 6515
197: ok 6516
197: ok 6517
197: ok 6518
197: ok 6519
197: ok 6520
197: ok 6521
197: ok 6522
197: ok 6523
197: ok 6524
197: ok 6525
197: ok 6526
197: ok 6527
197: ok 6528
197: ok 6529
197: ok 6530
197: ok 6531
197: ok 6532
197: ok 6533
197: ok 6534
197: ok 6535
197: ok 6536
197: ok 6537
197: ok 6538
197: ok 6539
197: ok 6540
197: ok 6541
197: ok 6542
197: ok 6543
197: ok 6544
197: ok 6545
197: ok 6546
197: ok 6547
197: ok 6548
197: ok 6549
197: ok 6550
197: ok 6551
197: ok 6552
197: ok 6553
197: ok 6554
197: ok 6555
197: ok 6556
197: ok 6557
197: ok 6558
197: ok 6559
197: ok 6560
197: ok 6561
197: ok 6562
197: ok 6563
197: ok 6564
197: ok 6565
197: ok 6566
197: ok 6567
197: ok 6568
197: ok 6569
197: ok 6570
197: ok 6571
197: ok 6572
197: ok 6573
197: ok 6574
197: ok 6575
197: ok 6576
197: ok 6577
197: ok 6578
197: ok 6579
197: ok 6580
197: ok 6581
197: ok 6582
197: ok 6583
197: ok 6584
197: ok 6585
197: ok 6586
197: ok 6587
197: ok 6588
197: ok 6589
197: ok 6590
197: ok 6591
197: ok 6592
197: ok 6593
197: ok 6594
197: ok 6595
197: ok 6596
197: ok 6597
197: ok 6598
197: ok 6599
197: ok 6600
197: ok 6601
197: ok 6602
197: ok 6603
197: ok 6604
197: ok 6605
197: ok 6606
197: ok 6607
197: ok 6608
197: ok 6609
197: ok 6610
197: ok 6611
197: ok 6612
197: ok 6613
197: ok 6614
197: ok 6615
197: ok 6616
197: ok 6617
197: ok 6618
197: ok 6619
197: ok 6620
197: ok 6621
197: ok 6622
197: ok 6623
197: ok 6624
197: ok 6625
197: ok 6626
197: ok 6627
197: ok 6628
197: ok 6629
197: ok 6630
197: ok 6631
197: ok 6632
197: ok 6633
197: ok 6634
197: ok 6635
197: ok 6636
197: ok 6637
197: ok 6638
197: ok 6639
197: ok 6640
197: ok 6641
197: ok 6642
197: ok 6643
197: ok 6644
197: ok 6645
197: ok 6646
197: ok 6647
197: ok 6648
197: ok 6649
197: ok 6650
197: ok 6651
197: ok 6652
197: ok 6653
197: ok 6654
197: ok 6655
197: ok 6656
197: ok 6657
197: ok 6658
197: ok 6659
197: ok 6660
197: ok 6661
197: ok 6662
197: ok 6663
197: ok 6664
197: ok 6665
197: ok 6666
197: ok 6667
197: ok 6668
197: ok 6669
197: ok 6670
197: ok 6671
197: ok 6672
197: ok 6673
197: ok 6674
197: ok 6675
197: ok 6676
197: ok 6677
197: ok 6678
197: ok 6679
197: ok 6680
197: ok 6681
197: ok 6682
197: ok 6683
197: ok 6684
197: ok 6685
197: ok 6686
197: ok 6687
197: ok 6688
197: ok 6689
197: ok 6690
197: ok 6691
197: ok 6692
197: ok 6693
197: ok 6694
197: ok 6695
197: ok 6696
197: ok 6697
197: ok 6698
197: ok 6699
197: ok 6700
197: ok 6701
197: ok 6702
197: ok 6703
197: ok 6704
197: ok 6705
197: ok 6706
197: ok 6707
197: ok 6708
197: ok 6709
197: ok 6710
197: ok 6711
197: ok 6712
197: ok 6713
197: ok 6714
197: ok 6715
197: ok 6716
197: ok 6717
197: ok 6718
197: ok 6719
197: ok 6720
197: ok 6721
197: ok 6722
197: ok 6723
197: ok 6724
197: ok 6725
197: ok 6726
197: ok 6727
197: ok 6728
197: ok 6729
197: ok 6730
197: ok 6731
197: ok 6732
197: ok 6733
197: ok 6734
197: ok 6735
197: ok 6736
197: ok 6737
197: ok 6738
197: ok 6739
197: ok 6740
197: ok 6741
197: ok 6742
197: ok 6743
197: ok 6744
197: ok 6745
197: ok 6746
197: ok 6747
197: ok 6748
197: ok 6749
197: ok 6750
197: ok 6751
197: ok 6752
197: ok 6753
197: ok 6754
197: ok 6755
197: ok 6756
197: ok 6757
197: ok 6758
197: ok 6759
197: ok 6760
197: ok 6761
197: ok 6762
197: ok 6763
197: ok 6764
197: ok 6765
197: ok 6766
197: ok 6767
197: ok 6768
197: ok 6769
197: ok 6770
197: ok 6771
197: ok 6772
197: ok 6773
197: ok 6774
197: ok 6775
197: ok 6776
197: ok 6777
197: ok 6778
197: ok 6779
197: ok 6780
197: ok 6781
197: ok 6782
197: ok 6783
197: ok 6784
197: ok 6785
197: ok 6786
197: ok 6787
197: ok 6788
197: ok 6789
197: ok 6790
197: ok 6791
197: ok 6792
197: ok 6793
197: ok 6794
197: ok 6795
197: ok 6796
197: ok 6797
197: ok 6798
197: ok 6799
197: ok 6800
197: ok 6801
197: ok 6802
197: ok 6803
197: ok 6804
197: ok 6805
197: ok 6806
197: ok 6807
197: ok 6808
197: ok 6809
197: ok 6810
197: ok 6811
197: ok 6812
197: ok 6813
197: ok 6814
197: ok 6815
197: ok 6816
197: ok 6817
197: ok 6818
197: ok 6819
197: ok 6820
197: ok 6821
197: ok 6822
197: ok 6823
197: ok 6824
197: ok 6825
197: ok 6826
197: ok 6827
197: ok 6828
197: ok 6829
197: ok 6830
197: ok 6831
197: ok 6832
197: ok 6833
197: ok 6834
197: ok 6835
197: ok 6836
197: ok 6837
197: ok 6838
197: ok 6839
197: ok 6840
197: ok 6841
197: ok 6842
197: ok 6843
197: ok 6844
197: ok 6845
197: ok 6846
197: ok 6847
197: ok 6848
197: ok 6849
197: ok 6850
197: ok 6851
197: ok 6852
197: ok 6853
197: ok 6854
197: ok 6855
197: ok 6856
197: ok 6857
197: ok 6858
197: ok 6859
197: ok 6860
197: ok 6861
197: ok 6862
197: ok 6863
197: ok 6864
197: ok 6865
197: ok 6866
197: ok 6867
197: ok 6868
197: ok 6869
197: ok 6870
197: ok 6871
197: ok 6872
197: ok 6873
197: ok 6874
197: ok 6875
197: ok 6876
197: ok 6877
197: ok 6878
197: ok 6879
197: ok 6880
197: ok 6881
197: ok 6882
197: ok 6883
197: ok 6884
197: ok 6885
197: ok 6886
197: ok 6887
197: ok 6888
197: ok 6889
197: ok 6890
197: ok 6891
197: ok 6892
197: ok 6893
197: ok 6894
197: ok 6895
197: ok 6896
197: ok 6897
197: ok 6898
197: ok 6899
197: ok 6900
197: ok 6901
197: ok 6902
197: ok 6903
197: ok 6904
197: ok 6905
197: ok 6906
197: ok 6907
197: ok 6908
197: ok 6909
197: ok 6910
197: ok 6911
197: ok 6912
197: ok 6913
197: ok 6914
197: ok 6915
197: ok 6916
197: ok 6917
197: ok 6918
197: ok 6919
197: ok 6920
197: ok 6921
197: ok 6922
197: ok 6923
197: ok 6924
197: ok 6925
197: ok 6926
197: ok 6927
197: ok 6928
197: ok 6929
197: ok 6930
197: ok 6931
197: ok 6932
197: ok 6933
197: ok 6934
197: ok 6935
197: ok 6936
197: ok 6937
197: ok 6938
197: ok 6939
197: ok 6940
197: ok 6941
197: ok 6942
197: ok 6943
197: ok 6944
197: ok 6945
197: ok 6946
197: ok 6947
197: ok 6948
197: ok 6949
197: ok 6950
197: ok 6951
197: ok 6952
197: ok 6953
197: ok 6954
197: ok 6955
197: ok 6956
197: ok 6957
197: ok 6958
197: ok 6959
197: ok 6960
197: ok 6961
197: ok 6962
197: ok 6963
197: ok 6964
197: ok 6965
197: ok 6966
197: ok 6967
197: ok 6968
197: ok 6969
197: ok 6970
197: ok 6971
197: ok 6972
197: ok 6973
197: ok 6974
197: ok 6975
197: ok 6976
197: ok 6977
197: ok 6978
197: ok 6979
197: ok 6980
197: ok 6981
197: ok 6982
197: ok 6983
197: ok 6984
197: ok 6985
197: ok 6986
197: ok 6987
197: ok 6988
197: ok 6989
197: ok 6990
197: ok 6991
197: ok 6992
197: ok 6993
197: ok 6994
197: ok 6995
197: ok 6996
197: ok 6997
197: ok 6998
197: ok 6999
197: ok 7000
197: # math: passed testEigenvalues
197: # math: entering testEigenvectors
197: ok 7001
197: ok 7002
197: ok 7003
197: ok 7004
197: ok 7005
197: ok 7006
197: ok 7007
197: ok 7008
197: ok 7009
197: ok 7010
197: ok 7011
197: ok 7012
197: ok 7013
197: ok 7014
197: ok 7015
197: ok 7016
197: ok 7017
197: ok 7018
197: ok 7019
197: ok 7020
197: ok 7021
197: ok 7022
197: ok 7023
197: ok 7024
197: ok 7025
197: ok 7026
197: ok 7027
197: ok 7028
197: ok 7029
197: ok 7030
197: ok 7031
197: ok 7032
197: ok 7033
197: ok 7034
197: ok 7035
197: ok 7036
197: ok 7037
197: ok 7038
197: ok 7039
197: ok 7040
197: ok 7041
197: ok 7042
197: ok 7043
197: ok 7044
197: ok 7045
197: ok 7046
197: ok 7047
197: ok 7048
197: ok 7049
197: ok 7050
197: ok 7051
197: ok 7052
197: ok 7053
197: ok 7054
197: ok 7055
197: ok 7056
197: ok 7057
197: ok 7058
197: ok 7059
197: ok 7060
197: ok 7061
197: ok 7062
197: ok 7063
197: ok 7064
197: ok 7065
197: ok 7066
197: ok 7067
197: ok 7068
197: ok 7069
197: ok 7070
197: ok 7071
197: ok 7072
197: ok 7073
197: ok 7074
197: ok 7075
197: ok 7076
197: ok 7077
197: ok 7078
197: ok 7079
197: ok 7080
197: ok 7081
197: ok 7082
197: ok 7083
197: ok 7084
197: ok 7085
197: ok 7086
197: ok 7087
197: ok 7088
197: ok 7089
197: ok 7090
197: ok 7091
197: ok 7092
197: ok 7093
197: ok 7094
197: ok 7095
197: ok 7096
197: ok 7097
197: ok 7098
197: ok 7099
197: ok 7100
197: ok 7101
197: ok 7102
197: ok 7103
197: ok 7104
197: ok 7105
197: ok 7106
197: ok 7107
197: ok 7108
197: ok 7109
197: ok 7110
197: ok 7111
197: ok 7112
197: ok 7113
197: ok 7114
197: ok 7115
197: ok 7116
197: ok 7117
197: ok 7118
197: ok 7119
197: ok 7120
197: ok 7121
197: ok 7122
197: ok 7123
197: ok 7124
197: ok 7125
197: ok 7126
197: ok 7127
197: ok 7128
197: ok 7129
197: ok 7130
197: ok 7131
197: ok 7132
197: ok 7133
197: ok 7134
197: ok 7135
197: ok 7136
197: ok 7137
197: ok 7138
197: ok 7139
197: ok 7140
197: ok 7141
197: ok 7142
197: ok 7143
197: ok 7144
197: ok 7145
197: ok 7146
197: ok 7147
197: ok 7148
197: ok 7149
197: ok 7150
197: ok 7151
197: ok 7152
197: ok 7153
197: ok 7154
197: ok 7155
197: ok 7156
197: ok 7157
197: ok 7158
197: ok 7159
197: ok 7160
197: ok 7161
197: ok 7162
197: ok 7163
197: ok 7164
197: ok 7165
197: ok 7166
197: ok 7167
197: ok 7168
197: ok 7169
197: ok 7170
197: ok 7171
197: ok 7172
197: ok 7173
197: ok 7174
197: ok 7175
197: ok 7176
197: ok 7177
197: ok 7178
197: ok 7179
197: ok 7180
197: ok 7181
197: ok 7182
197: ok 7183
197: ok 7184
197: ok 7185
197: ok 7186
197: ok 7187
197: ok 7188
197: ok 7189
197: ok 7190
197: ok 7191
197: ok 7192
197: ok 7193
197: ok 7194
197: ok 7195
197: ok 7196
197: ok 7197
197: ok 7198
197: ok 7199
197: ok 7200
197: ok 7201
197: ok 7202
197: ok 7203
197: ok 7204
197: ok 7205
197: ok 7206
197: ok 7207
197: ok 7208
197: ok 7209
197: ok 7210
197: ok 7211
197: ok 7212
197: ok 7213
197: ok 7214
197: ok 7215
197: ok 7216
197: ok 7217
197: ok 7218
197: ok 7219
197: ok 7220
197: ok 7221
197: ok 7222
197: ok 7223
197: ok 7224
197: ok 7225
197: ok 7226
197: ok 7227
197: ok 7228
197: ok 7229
197: ok 7230
197: ok 7231
197: ok 7232
197: ok 7233
197: ok 7234
197: ok 7235
197: ok 7236
197: ok 7237
197: ok 7238
197: ok 7239
197: ok 7240
197: ok 7241
197: ok 7242
197: ok 7243
197: ok 7244
197: ok 7245
197: ok 7246
197: ok 7247
197: ok 7248
197: ok 7249
197: ok 7250
197: ok 7251
197: ok 7252
197: ok 7253
197: ok 7254
197: ok 7255
197: ok 7256
197: ok 7257
197: ok 7258
197: ok 7259
197: ok 7260
197: ok 7261
197: ok 7262
197: ok 7263
197: ok 7264
197: ok 7265
197: ok 7266
197: ok 7267
197: ok 7268
197: ok 7269
197: ok 7270
197: ok 7271
197: ok 7272
197: ok 7273
197: ok 7274
197: ok 7275
197: ok 7276
197: ok 7277
197: ok 7278
197: ok 7279
197: ok 7280
197: ok 7281
197: ok 7282
197: ok 7283
197: ok 7284
197: ok 7285
197: ok 7286
197: ok 7287
197: ok 7288
197: ok 7289
197: ok 7290
197: ok 7291
197: ok 7292
197: ok 7293
197: ok 7294
197: ok 7295
197: ok 7296
197: ok 7297
197: ok 7298
197: ok 7299
197: ok 7300
197: ok 7301
197: ok 7302
197: ok 7303
197: ok 7304
197: ok 7305
197: ok 7306
197: ok 7307
197: ok 7308
197: ok 7309
197: ok 7310
197: ok 7311
197: ok 7312
197: ok 7313
197: ok 7314
197: ok 7315
197: ok 7316
197: ok 7317
197: ok 7318
197: ok 7319
197: ok 7320
197: ok 7321
197: ok 7322
197: ok 7323
197: ok 7324
197: ok 7325
197: ok 7326
197: ok 7327
197: ok 7328
197: ok 7329
197: ok 7330
197: ok 7331
197: ok 7332
197: ok 7333
197: ok 7334
197: ok 7335
197: ok 7336
197: ok 7337
197: ok 7338
197: ok 7339
197: ok 7340
197: ok 7341
197: ok 7342
197: ok 7343
197: ok 7344
197: ok 7345
197: ok 7346
197: ok 7347
197: ok 7348
197: ok 7349
197: ok 7350
197: ok 7351
197: ok 7352
197: ok 7353
197: ok 7354
197: ok 7355
197: ok 7356
197: ok 7357
197: ok 7358
197: ok 7359
197: ok 7360
197: ok 7361
197: ok 7362
197: ok 7363
197: ok 7364
197: ok 7365
197: ok 7366
197: ok 7367
197: ok 7368
197: ok 7369
197: ok 7370
197: ok 7371
197: ok 7372
197: ok 7373
197: ok 7374
197: ok 7375
197: ok 7376
197: ok 7377
197: ok 7378
197: ok 7379
197: ok 7380
197: ok 7381
197: ok 7382
197: ok 7383
197: ok 7384
197: ok 7385
197: ok 7386
197: ok 7387
197: ok 7388
197: ok 7389
197: ok 7390
197: ok 7391
197: ok 7392
197: ok 7393
197: ok 7394
197: ok 7395
197: ok 7396
197: ok 7397
197: ok 7398
197: ok 7399
197: ok 7400
197: ok 7401
197: ok 7402
197: ok 7403
197: ok 7404
197: ok 7405
197: ok 7406
197: ok 7407
197: ok 7408
197: ok 7409
197: ok 7410
197: ok 7411
197: ok 7412
197: ok 7413
197: ok 7414
197: ok 7415
197: ok 7416
197: ok 7417
197: ok 7418
197: ok 7419
197: ok 7420
197: ok 7421
197: ok 7422
197: ok 7423
197: ok 7424
197: ok 7425
197: ok 7426
197: ok 7427
197: ok 7428
197: ok 7429
197: ok 7430
197: ok 7431
197: ok 7432
197: ok 7433
197: ok 7434
197: ok 7435
197: ok 7436
197: ok 7437
197: ok 7438
197: ok 7439
197: ok 7440
197: ok 7441
197: ok 7442
197: ok 7443
197: ok 7444
197: ok 7445
197: ok 7446
197: ok 7447
197: ok 7448
197: ok 7449
197: ok 7450
197: ok 7451
197: ok 7452
197: ok 7453
197: ok 7454
197: ok 7455
197: ok 7456
197: ok 7457
197: ok 7458
197: ok 7459
197: ok 7460
197: ok 7461
197: ok 7462
197: ok 7463
197: ok 7464
197: ok 7465
197: ok 7466
197: ok 7467
197: ok 7468
197: ok 7469
197: ok 7470
197: ok 7471
197: ok 7472
197: ok 7473
197: ok 7474
197: ok 7475
197: ok 7476
197: ok 7477
197: ok 7478
197: ok 7479
197: ok 7480
197: ok 7481
197: ok 7482
197: ok 7483
197: ok 7484
197: ok 7485
197: ok 7486
197: ok 7487
197: ok 7488
197: ok 7489
197: ok 7490
197: ok 7491
197: ok 7492
197: ok 7493
197: ok 7494
197: ok 7495
197: ok 7496
197: ok 7497
197: ok 7498
197: ok 7499
197: ok 7500
197: ok 7501
197: ok 7502
197: ok 7503
197: ok 7504
197: ok 7505
197: ok 7506
197: ok 7507
197: ok 7508
197: ok 7509
197: ok 7510
197: ok 7511
197: ok 7512
197: ok 7513
197: ok 7514
197: ok 7515
197: ok 7516
197: ok 7517
197: ok 7518
197: ok 7519
197: ok 7520
197: ok 7521
197: ok 7522
197: ok 7523
197: ok 7524
197: ok 7525
197: ok 7526
197: ok 7527
197: ok 7528
197: ok 7529
197: ok 7530
197: ok 7531
197: ok 7532
197: ok 7533
197: ok 7534
197: ok 7535
197: ok 7536
197: ok 7537
197: ok 7538
197: ok 7539
197: ok 7540
197: ok 7541
197: ok 7542
197: ok 7543
197: ok 7544
197: ok 7545
197: ok 7546
197: ok 7547
197: ok 7548
197: ok 7549
197: ok 7550
197: ok 7551
197: ok 7552
197: ok 7553
197: ok 7554
197: ok 7555
197: ok 7556
197: ok 7557
197: ok 7558
197: ok 7559
197: ok 7560
197: ok 7561
197: ok 7562
197: ok 7563
197: ok 7564
197: ok 7565
197: ok 7566
197: ok 7567
197: ok 7568
197: ok 7569
197: ok 7570
197: ok 7571
197: ok 7572
197: ok 7573
197: ok 7574
197: ok 7575
197: ok 7576
197: ok 7577
197: ok 7578
197: ok 7579
197: ok 7580
197: ok 7581
197: ok 7582
197: ok 7583
197: ok 7584
197: ok 7585
197: ok 7586
197: ok 7587
197: ok 7588
197: ok 7589
197: ok 7590
197: ok 7591
197: ok 7592
197: ok 7593
197: ok 7594
197: ok 7595
197: ok 7596
197: ok 7597
197: ok 7598
197: ok 7599
197: ok 7600
197: ok 7601
197: ok 7602
197: ok 7603
197: ok 7604
197: ok 7605
197: ok 7606
197: ok 7607
197: ok 7608
197: ok 7609
197: ok 7610
197: ok 7611
197: ok 7612
197: ok 7613
197: ok 7614
197: ok 7615
197: ok 7616
197: ok 7617
197: ok 7618
197: ok 7619
197: ok 7620
197: ok 7621
197: ok 7622
197: ok 7623
197: ok 7624
197: ok 7625
197: ok 7626
197: ok 7627
197: ok 7628
197: ok 7629
197: ok 7630
197: ok 7631
197: ok 7632
197: ok 7633
197: ok 7634
197: ok 7635
197: ok 7636
197: ok 7637
197: ok 7638
197: ok 7639
197: ok 7640
197: ok 7641
197: ok 7642
197: ok 7643
197: ok 7644
197: ok 7645
197: ok 7646
197: ok 7647
197: ok 7648
197: ok 7649
197: ok 7650
197: ok 7651
197: ok 7652
197: ok 7653
197: ok 7654
197: ok 7655
197: ok 7656
197: ok 7657
197: ok 7658
197: ok 7659
197: ok 7660
197: ok 7661
197: ok 7662
197: ok 7663
197: ok 7664
197: ok 7665
197: ok 7666
197: ok 7667
197: ok 7668
197: ok 7669
197: ok 7670
197: ok 7671
197: ok 7672
197: ok 7673
197: ok 7674
197: ok 7675
197: ok 7676
197: ok 7677
197: ok 7678
197: ok 7679
197: ok 7680
197: ok 7681
197: ok 7682
197: ok 7683
197: ok 7684
197: ok 7685
197: ok 7686
197: ok 7687
197: ok 7688
197: ok 7689
197: ok 7690
197: ok 7691
197: ok 7692
197: ok 7693
197: ok 7694
197: ok 7695
197: ok 7696
197: ok 7697
197: ok 7698
197: ok 7699
197: ok 7700
197: ok 7701
197: ok 7702
197: ok 7703
197: ok 7704
197: ok 7705
197: ok 7706
197: ok 7707
197: ok 7708
197: ok 7709
197: ok 7710
197: ok 7711
197: ok 7712
197: ok 7713
197: ok 7714
197: ok 7715
197: ok 7716
197: ok 7717
197: ok 7718
197: ok 7719
197: ok 7720
197: ok 7721
197: ok 7722
197: ok 7723
197: ok 7724
197: ok 7725
197: ok 7726
197: ok 7727
197: ok 7728
197: ok 7729
197: ok 7730
197: ok 7731
197: ok 7732
197: ok 7733
197: ok 7734
197: ok 7735
197: ok 7736
197: ok 7737
197: ok 7738
197: ok 7739
197: ok 7740
197: ok 7741
197: ok 7742
197: ok 7743
197: ok 7744
197: ok 7745
197: ok 7746
197: ok 7747
197: ok 7748
197: ok 7749
197: ok 7750
197: ok 7751
197: ok 7752
197: ok 7753
197: ok 7754
197: ok 7755
197: ok 7756
197: ok 7757
197: ok 7758
197: ok 7759
197: ok 7760
197: ok 7761
197: ok 7762
197: ok 7763
197: ok 7764
197: ok 7765
197: ok 7766
197: ok 7767
197: ok 7768
197: ok 7769
197: ok 7770
197: ok 7771
197: ok 7772
197: ok 7773
197: ok 7774
197: ok 7775
197: ok 7776
197: ok 7777
197: ok 7778
197: ok 7779
197: ok 7780
197: ok 7781
197: ok 7782
197: ok 7783
197: ok 7784
197: ok 7785
197: ok 7786
197: ok 7787
197: ok 7788
197: ok 7789
197: ok 7790
197: ok 7791
197: ok 7792
197: ok 7793
197: ok 7794
197: ok 7795
197: ok 7796
197: ok 7797
197: ok 7798
197: ok 7799
197: ok 7800
197: ok 7801
197: ok 7802
197: ok 7803
197: ok 7804
197: ok 7805
197: ok 7806
197: ok 7807
197: ok 7808
197: ok 7809
197: ok 7810
197: ok 7811
197: ok 7812
197: ok 7813
197: ok 7814
197: ok 7815
197: ok 7816
197: ok 7817
197: ok 7818
197: ok 7819
197: ok 7820
197: ok 7821
197: ok 7822
197: ok 7823
197: ok 7824
197: ok 7825
197: ok 7826
197: ok 7827
197: ok 7828
197: ok 7829
197: ok 7830
197: ok 7831
197: ok 7832
197: ok 7833
197: ok 7834
197: ok 7835
197: ok 7836
197: ok 7837
197: ok 7838
197: ok 7839
197: ok 7840
197: ok 7841
197: ok 7842
197: ok 7843
197: ok 7844
197: ok 7845
197: ok 7846
197: ok 7847
197: ok 7848
197: ok 7849
197: ok 7850
197: ok 7851
197: ok 7852
197: ok 7853
197: ok 7854
197: ok 7855
197: ok 7856
197: ok 7857
197: ok 7858
197: ok 7859
197: ok 7860
197: ok 7861
197: ok 7862
197: ok 7863
197: ok 7864
197: ok 7865
197: ok 7866
197: ok 7867
197: ok 7868
197: ok 7869
197: ok 7870
197: ok 7871
197: ok 7872
197: ok 7873
197: ok 7874
197: ok 7875
197: ok 7876
197: ok 7877
197: ok 7878
197: ok 7879
197: ok 7880
197: ok 7881
197: ok 7882
197: ok 7883
197: ok 7884
197: ok 7885
197: ok 7886
197: ok 7887
197: ok 7888
197: ok 7889
197: ok 7890
197: ok 7891
197: ok 7892
197: ok 7893
197: ok 7894
197: ok 7895
197: ok 7896
197: ok 7897
197: ok 7898
197: ok 7899
197: ok 7900
197: ok 7901
197: ok 7902
197: ok 7903
197: ok 7904
197: ok 7905
197: ok 7906
197: ok 7907
197: ok 7908
197: ok 7909
197: ok 7910
197: ok 7911
197: ok 7912
197: ok 7913
197: ok 7914
197: ok 7915
197: ok 7916
197: ok 7917
197: ok 7918
197: ok 7919
197: ok 7920
197: ok 7921
197: ok 7922
197: ok 7923
197: ok 7924
197: ok 7925
197: ok 7926
197: ok 7927
197: ok 7928
197: ok 7929
197: ok 7930
197: ok 7931
197: ok 7932
197: ok 7933
197: ok 7934
197: ok 7935
197: ok 7936
197: ok 7937
197: ok 7938
197: ok 7939
197: ok 7940
197: ok 7941
197: ok 7942
197: ok 7943
197: ok 7944
197: ok 7945
197: ok 7946
197: ok 7947
197: ok 7948
197: ok 7949
197: ok 7950
197: ok 7951
197: ok 7952
197: ok 7953
197: ok 7954
197: ok 7955
197: ok 7956
197: ok 7957
197: ok 7958
197: ok 7959
197: ok 7960
197: ok 7961
197: ok 7962
197: ok 7963
197: ok 7964
197: ok 7965
197: ok 7966
197: ok 7967
197: ok 7968
197: ok 7969
197: ok 7970
197: ok 7971
197: ok 7972
197: ok 7973
197: ok 7974
197: ok 7975
197: ok 7976
197: ok 7977
197: ok 7978
197: ok 7979
197: ok 7980
197: ok 7981
197: ok 7982
197: ok 7983
197: ok 7984
197: ok 7985
197: ok 7986
197: ok 7987
197: ok 7988
197: ok 7989
197: ok 7990
197: ok 7991
197: ok 7992
197: ok 7993
197: ok 7994
197: ok 7995
197: ok 7996
197: ok 7997
197: ok 7998
197: ok 7999
197: ok 8000
197: ok 8001
197: ok 8002
197: ok 8003
197: ok 8004
197: ok 8005
197: ok 8006
197: ok 8007
197: ok 8008
197: ok 8009
197: ok 8010
197: ok 8011
197: ok 8012
197: ok 8013
197: ok 8014
197: ok 8015
197: ok 8016
197: ok 8017
197: ok 8018
197: ok 8019
197: ok 8020
197: ok 8021
197: ok 8022
197: ok 8023
197: ok 8024
197: ok 8025
197: ok 8026
197: ok 8027
197: ok 8028
197: ok 8029
197: ok 8030
197: ok 8031
197: ok 8032
197: ok 8033
197: ok 8034
197: ok 8035
197: ok 8036
197: ok 8037
197: ok 8038
197: ok 8039
197: ok 8040
197: ok 8041
197: ok 8042
197: ok 8043
197: ok 8044
197: ok 8045
197: ok 8046
197: ok 8047
197: ok 8048
197: ok 8049
197: ok 8050
197: ok 8051
197: ok 8052
197: ok 8053
197: ok 8054
197: ok 8055
197: ok 8056
197: ok 8057
197: ok 8058
197: ok 8059
197: ok 8060
197: ok 8061
197: ok 8062
197: ok 8063
197: ok 8064
197: ok 8065
197: ok 8066
197: ok 8067
197: ok 8068
197: ok 8069
197: ok 8070
197: ok 8071
197: ok 8072
197: ok 8073
197: ok 8074
197: ok 8075
197: ok 8076
197: ok 8077
197: ok 8078
197: ok 8079
197: ok 8080
197: ok 8081
197: ok 8082
197: ok 8083
197: ok 8084
197: ok 8085
197: ok 8086
197: ok 8087
197: ok 8088
197: ok 8089
197: ok 8090
197: ok 8091
197: ok 8092
197: ok 8093
197: ok 8094
197: ok 8095
197: ok 8096
197: ok 8097
197: ok 8098
197: ok 8099
197: ok 8100
197: ok 8101
197: ok 8102
197: ok 8103
197: ok 8104
197: ok 8105
197: ok 8106
197: ok 8107
197: ok 8108
197: ok 8109
197: ok 8110
197: ok 8111
197: ok 8112
197: ok 8113
197: ok 8114
197: ok 8115
197: ok 8116
197: ok 8117
197: ok 8118
197: ok 8119
197: ok 8120
197: ok 8121
197: ok 8122
197: ok 8123
197: ok 8124
197: ok 8125
197: ok 8126
197: ok 8127
197: ok 8128
197: ok 8129
197: ok 8130
197: ok 8131
197: ok 8132
197: ok 8133
197: ok 8134
197: ok 8135
197: ok 8136
197: ok 8137
197: ok 8138
197: ok 8139
197: ok 8140
197: ok 8141
197: ok 8142
197: ok 8143
197: ok 8144
197: ok 8145
197: ok 8146
197: ok 8147
197: ok 8148
197: ok 8149
197: ok 8150
197: ok 8151
197: ok 8152
197: ok 8153
197: ok 8154
197: ok 8155
197: ok 8156
197: ok 8157
197: ok 8158
197: ok 8159
197: ok 8160
197: ok 8161
197: ok 8162
197: ok 8163
197: ok 8164
197: ok 8165
197: ok 8166
197: ok 8167
197: ok 8168
197: ok 8169
197: ok 8170
197: ok 8171
197: ok 8172
197: ok 8173
197: ok 8174
197: ok 8175
197: ok 8176
197: ok 8177
197: ok 8178
197: ok 8179
197: ok 8180
197: ok 8181
197: ok 8182
197: ok 8183
197: ok 8184
197: ok 8185
197: ok 8186
197: ok 8187
197: ok 8188
197: ok 8189
197: ok 8190
197: ok 8191
197: ok 8192
197: ok 8193
197: ok 8194
197: ok 8195
197: ok 8196
197: ok 8197
197: ok 8198
197: ok 8199
197: ok 8200
197: ok 8201
197: ok 8202
197: ok 8203
197: ok 8204
197: ok 8205
197: ok 8206
197: ok 8207
197: ok 8208
197: ok 8209
197: ok 8210
197: ok 8211
197: ok 8212
197: ok 8213
197: ok 8214
197: ok 8215
197: ok 8216
197: ok 8217
197: ok 8218
197: ok 8219
197: ok 8220
197: ok 8221
197: ok 8222
197: ok 8223
197: ok 8224
197: ok 8225
197: ok 8226
197: ok 8227
197: ok 8228
197: ok 8229
197: ok 8230
197: ok 8231
197: ok 8232
197: ok 8233
197: ok 8234
197: ok 8235
197: ok 8236
197: ok 8237
197: ok 8238
197: ok 8239
197: ok 8240
197: ok 8241
197: ok 8242
197: ok 8243
197: ok 8244
197: ok 8245
197: ok 8246
197: ok 8247
197: ok 8248
197: ok 8249
197: ok 8250
197: ok 8251
197: ok 8252
197: ok 8253
197: ok 8254
197: ok 8255
197: ok 8256
197: ok 8257
197: ok 8258
197: ok 8259
197: ok 8260
197: ok 8261
197: ok 8262
197: ok 8263
197: ok 8264
197: ok 8265
197: ok 8266
197: ok 8267
197: ok 8268
197: ok 8269
197: ok 8270
197: ok 8271
197: ok 8272
197: ok 8273
197: ok 8274
197: ok 8275
197: ok 8276
197: ok 8277
197: ok 8278
197: ok 8279
197: ok 8280
197: ok 8281
197: ok 8282
197: ok 8283
197: ok 8284
197: ok 8285
197: ok 8286
197: ok 8287
197: ok 8288
197: ok 8289
197: ok 8290
197: ok 8291
197: ok 8292
197: ok 8293
197: ok 8294
197: ok 8295
197: ok 8296
197: ok 8297
197: ok 8298
197: ok 8299
197: ok 8300
197: ok 8301
197: ok 8302
197: ok 8303
197: ok 8304
197: ok 8305
197: ok 8306
197: ok 8307
197: ok 8308
197: ok 8309
197: ok 8310
197: ok 8311
197: ok 8312
197: ok 8313
197: ok 8314
197: ok 8315
197: ok 8316
197: ok 8317
197: ok 8318
197: ok 8319
197: ok 8320
197: ok 8321
197: ok 8322
197: ok 8323
197: ok 8324
197: ok 8325
197: ok 8326
197: ok 8327
197: ok 8328
197: ok 8329
197: ok 8330
197: ok 8331
197: ok 8332
197: ok 8333
197: ok 8334
197: ok 8335
197: ok 8336
197: ok 8337
197: ok 8338
197: ok 8339
197: ok 8340
197: ok 8341
197: ok 8342
197: ok 8343
197: ok 8344
197: ok 8345
197: ok 8346
197: ok 8347
197: ok 8348
197: ok 8349
197: ok 8350
197: ok 8351
197: ok 8352
197: ok 8353
197: ok 8354
197: ok 8355
197: ok 8356
197: ok 8357
197: ok 8358
197: ok 8359
197: ok 8360
197: ok 8361
197: ok 8362
197: ok 8363
197: ok 8364
197: ok 8365
197: ok 8366
197: ok 8367
197: ok 8368
197: ok 8369
197: ok 8370
197: ok 8371
197: ok 8372
197: ok 8373
197: ok 8374
197: ok 8375
197: ok 8376
197: ok 8377
197: ok 8378
197: ok 8379
197: ok 8380
197: ok 8381
197: ok 8382
197: ok 8383
197: ok 8384
197: ok 8385
197: ok 8386
197: ok 8387
197: ok 8388
197: ok 8389
197: ok 8390
197: ok 8391
197: ok 8392
197: ok 8393
197: ok 8394
197: ok 8395
197: ok 8396
197: ok 8397
197: ok 8398
197: ok 8399
197: ok 8400
197: ok 8401
197: ok 8402
197: ok 8403
197: ok 8404
197: ok 8405
197: ok 8406
197: ok 8407
197: ok 8408
197: ok 8409
197: ok 8410
197: ok 8411
197: ok 8412
197: ok 8413
197: ok 8414
197: ok 8415
197: ok 8416
197: ok 8417
197: ok 8418
197: ok 8419
197: ok 8420
197: ok 8421
197: ok 8422
197: ok 8423
197: ok 8424
197: ok 8425
197: ok 8426
197: ok 8427
197: ok 8428
197: ok 8429
197: ok 8430
197: ok 8431
197: ok 8432
197: ok 8433
197: ok 8434
197: ok 8435
197: ok 8436
197: ok 8437
197: ok 8438
197: ok 8439
197: ok 8440
197: ok 8441
197: ok 8442
197: ok 8443
197: ok 8444
197: ok 8445
197: ok 8446
197: ok 8447
197: ok 8448
197: ok 8449
197: ok 8450
197: ok 8451
197: ok 8452
197: ok 8453
197: ok 8454
197: ok 8455
197: ok 8456
197: ok 8457
197: ok 8458
197: ok 8459
197: ok 8460
197: ok 8461
197: ok 8462
197: ok 8463
197: ok 8464
197: ok 8465
197: ok 8466
197: ok 8467
197: ok 8468
197: ok 8469
197: ok 8470
197: ok 8471
197: ok 8472
197: ok 8473
197: ok 8474
197: ok 8475
197: ok 8476
197: ok 8477
197: ok 8478
197: ok 8479
197: ok 8480
197: ok 8481
197: ok 8482
197: ok 8483
197: ok 8484
197: ok 8485
197: ok 8486
197: ok 8487
197: ok 8488
197: ok 8489
197: ok 8490
197: ok 8491
197: ok 8492
197: ok 8493
197: ok 8494
197: ok 8495
197: ok 8496
197: ok 8497
197: ok 8498
197: ok 8499
197: ok 8500
197: ok 8501
197: ok 8502
197: ok 8503
197: ok 8504
197: ok 8505
197: ok 8506
197: ok 8507
197: ok 8508
197: ok 8509
197: ok 8510
197: ok 8511
197: ok 8512
197: ok 8513
197: ok 8514
197: ok 8515
197: ok 8516
197: ok 8517
197: ok 8518
197: ok 8519
197: ok 8520
197: ok 8521
197: ok 8522
197: ok 8523
197: ok 8524
197: ok 8525
197: ok 8526
197: ok 8527
197: ok 8528
197: ok 8529
197: ok 8530
197: ok 8531
197: ok 8532
197: ok 8533
197: ok 8534
197: ok 8535
197: ok 8536
197: ok 8537
197: ok 8538
197: ok 8539
197: ok 8540
197: ok 8541
197: ok 8542
197: ok 8543
197: ok 8544
197: ok 8545
197: ok 8546
197: ok 8547
197: ok 8548
197: ok 8549
197: ok 8550
197: ok 8551
197: ok 8552
197: ok 8553
197: ok 8554
197: ok 8555
197: ok 8556
197: ok 8557
197: ok 8558
197: ok 8559
197: ok 8560
197: ok 8561
197: ok 8562
197: ok 8563
197: ok 8564
197: ok 8565
197: ok 8566
197: ok 8567
197: ok 8568
197: ok 8569
197: ok 8570
197: ok 8571
197: ok 8572
197: ok 8573
197: ok 8574
197: ok 8575
197: ok 8576
197: ok 8577
197: ok 8578
197: ok 8579
197: ok 8580
197: ok 8581
197: ok 8582
197: ok 8583
197: ok 8584
197: ok 8585
197: ok 8586
197: ok 8587
197: ok 8588
197: ok 8589
197: ok 8590
197: ok 8591
197: ok 8592
197: ok 8593
197: ok 8594
197: ok 8595
197: ok 8596
197: ok 8597
197: ok 8598
197: ok 8599
197: ok 8600
197: ok 8601
197: ok 8602
197: ok 8603
197: ok 8604
197: ok 8605
197: ok 8606
197: ok 8607
197: ok 8608
197: ok 8609
197: ok 8610
197: ok 8611
197: ok 8612
197: ok 8613
197: ok 8614
197: ok 8615
197: ok 8616
197: ok 8617
197: ok 8618
197: ok 8619
197: ok 8620
197: ok 8621
197: ok 8622
197: ok 8623
197: ok 8624
197: ok 8625
197: ok 8626
197: ok 8627
197: ok 8628
197: ok 8629
197: ok 8630
197: ok 8631
197: ok 8632
197: ok 8633
197: ok 8634
197: ok 8635
197: ok 8636
197: ok 8637
197: ok 8638
197: ok 8639
197: ok 8640
197: ok 8641
197: ok 8642
197: ok 8643
197: ok 8644
197: ok 8645
197: ok 8646
197: ok 8647
197: ok 8648
197: ok 8649
197: ok 8650
197: ok 8651
197: ok 8652
197: ok 8653
197: ok 8654
197: ok 8655
197: ok 8656
197: ok 8657
197: ok 8658
197: ok 8659
197: ok 8660
197: ok 8661
197: ok 8662
197: ok 8663
197: ok 8664
197: ok 8665
197: ok 8666
197: ok 8667
197: ok 8668
197: ok 8669
197: ok 8670
197: ok 8671
197: ok 8672
197: ok 8673
197: ok 8674
197: ok 8675
197: ok 8676
197: ok 8677
197: ok 8678
197: ok 8679
197: ok 8680
197: ok 8681
197: ok 8682
197: ok 8683
197: ok 8684
197: ok 8685
197: ok 8686
197: ok 8687
197: ok 8688
197: ok 8689
197: ok 8690
197: ok 8691
197: ok 8692
197: ok 8693
197: ok 8694
197: ok 8695
197: ok 8696
197: ok 8697
197: ok 8698
197: ok 8699
197: ok 8700
197: ok 8701
197: ok 8702
197: ok 8703
197: ok 8704
197: ok 8705
197: ok 8706
197: ok 8707
197: ok 8708
197: ok 8709
197: ok 8710
197: ok 8711
197: ok 8712
197: ok 8713
197: ok 8714
197: ok 8715
197: ok 8716
197: ok 8717
197: ok 8718
197: ok 8719
197: ok 8720
197: ok 8721
197: ok 8722
197: ok 8723
197: ok 8724
197: ok 8725
197: ok 8726
197: ok 8727
197: ok 8728
197: ok 8729
197: ok 8730
197: ok 8731
197: ok 8732
197: ok 8733
197: ok 8734
197: ok 8735
197: ok 8736
197: ok 8737
197: ok 8738
197: ok 8739
197: ok 8740
197: ok 8741
197: ok 8742
197: ok 8743
197: ok 8744
197: ok 8745
197: ok 8746
197: ok 8747
197: ok 8748
197: ok 8749
197: ok 8750
197: ok 8751
197: ok 8752
197: ok 8753
197: ok 8754
197: ok 8755
197: ok 8756
197: ok 8757
197: ok 8758
197: ok 8759
197: ok 8760
197: ok 8761
197: ok 8762
197: ok 8763
197: ok 8764
197: ok 8765
197: ok 8766
197: ok 8767
197: ok 8768
197: ok 8769
197: ok 8770
197: ok 8771
197: ok 8772
197: ok 8773
197: ok 8774
197: ok 8775
197: ok 8776
197: ok 8777
197: ok 8778
197: ok 8779
197: ok 8780
197: ok 8781
197: ok 8782
197: ok 8783
197: ok 8784
197: ok 8785
197: ok 8786
197: ok 8787
197: ok 8788
197: ok 8789
197: ok 8790
197: ok 8791
197: ok 8792
197: ok 8793
197: ok 8794
197: ok 8795
197: ok 8796
197: ok 8797
197: ok 8798
197: ok 8799
197: ok 8800
197: ok 8801
197: ok 8802
197: ok 8803
197: ok 8804
197: ok 8805
197: ok 8806
197: ok 8807
197: ok 8808
197: ok 8809
197: ok 8810
197: ok 8811
197: ok 8812
197: ok 8813
197: ok 8814
197: ok 8815
197: ok 8816
197: ok 8817
197: ok 8818
197: ok 8819
197: ok 8820
197: ok 8821
197: ok 8822
197: ok 8823
197: ok 8824
197: ok 8825
197: ok 8826
197: ok 8827
197: ok 8828
197: ok 8829
197: ok 8830
197: ok 8831
197: ok 8832
197: ok 8833
197: ok 8834
197: ok 8835
197: ok 8836
197: ok 8837
197: ok 8838
197: ok 8839
197: ok 8840
197: ok 8841
197: ok 8842
197: ok 8843
197: ok 8844
197: ok 8845
197: ok 8846
197: ok 8847
197: ok 8848
197: ok 8849
197: ok 8850
197: ok 8851
197: ok 8852
197: ok 8853
197: ok 8854
197: ok 8855
197: ok 8856
197: ok 8857
197: ok 8858
197: ok 8859
197: ok 8860
197: ok 8861
197: ok 8862
197: ok 8863
197: ok 8864
197: ok 8865
197: ok 8866
197: ok 8867
197: ok 8868
197: ok 8869
197: ok 8870
197: ok 8871
197: ok 8872
197: ok 8873
197: ok 8874
197: ok 8875
197: ok 8876
197: ok 8877
197: ok 8878
197: ok 8879
197: ok 8880
197: ok 8881
197: ok 8882
197: ok 8883
197: ok 8884
197: ok 8885
197: ok 8886
197: ok 8887
197: ok 8888
197: ok 8889
197: ok 8890
197: ok 8891
197: ok 8892
197: ok 8893
197: ok 8894
197: ok 8895
197: ok 8896
197: ok 8897
197: ok 8898
197: ok 8899
197: ok 8900
197: ok 8901
197: ok 8902
197: ok 8903
197: ok 8904
197: ok 8905
197: ok 8906
197: ok 8907
197: ok 8908
197: ok 8909
197: ok 8910
197: ok 8911
197: ok 8912
197: ok 8913
197: ok 8914
197: ok 8915
197: ok 8916
197: ok 8917
197: ok 8918
197: ok 8919
197: ok 8920
197: ok 8921
197: ok 8922
197: ok 8923
197: ok 8924
197: ok 8925
197: ok 8926
197: ok 8927
197: ok 8928
197: ok 8929
197: ok 8930
197: ok 8931
197: ok 8932
197: ok 8933
197: ok 8934
197: ok 8935
197: ok 8936
197: ok 8937
197: ok 8938
197: ok 8939
197: ok 8940
197: ok 8941
197: ok 8942
197: ok 8943
197: ok 8944
197: ok 8945
197: ok 8946
197: ok 8947
197: ok 8948
197: ok 8949
197: ok 8950
197: ok 8951
197: ok 8952
197: ok 8953
197: ok 8954
197: ok 8955
197: ok 8956
197: ok 8957
197: ok 8958
197: ok 8959
197: ok 8960
197: ok 8961
197: ok 8962
197: ok 8963
197: ok 8964
197: ok 8965
197: ok 8966
197: ok 8967
197: ok 8968
197: ok 8969
197: ok 8970
197: ok 8971
197: ok 8972
197: ok 8973
197: ok 8974
197: ok 8975
197: ok 8976
197: ok 8977
197: ok 8978
197: ok 8979
197: ok 8980
197: ok 8981
197: ok 8982
197: ok 8983
197: ok 8984
197: ok 8985
197: ok 8986
197: ok 8987
197: ok 8988
197: ok 8989
197: ok 8990
197: ok 8991
197: ok 8992
197: ok 8993
197: ok 8994
197: ok 8995
197: ok 8996
197: ok 8997
197: ok 8998
197: ok 8999
197: ok 9000
197: ok 9001
197: ok 9002
197: ok 9003
197: ok 9004
197: ok 9005
197: ok 9006
197: ok 9007
197: ok 9008
197: ok 9009
197: ok 9010
197: ok 9011
197: ok 9012
197: ok 9013
197: ok 9014
197: ok 9015
197: ok 9016
197: ok 9017
197: ok 9018
197: ok 9019
197: ok 9020
197: ok 9021
197: ok 9022
197: ok 9023
197: ok 9024
197: ok 9025
197: ok 9026
197: ok 9027
197: ok 9028
197: ok 9029
197: ok 9030
197: ok 9031
197: ok 9032
197: ok 9033
197: ok 9034
197: ok 9035
197: ok 9036
197: ok 9037
197: ok 9038
197: ok 9039
197: ok 9040
197: ok 9041
197: ok 9042
197: ok 9043
197: ok 9044
197: ok 9045
197: ok 9046
197: ok 9047
197: ok 9048
197: ok 9049
197: ok 9050
197: ok 9051
197: ok 9052
197: ok 9053
197: ok 9054
197: ok 9055
197: ok 9056
197: ok 9057
197: ok 9058
197: ok 9059
197: ok 9060
197: ok 9061
197: ok 9062
197: ok 9063
197: ok 9064
197: ok 9065
197: ok 9066
197: ok 9067
197: ok 9068
197: ok 9069
197: ok 9070
197: ok 9071
197: ok 9072
197: ok 9073
197: ok 9074
197: ok 9075
197: ok 9076
197: ok 9077
197: ok 9078
197: ok 9079
197: ok 9080
197: ok 9081
197: ok 9082
197: ok 9083
197: ok 9084
197: ok 9085
197: ok 9086
197: ok 9087
197: ok 9088
197: ok 9089
197: ok 9090
197: ok 9091
197: ok 9092
197: ok 9093
197: ok 9094
197: ok 9095
197: ok 9096
197: ok 9097
197: ok 9098
197: ok 9099
197: ok 9100
197: ok 9101
197: ok 9102
197: ok 9103
197: ok 9104
197: ok 9105
197: ok 9106
197: ok 9107
197: ok 9108
197: ok 9109
197: ok 9110
197: ok 9111
197: ok 9112
197: ok 9113
197: ok 9114
197: ok 9115
197: ok 9116
197: ok 9117
197: ok 9118
197: ok 9119
197: ok 9120
197: ok 9121
197: ok 9122
197: ok 9123
197: ok 9124
197: ok 9125
197: ok 9126
197: ok 9127
197: ok 9128
197: ok 9129
197: ok 9130
197: ok 9131
197: ok 9132
197: ok 9133
197: ok 9134
197: ok 9135
197: ok 9136
197: ok 9137
197: ok 9138
197: ok 9139
197: ok 9140
197: ok 9141
197: ok 9142
197: ok 9143
197: ok 9144
197: ok 9145
197: ok 9146
197: ok 9147
197: ok 9148
197: ok 9149
197: ok 9150
197: ok 9151
197: ok 9152
197: ok 9153
197: ok 9154
197: ok 9155
197: ok 9156
197: ok 9157
197: ok 9158
197: ok 9159
197: ok 9160
197: ok 9161
197: ok 9162
197: ok 9163
197: ok 9164
197: ok 9165
197: ok 9166
197: ok 9167
197: ok 9168
197: ok 9169
197: ok 9170
197: ok 9171
197: ok 9172
197: ok 9173
197: ok 9174
197: ok 9175
197: ok 9176
197: ok 9177
197: ok 9178
197: ok 9179
197: ok 9180
197: ok 9181
197: ok 9182
197: ok 9183
197: ok 9184
197: ok 9185
197: ok 9186
197: ok 9187
197: ok 9188
197: ok 9189
197: ok 9190
197: ok 9191
197: ok 9192
197: ok 9193
197: ok 9194
197: ok 9195
197: ok 9196
197: ok 9197
197: ok 9198
197: ok 9199
197: ok 9200
197: ok 9201
197: ok 9202
197: ok 9203
197: ok 9204
197: ok 9205
197: ok 9206
197: ok 9207
197: ok 9208
197: ok 9209
197: ok 9210
197: ok 9211
197: ok 9212
197: ok 9213
197: ok 9214
197: ok 9215
197: ok 9216
197: ok 9217
197: ok 9218
197: ok 9219
197: ok 9220
197: ok 9221
197: ok 9222
197: ok 9223
197: ok 9224
197: ok 9225
197: ok 9226
197: ok 9227
197: ok 9228
197: ok 9229
197: ok 9230
197: ok 9231
197: ok 9232
197: ok 9233
197: ok 9234
197: ok 9235
197: ok 9236
197: ok 9237
197: ok 9238
197: ok 9239
197: ok 9240
197: ok 9241
197: ok 9242
197: ok 9243
197: ok 9244
197: ok 9245
197: ok 9246
197: ok 9247
197: ok 9248
197: ok 9249
197: ok 9250
197: ok 9251
197: ok 9252
197: ok 9253
197: ok 9254
197: ok 9255
197: ok 9256
197: ok 9257
197: ok 9258
197: ok 9259
197: ok 9260
197: ok 9261
197: ok 9262
197: ok 9263
197: ok 9264
197: ok 9265
197: ok 9266
197: ok 9267
197: ok 9268
197: ok 9269
197: ok 9270
197: ok 9271
197: ok 9272
197: ok 9273
197: ok 9274
197: ok 9275
197: ok 9276
197: ok 9277
197: ok 9278
197: ok 9279
197: ok 9280
197: ok 9281
197: ok 9282
197: ok 9283
197: ok 9284
197: ok 9285
197: ok 9286
197: ok 9287
197: ok 9288
197: ok 9289
197: ok 9290
197: ok 9291
197: ok 9292
197: ok 9293
197: ok 9294
197: ok 9295
197: ok 9296
197: ok 9297
197: ok 9298
197: ok 9299
197: ok 9300
197: ok 9301
197: ok 9302
197: ok 9303
197: ok 9304
197: ok 9305
197: ok 9306
197: ok 9307
197: ok 9308
197: ok 9309
197: ok 9310
197: ok 9311
197: ok 9312
197: ok 9313
197: ok 9314
197: ok 9315
197: ok 9316
197: ok 9317
197: ok 9318
197: ok 9319
197: ok 9320
197: ok 9321
197: ok 9322
197: ok 9323
197: ok 9324
197: ok 9325
197: ok 9326
197: ok 9327
197: ok 9328
197: ok 9329
197: ok 9330
197: ok 9331
197: ok 9332
197: ok 9333
197: ok 9334
197: ok 9335
197: ok 9336
197: ok 9337
197: ok 9338
197: ok 9339
197: ok 9340
197: ok 9341
197: ok 9342
197: ok 9343
197: ok 9344
197: ok 9345
197: ok 9346
197: ok 9347
197: ok 9348
197: ok 9349
197: ok 9350
197: ok 9351
197: ok 9352
197: ok 9353
197: ok 9354
197: ok 9355
197: ok 9356
197: ok 9357
197: ok 9358
197: ok 9359
197: ok 9360
197: ok 9361
197: ok 9362
197: ok 9363
197: ok 9364
197: ok 9365
197: ok 9366
197: ok 9367
197: ok 9368
197: ok 9369
197: ok 9370
197: ok 9371
197: ok 9372
197: ok 9373
197: ok 9374
197: ok 9375
197: ok 9376
197: ok 9377
197: ok 9378
197: ok 9379
197: ok 9380
197: ok 9381
197: ok 9382
197: ok 9383
197: ok 9384
197: ok 9385
197: ok 9386
197: ok 9387
197: ok 9388
197: ok 9389
197: ok 9390
197: ok 9391
197: ok 9392
197: ok 9393
197: ok 9394
197: ok 9395
197: ok 9396
197: ok 9397
197: ok 9398
197: ok 9399
197: ok 9400
197: ok 9401
197: ok 9402
197: ok 9403
197: ok 9404
197: ok 9405
197: ok 9406
197: ok 9407
197: ok 9408
197: ok 9409
197: ok 9410
197: ok 9411
197: ok 9412
197: ok 9413
197: ok 9414
197: ok 9415
197: ok 9416
197: ok 9417
197: ok 9418
197: ok 9419
197: ok 9420
197: ok 9421
197: ok 9422
197: ok 9423
197: ok 9424
197: ok 9425
197: ok 9426
197: ok 9427
197: ok 9428
197: ok 9429
197: ok 9430
197: ok 9431
197: ok 9432
197: ok 9433
197: ok 9434
197: ok 9435
197: ok 9436
197: ok 9437
197: ok 9438
197: ok 9439
197: ok 9440
197: ok 9441
197: ok 9442
197: ok 9443
197: ok 9444
197: ok 9445
197: ok 9446
197: ok 9447
197: ok 9448
197: ok 9449
197: ok 9450
197: ok 9451
197: ok 9452
197: ok 9453
197: ok 9454
197: ok 9455
197: ok 9456
197: ok 9457
197: ok 9458
197: ok 9459
197: ok 9460
197: ok 9461
197: ok 9462
197: ok 9463
197: ok 9464
197: ok 9465
197: ok 9466
197: ok 9467
197: ok 9468
197: ok 9469
197: ok 9470
197: ok 9471
197: ok 9472
197: ok 9473
197: ok 9474
197: ok 9475
197: ok 9476
197: ok 9477
197: ok 9478
197: ok 9479
197: ok 9480
197: ok 9481
197: ok 9482
197: ok 9483
197: ok 9484
197: ok 9485
197: ok 9486
197: ok 9487
197: ok 9488
197: ok 9489
197: ok 9490
197: ok 9491
197: ok 9492
197: ok 9493
197: ok 9494
197: ok 9495
197: ok 9496
197: ok 9497
197: ok 9498
197: ok 9499
197: ok 9500
197: ok 9501
197: ok 9502
197: ok 9503
197: ok 9504
197: ok 9505
197: ok 9506
197: ok 9507
197: ok 9508
197: ok 9509
197: ok 9510
197: ok 9511
197: ok 9512
197: ok 9513
197: ok 9514
197: ok 9515
197: ok 9516
197: ok 9517
197: ok 9518
197: ok 9519
197: ok 9520
197: ok 9521
197: ok 9522
197: ok 9523
197: ok 9524
197: ok 9525
197: ok 9526
197: ok 9527
197: ok 9528
197: ok 9529
197: ok 9530
197: ok 9531
197: ok 9532
197: ok 9533
197: ok 9534
197: ok 9535
197: ok 9536
197: ok 9537
197: ok 9538
197: ok 9539
197: ok 9540
197: ok 9541
197: ok 9542
197: ok 9543
197: ok 9544
197: ok 9545
197: ok 9546
197: ok 9547
197: ok 9548
197: ok 9549
197: ok 9550
197: ok 9551
197: ok 9552
197: ok 9553
197: ok 9554
197: ok 9555
197: ok 9556
197: ok 9557
197: ok 9558
197: ok 9559
197: ok 9560
197: ok 9561
197: ok 9562
197: ok 9563
197: ok 9564
197: ok 9565
197: ok 9566
197: ok 9567
197: ok 9568
197: ok 9569
197: ok 9570
197: ok 9571
197: ok 9572
197: ok 9573
197: ok 9574
197: ok 9575
197: ok 9576
197: ok 9577
197: ok 9578
197: ok 9579
197: ok 9580
197: ok 9581
197: ok 9582
197: ok 9583
197: ok 9584
197: ok 9585
197: ok 9586
197: ok 9587
197: ok 9588
197: ok 9589
197: ok 9590
197: ok 9591
197: ok 9592
197: ok 9593
197: ok 9594
197: ok 9595
197: ok 9596
197: ok 9597
197: ok 9598
197: ok 9599
197: ok 9600
197: ok 9601
197: ok 9602
197: ok 9603
197: ok 9604
197: ok 9605
197: ok 9606
197: ok 9607
197: ok 9608
197: ok 9609
197: ok 9610
197: ok 9611
197: ok 9612
197: ok 9613
197: ok 9614
197: ok 9615
197: ok 9616
197: ok 9617
197: ok 9618
197: ok 9619
197: ok 9620
197: ok 9621
197: ok 9622
197: ok 9623
197: ok 9624
197: ok 9625
197: ok 9626
197: ok 9627
197: ok 9628
197: ok 9629
197: ok 9630
197: ok 9631
197: ok 9632
197: ok 9633
197: ok 9634
197: ok 9635
197: ok 9636
197: ok 9637
197: ok 9638
197: ok 9639
197: ok 9640
197: ok 9641
197: ok 9642
197: ok 9643
197: ok 9644
197: ok 9645
197: ok 9646
197: ok 9647
197: ok 9648
197: ok 9649
197: ok 9650
197: ok 9651
197: ok 9652
197: ok 9653
197: ok 9654
197: ok 9655
197: ok 9656
197: ok 9657
197: ok 9658
197: ok 9659
197: ok 9660
197: ok 9661
197: ok 9662
197: ok 9663
197: ok 9664
197: ok 9665
197: ok 9666
197: ok 9667
197: ok 9668
197: ok 9669
197: ok 9670
197: ok 9671
197: ok 9672
197: ok 9673
197: ok 9674
197: ok 9675
197: ok 9676
197: ok 9677
197: ok 9678
197: ok 9679
197: ok 9680
197: ok 9681
197: ok 9682
197: ok 9683
197: ok 9684
197: ok 9685
197: ok 9686
197: ok 9687
197: ok 9688
197: ok 9689
197: ok 9690
197: ok 9691
197: ok 9692
197: ok 9693
197: ok 9694
197: ok 9695
197: ok 9696
197: ok 9697
197: ok 9698
197: ok 9699
197: ok 9700
197: ok 9701
197: ok 9702
197: ok 9703
197: ok 9704
197: ok 9705
197: ok 9706
197: ok 9707
197: ok 9708
197: ok 9709
197: ok 9710
197: ok 9711
197: ok 9712
197: ok 9713
197: ok 9714
197: ok 9715
197: ok 9716
197: ok 9717
197: ok 9718
197: ok 9719
197: ok 9720
197: ok 9721
197: ok 9722
197: ok 9723
197: ok 9724
197: ok 9725
197: ok 9726
197: ok 9727
197: ok 9728
197: ok 9729
197: ok 9730
197: ok 9731
197: ok 9732
197: ok 9733
197: ok 9734
197: ok 9735
197: ok 9736
197: ok 9737
197: ok 9738
197: ok 9739
197: ok 9740
197: ok 9741
197: ok 9742
197: ok 9743
197: ok 9744
197: ok 9745
197: ok 9746
197: ok 9747
197: ok 9748
197: ok 9749
197: ok 9750
197: ok 9751
197: ok 9752
197: ok 9753
197: ok 9754
197: ok 9755
197: ok 9756
197: ok 9757
197: ok 9758
197: ok 9759
197: ok 9760
197: ok 9761
197: ok 9762
197: ok 9763
197: ok 9764
197: ok 9765
197: ok 9766
197: ok 9767
197: ok 9768
197: ok 9769
197: ok 9770
197: ok 9771
197: ok 9772
197: ok 9773
197: ok 9774
197: ok 9775
197: ok 9776
197: ok 9777
197: ok 9778
197: ok 9779
197: ok 9780
197: ok 9781
197: ok 9782
197: ok 9783
197: ok 9784
197: ok 9785
197: ok 9786
197: ok 9787
197: ok 9788
197: ok 9789
197: ok 9790
197: ok 9791
197: ok 9792
197: ok 9793
197: ok 9794
197: ok 9795
197: ok 9796
197: ok 9797
197: ok 9798
197: ok 9799
197: ok 9800
197: ok 9801
197: ok 9802
197: ok 9803
197: ok 9804
197: ok 9805
197: ok 9806
197: ok 9807
197: ok 9808
197: ok 9809
197: ok 9810
197: ok 9811
197: ok 9812
197: ok 9813
197: ok 9814
197: ok 9815
197: ok 9816
197: ok 9817
197: ok 9818
197: ok 9819
197: ok 9820
197: ok 9821
197: ok 9822
197: ok 9823
197: ok 9824
197: ok 9825
197: ok 9826
197: ok 9827
197: ok 9828
197: ok 9829
197: ok 9830
197: ok 9831
197: ok 9832
197: ok 9833
197: ok 9834
197: ok 9835
197: ok 9836
197: ok 9837
197: ok 9838
197: ok 9839
197: ok 9840
197: ok 9841
197: ok 9842
197: ok 9843
197: ok 9844
197: ok 9845
197: ok 9846
197: ok 9847
197: ok 9848
197: ok 9849
197: ok 9850
197: ok 9851
197: ok 9852
197: ok 9853
197: ok 9854
197: ok 9855
197: ok 9856
197: ok 9857
197: ok 9858
197: ok 9859
197: ok 9860
197: ok 9861
197: ok 9862
197: ok 9863
197: ok 9864
197: ok 9865
197: ok 9866
197: ok 9867
197: ok 9868
197: ok 9869
197: ok 9870
197: ok 9871
197: ok 9872
197: ok 9873
197: ok 9874
197: ok 9875
197: ok 9876
197: ok 9877
197: ok 9878
197: ok 9879
197: ok 9880
197: ok 9881
197: ok 9882
197: ok 9883
197: ok 9884
197: ok 9885
197: ok 9886
197: ok 9887
197: ok 9888
197: ok 9889
197: ok 9890
197: ok 9891
197: ok 9892
197: ok 9893
197: ok 9894
197: ok 9895
197: ok 9896
197: ok 9897
197: ok 9898
197: ok 9899
197: ok 9900
197: ok 9901
197: ok 9902
197: ok 9903
197: ok 9904
197: ok 9905
197: ok 9906
197: ok 9907
197: ok 9908
197: ok 9909
197: ok 9910
197: ok 9911
197: ok 9912
197: ok 9913
197: ok 9914
197: ok 9915
197: ok 9916
197: ok 9917
197: ok 9918
197: ok 9919
197: ok 9920
197: ok 9921
197: ok 9922
197: ok 9923
197: ok 9924
197: ok 9925
197: ok 9926
197: ok 9927
197: ok 9928
197: ok 9929
197: ok 9930
197: ok 9931
197: ok 9932
197: ok 9933
197: ok 9934
197: ok 9935
197: ok 9936
197: ok 9937
197: ok 9938
197: ok 9939
197: ok 9940
197: ok 9941
197: ok 9942
197: ok 9943
197: ok 9944
197: ok 9945
197: ok 9946
197: ok 9947
197: ok 9948
197: ok 9949
197: ok 9950
197: ok 9951
197: ok 9952
197: ok 9953
197: ok 9954
197: ok 9955
197: ok 9956
197: ok 9957
197: ok 9958
197: ok 9959
197: ok 9960
197: ok 9961
197: ok 9962
197: ok 9963
197: ok 9964
197: ok 9965
197: ok 9966
197: ok 9967
197: ok 9968
197: ok 9969
197: ok 9970
197: ok 9971
197: ok 9972
197: ok 9973
197: ok 9974
197: ok 9975
197: ok 9976
197: ok 9977
197: ok 9978
197: ok 9979
197: ok 9980
197: ok 9981
197: ok 9982
197: ok 9983
197: ok 9984
197: ok 9985
197: ok 9986
197: ok 9987
197: ok 9988
197: ok 9989
197: ok 9990
197: ok 9991
197: ok 9992
197: ok 9993
197: ok 9994
197: ok 9995
197: ok 9996
197: ok 9997
197: ok 9998
197: ok 9999
197: ok 10000
197: ok 10001
197: ok 10002
197: ok 10003
197: ok 10004
197: ok 10005
197: ok 10006
197: ok 10007
197: ok 10008
197: ok 10009
197: ok 10010
197: ok 10011
197: ok 10012
197: ok 10013
197: ok 10014
197: ok 10015
197: ok 10016
197: ok 10017
197: ok 10018
197: ok 10019
197: ok 10020
197: ok 10021
197: ok 10022
197: ok 10023
197: ok 10024
197: ok 10025
197: ok 10026
197: ok 10027
197: ok 10028
197: ok 10029
197: ok 10030
197: ok 10031
197: ok 10032
197: ok 10033
197: ok 10034
197: ok 10035
197: ok 10036
197: ok 10037
197: ok 10038
197: ok 10039
197: ok 10040
197: ok 10041
197: ok 10042
197: ok 10043
197: ok 10044
197: ok 10045
197: ok 10046
197: ok 10047
197: ok 10048
197: ok 10049
197: ok 10050
197: ok 10051
197: ok 10052
197: ok 10053
197: ok 10054
197: ok 10055
197: ok 10056
197: ok 10057
197: ok 10058
197: ok 10059
197: ok 10060
197: ok 10061
197: ok 10062
197: ok 10063
197: ok 10064
197: ok 10065
197: ok 10066
197: ok 10067
197: ok 10068
197: ok 10069
197: ok 10070
197: ok 10071
197: ok 10072
197: ok 10073
197: ok 10074
197: ok 10075
197: ok 10076
197: ok 10077
197: ok 10078
197: ok 10079
197: ok 10080
197: ok 10081
197: ok 10082
197: ok 10083
197: ok 10084
197: ok 10085
197: ok 10086
197: ok 10087
197: ok 10088
197: ok 10089
197: ok 10090
197: ok 10091
197: ok 10092
197: ok 10093
197: ok 10094
197: ok 10095
197: ok 10096
197: ok 10097
197: ok 10098
197: ok 10099
197: ok 10100
197: ok 10101
197: ok 10102
197: ok 10103
197: ok 10104
197: ok 10105
197: ok 10106
197: ok 10107
197: ok 10108
197: ok 10109
197: ok 10110
197: ok 10111
197: ok 10112
197: ok 10113
197: ok 10114
197: ok 10115
197: ok 10116
197: ok 10117
197: ok 10118
197: ok 10119
197: ok 10120
197: ok 10121
197: ok 10122
197: ok 10123
197: ok 10124
197: ok 10125
197: ok 10126
197: ok 10127
197: ok 10128
197: ok 10129
197: ok 10130
197: ok 10131
197: ok 10132
197: ok 10133
197: ok 10134
197: ok 10135
197: ok 10136
197: ok 10137
197: ok 10138
197: ok 10139
197: ok 10140
197: ok 10141
197: ok 10142
197: ok 10143
197: ok 10144
197: ok 10145
197: ok 10146
197: ok 10147
197: ok 10148
197: ok 10149
197: ok 10150
197: ok 10151
197: ok 10152
197: ok 10153
197: ok 10154
197: ok 10155
197: ok 10156
197: ok 10157
197: ok 10158
197: ok 10159
197: ok 10160
197: ok 10161
197: ok 10162
197: ok 10163
197: ok 10164
197: ok 10165
197: ok 10166
197: ok 10167
197: ok 10168
197: ok 10169
197: ok 10170
197: ok 10171
197: ok 10172
197: ok 10173
197: ok 10174
197: ok 10175
197: ok 10176
197: ok 10177
197: ok 10178
197: ok 10179
197: ok 10180
197: ok 10181
197: ok 10182
197: ok 10183
197: ok 10184
197: ok 10185
197: ok 10186
197: ok 10187
197: ok 10188
197: ok 10189
197: ok 10190
197: ok 10191
197: ok 10192
197: ok 10193
197: ok 10194
197: ok 10195
197: ok 10196
197: ok 10197
197: ok 10198
197: ok 10199
197: ok 10200
197: ok 10201
197: ok 10202
197: ok 10203
197: ok 10204
197: ok 10205
197: ok 10206
197: ok 10207
197: ok 10208
197: ok 10209
197: ok 10210
197: ok 10211
197: ok 10212
197: ok 10213
197: ok 10214
197: ok 10215
197: ok 10216
197: ok 10217
197: ok 10218
197: ok 10219
197: ok 10220
197: ok 10221
197: ok 10222
197: ok 10223
197: ok 10224
197: ok 10225
197: ok 10226
197: ok 10227
197: ok 10228
197: ok 10229
197: ok 10230
197: ok 10231
197: ok 10232
197: ok 10233
197: ok 10234
197: ok 10235
197: ok 10236
197: ok 10237
197: ok 10238
197: ok 10239
197: ok 10240
197: ok 10241
197: ok 10242
197: ok 10243
197: ok 10244
197: ok 10245
197: ok 10246
197: ok 10247
197: ok 10248
197: ok 10249
197: ok 10250
197: ok 10251
197: ok 10252
197: ok 10253
197: ok 10254
197: ok 10255
197: ok 10256
197: ok 10257
197: ok 10258
197: ok 10259
197: ok 10260
197: ok 10261
197: ok 10262
197: ok 10263
197: ok 10264
197: ok 10265
197: ok 10266
197: ok 10267
197: ok 10268
197: ok 10269
197: ok 10270
197: ok 10271
197: ok 10272
197: ok 10273
197: ok 10274
197: ok 10275
197: ok 10276
197: ok 10277
197: ok 10278
197: ok 10279
197: ok 10280
197: ok 10281
197: ok 10282
197: ok 10283
197: ok 10284
197: ok 10285
197: ok 10286
197: ok 10287
197: ok 10288
197: ok 10289
197: ok 10290
197: ok 10291
197: ok 10292
197: ok 10293
197: ok 10294
197: ok 10295
197: ok 10296
197: ok 10297
197: ok 10298
197: ok 10299
197: ok 10300
197: ok 10301
197: ok 10302
197: ok 10303
197: ok 10304
197: ok 10305
197: ok 10306
197: ok 10307
197: ok 10308
197: ok 10309
197: ok 10310
197: ok 10311
197: ok 10312
197: ok 10313
197: ok 10314
197: ok 10315
197: ok 10316
197: ok 10317
197: ok 10318
197: ok 10319
197: ok 10320
197: ok 10321
197: ok 10322
197: ok 10323
197: ok 10324
197: ok 10325
197: ok 10326
197: ok 10327
197: ok 10328
197: ok 10329
197: ok 10330
197: ok 10331
197: ok 10332
197: ok 10333
197: ok 10334
197: ok 10335
197: ok 10336
197: ok 10337
197: ok 10338
197: ok 10339
197: ok 10340
197: ok 10341
197: ok 10342
197: ok 10343
197: ok 10344
197: ok 10345
197: ok 10346
197: ok 10347
197: ok 10348
197: ok 10349
197: ok 10350
197: ok 10351
197: ok 10352
197: ok 10353
197: ok 10354
197: ok 10355
197: ok 10356
197: ok 10357
197: ok 10358
197: ok 10359
197: ok 10360
197: ok 10361
197: ok 10362
197: ok 10363
197: ok 10364
197: ok 10365
197: ok 10366
197: ok 10367
197: ok 10368
197: ok 10369
197: ok 10370
197: ok 10371
197: ok 10372
197: ok 10373
197: ok 10374
197: ok 10375
197: ok 10376
197: ok 10377
197: ok 10378
197: ok 10379
197: ok 10380
197: ok 10381
197: ok 10382
197: ok 10383
197: ok 10384
197: ok 10385
197: ok 10386
197: ok 10387
197: ok 10388
197: ok 10389
197: ok 10390
197: ok 10391
197: ok 10392
197: ok 10393
197: ok 10394
197: ok 10395
197: ok 10396
197: ok 10397
197: ok 10398
197: ok 10399
197: ok 10400
197: ok 10401
197: ok 10402
197: ok 10403
197: ok 10404
197: ok 10405
197: ok 10406
197: ok 10407
197: ok 10408
197: ok 10409
197: ok 10410
197: ok 10411
197: ok 10412
197: ok 10413
197: ok 10414
197: ok 10415
197: ok 10416
197: ok 10417
197: ok 10418
197: ok 10419
197: ok 10420
197: ok 10421
197: ok 10422
197: ok 10423
197: ok 10424
197: ok 10425
197: ok 10426
197: ok 10427
197: ok 10428
197: ok 10429
197: ok 10430
197: ok 10431
197: ok 10432
197: ok 10433
197: ok 10434
197: ok 10435
197: ok 10436
197: ok 10437
197: ok 10438
197: ok 10439
197: ok 10440
197: ok 10441
197: ok 10442
197: ok 10443
197: ok 10444
197: ok 10445
197: ok 10446
197: ok 10447
197: ok 10448
197: ok 10449
197: ok 10450
197: ok 10451
197: ok 10452
197: ok 10453
197: ok 10454
197: ok 10455
197: ok 10456
197: ok 10457
197: ok 10458
197: ok 10459
197: ok 10460
197: ok 10461
197: ok 10462
197: ok 10463
197: ok 10464
197: ok 10465
197: ok 10466
197: ok 10467
197: ok 10468
197: ok 10469
197: ok 10470
197: ok 10471
197: ok 10472
197: ok 10473
197: ok 10474
197: ok 10475
197: ok 10476
197: ok 10477
197: ok 10478
197: ok 10479
197: ok 10480
197: ok 10481
197: ok 10482
197: ok 10483
197: ok 10484
197: ok 10485
197: ok 10486
197: ok 10487
197: ok 10488
197: ok 10489
197: ok 10490
197: ok 10491
197: ok 10492
197: ok 10493
197: ok 10494
197: ok 10495
197: ok 10496
197: ok 10497
197: ok 10498
197: ok 10499
197: ok 10500
197: ok 10501
197: ok 10502
197: ok 10503
197: ok 10504
197: ok 10505
197: ok 10506
197: ok 10507
197: ok 10508
197: ok 10509
197: ok 10510
197: ok 10511
197: ok 10512
197: ok 10513
197: ok 10514
197: ok 10515
197: ok 10516
197: ok 10517
197: ok 10518
197: ok 10519
197: ok 10520
197: ok 10521
197: ok 10522
197: ok 10523
197: ok 10524
197: ok 10525
197: ok 10526
197: ok 10527
197: ok 10528
197: ok 10529
197: ok 10530
197: ok 10531
197: ok 10532
197: ok 10533
197: ok 10534
197: ok 10535
197: ok 10536
197: ok 10537
197: ok 10538
197: ok 10539
197: ok 10540
197: ok 10541
197: ok 10542
197: ok 10543
197: ok 10544
197: ok 10545
197: ok 10546
197: ok 10547
197: ok 10548
197: ok 10549
197: ok 10550
197: ok 10551
197: ok 10552
197: ok 10553
197: ok 10554
197: ok 10555
197: ok 10556
197: ok 10557
197: ok 10558
197: ok 10559
197: ok 10560
197: ok 10561
197: ok 10562
197: ok 10563
197: ok 10564
197: ok 10565
197: ok 10566
197: ok 10567
197: ok 10568
197: ok 10569
197: ok 10570
197: ok 10571
197: ok 10572
197: ok 10573
197: ok 10574
197: ok 10575
197: ok 10576
197: ok 10577
197: ok 10578
197: ok 10579
197: ok 10580
197: ok 10581
197: ok 10582
197: ok 10583
197: ok 10584
197: ok 10585
197: ok 10586
197: ok 10587
197: ok 10588
197: ok 10589
197: ok 10590
197: ok 10591
197: ok 10592
197: ok 10593
197: ok 10594
197: ok 10595
197: ok 10596
197: ok 10597
197: ok 10598
197: ok 10599
197: ok 10600
197: ok 10601
197: ok 10602
197: ok 10603
197: ok 10604
197: ok 10605
197: ok 10606
197: ok 10607
197: ok 10608
197: ok 10609
197: ok 10610
197: ok 10611
197: ok 10612
197: ok 10613
197: ok 10614
197: ok 10615
197: ok 10616
197: ok 10617
197: ok 10618
197: ok 10619
197: ok 10620
197: ok 10621
197: ok 10622
197: ok 10623
197: ok 10624
197: ok 10625
197: ok 10626
197: ok 10627
197: ok 10628
197: ok 10629
197: ok 10630
197: ok 10631
197: ok 10632
197: ok 10633
197: ok 10634
197: ok 10635
197: ok 10636
197: ok 10637
197: ok 10638
197: ok 10639
197: ok 10640
197: ok 10641
197: ok 10642
197: ok 10643
197: ok 10644
197: ok 10645
197: ok 10646
197: ok 10647
197: ok 10648
197: ok 10649
197: ok 10650
197: ok 10651
197: ok 10652
197: ok 10653
197: ok 10654
197: ok 10655
197: ok 10656
197: ok 10657
197: ok 10658
197: ok 10659
197: ok 10660
197: ok 10661
197: ok 10662
197: ok 10663
197: ok 10664
197: ok 10665
197: ok 10666
197: ok 10667
197: ok 10668
197: ok 10669
197: ok 10670
197: ok 10671
197: ok 10672
197: ok 10673
197: ok 10674
197: ok 10675
197: ok 10676
197: ok 10677
197: ok 10678
197: ok 10679
197: ok 10680
197: ok 10681
197: ok 10682
197: ok 10683
197: ok 10684
197: ok 10685
197: ok 10686
197: ok 10687
197: ok 10688
197: ok 10689
197: ok 10690
197: ok 10691
197: ok 10692
197: ok 10693
197: ok 10694
197: ok 10695
197: ok 10696
197: ok 10697
197: ok 10698
197: ok 10699
197: ok 10700
197: ok 10701
197: ok 10702
197: ok 10703
197: ok 10704
197: ok 10705
197: ok 10706
197: ok 10707
197: ok 10708
197: ok 10709
197: ok 10710
197: ok 10711
197: ok 10712
197: ok 10713
197: ok 10714
197: ok 10715
197: ok 10716
197: ok 10717
197: ok 10718
197: ok 10719
197: ok 10720
197: ok 10721
197: ok 10722
197: ok 10723
197: ok 10724
197: ok 10725
197: ok 10726
197: ok 10727
197: ok 10728
197: ok 10729
197: ok 10730
197: ok 10731
197: ok 10732
197: ok 10733
197: ok 10734
197: ok 10735
197: ok 10736
197: ok 10737
197: ok 10738
197: ok 10739
197: ok 10740
197: ok 10741
197: ok 10742
197: ok 10743
197: ok 10744
197: ok 10745
197: ok 10746
197: ok 10747
197: ok 10748
197: ok 10749
197: ok 10750
197: ok 10751
197: ok 10752
197: ok 10753
197: ok 10754
197: ok 10755
197: ok 10756
197: ok 10757
197: ok 10758
197: ok 10759
197: ok 10760
197: ok 10761
197: ok 10762
197: ok 10763
197: ok 10764
197: ok 10765
197: ok 10766
197: ok 10767
197: ok 10768
197: ok 10769
197: ok 10770
197: ok 10771
197: ok 10772
197: ok 10773
197: ok 10774
197: ok 10775
197: ok 10776
197: ok 10777
197: ok 10778
197: ok 10779
197: ok 10780
197: ok 10781
197: ok 10782
197: ok 10783
197: ok 10784
197: ok 10785
197: ok 10786
197: ok 10787
197: ok 10788
197: ok 10789
197: ok 10790
197: ok 10791
197: ok 10792
197: ok 10793
197: ok 10794
197: ok 10795
197: ok 10796
197: ok 10797
197: ok 10798
197: ok 10799
197: ok 10800
197: ok 10801
197: ok 10802
197: ok 10803
197: ok 10804
197: ok 10805
197: ok 10806
197: ok 10807
197: ok 10808
197: ok 10809
197: ok 10810
197: ok 10811
197: ok 10812
197: ok 10813
197: ok 10814
197: ok 10815
197: ok 10816
197: ok 10817
197: ok 10818
197: ok 10819
197: ok 10820
197: ok 10821
197: ok 10822
197: ok 10823
197: ok 10824
197: ok 10825
197: ok 10826
197: ok 10827
197: ok 10828
197: ok 10829
197: ok 10830
197: ok 10831
197: ok 10832
197: ok 10833
197: ok 10834
197: ok 10835
197: ok 10836
197: ok 10837
197: ok 10838
197: ok 10839
197: ok 10840
197: ok 10841
197: ok 10842
197: ok 10843
197: ok 10844
197: ok 10845
197: ok 10846
197: ok 10847
197: ok 10848
197: ok 10849
197: ok 10850
197: ok 10851
197: ok 10852
197: ok 10853
197: ok 10854
197: ok 10855
197: ok 10856
197: ok 10857
197: ok 10858
197: ok 10859
197: ok 10860
197: ok 10861
197: ok 10862
197: ok 10863
197: ok 10864
197: ok 10865
197: ok 10866
197: ok 10867
197: ok 10868
197: ok 10869
197: ok 10870
197: ok 10871
197: ok 10872
197: ok 10873
197: ok 10874
197: ok 10875
197: ok 10876
197: ok 10877
197: ok 10878
197: ok 10879
197: ok 10880
197: ok 10881
197: ok 10882
197: ok 10883
197: ok 10884
197: ok 10885
197: ok 10886
197: ok 10887
197: ok 10888
197: ok 10889
197: ok 10890
197: ok 10891
197: ok 10892
197: ok 10893
197: ok 10894
197: ok 10895
197: ok 10896
197: ok 10897
197: ok 10898
197: ok 10899
197: ok 10900
197: ok 10901
197: ok 10902
197: ok 10903
197: ok 10904
197: ok 10905
197: ok 10906
197: ok 10907
197: ok 10908
197: ok 10909
197: ok 10910
197: ok 10911
197: ok 10912
197: ok 10913
197: ok 10914
197: ok 10915
197: ok 10916
197: ok 10917
197: ok 10918
197: ok 10919
197: ok 10920
197: ok 10921
197: ok 10922
197: ok 10923
197: ok 10924
197: ok 10925
197: ok 10926
197: ok 10927
197: ok 10928
197: ok 10929
197: ok 10930
197: ok 10931
197: ok 10932
197: ok 10933
197: ok 10934
197: ok 10935
197: ok 10936
197: ok 10937
197: ok 10938
197: ok 10939
197: ok 10940
197: ok 10941
197: ok 10942
197: ok 10943
197: ok 10944
197: ok 10945
197: ok 10946
197: ok 10947
197: ok 10948
197: ok 10949
197: ok 10950
197: ok 10951
197: ok 10952
197: ok 10953
197: ok 10954
197: ok 10955
197: ok 10956
197: ok 10957
197: ok 10958
197: ok 10959
197: ok 10960
197: ok 10961
197: ok 10962
197: ok 10963
197: ok 10964
197: ok 10965
197: ok 10966
197: ok 10967
197: ok 10968
197: ok 10969
197: ok 10970
197: ok 10971
197: ok 10972
197: ok 10973
197: ok 10974
197: ok 10975
197: ok 10976
197: ok 10977
197: ok 10978
197: ok 10979
197: ok 10980
197: ok 10981
197: ok 10982
197: ok 10983
197: ok 10984
197: ok 10985
197: ok 10986
197: ok 10987
197: ok 10988
197: ok 10989
197: ok 10990
197: ok 10991
197: ok 10992
197: ok 10993
197: ok 10994
197: ok 10995
197: ok 10996
197: ok 10997
197: ok 10998
197: ok 10999
197: ok 11000
197: ok 11001
197: ok 11002
197: ok 11003
197: ok 11004
197: ok 11005
197: ok 11006
197: ok 11007
197: ok 11008
197: ok 11009
197: ok 11010
197: ok 11011
197: ok 11012
197: ok 11013
197: ok 11014
197: ok 11015
197: ok 11016
197: ok 11017
197: ok 11018
197: ok 11019
197: ok 11020
197: ok 11021
197: ok 11022
197: ok 11023
197: ok 11024
197: ok 11025
197: ok 11026
197: ok 11027
197: ok 11028
197: ok 11029
197: ok 11030
197: ok 11031
197: ok 11032
197: ok 11033
197: ok 11034
197: ok 11035
197: ok 11036
197: ok 11037
197: ok 11038
197: ok 11039
197: ok 11040
197: ok 11041
197: ok 11042
197: ok 11043
197: ok 11044
197: ok 11045
197: ok 11046
197: ok 11047
197: ok 11048
197: ok 11049
197: ok 11050
197: ok 11051
197: ok 11052
197: ok 11053
197: ok 11054
197: ok 11055
197: ok 11056
197: ok 11057
197: ok 11058
197: ok 11059
197: ok 11060
197: ok 11061
197: ok 11062
197: ok 11063
197: ok 11064
197: ok 11065
197: ok 11066
197: ok 11067
197: ok 11068
197: ok 11069
197: ok 11070
197: ok 11071
197: ok 11072
197: ok 11073
197: ok 11074
197: ok 11075
197: ok 11076
197: ok 11077
197: ok 11078
197: ok 11079
197: ok 11080
197: ok 11081
197: ok 11082
197: ok 11083
197: ok 11084
197: ok 11085
197: ok 11086
197: ok 11087
197: ok 11088
197: ok 11089
197: ok 11090
197: ok 11091
197: ok 11092
197: ok 11093
197: ok 11094
197: ok 11095
197: ok 11096
197: ok 11097
197: ok 11098
197: ok 11099
197: ok 11100
197: ok 11101
197: ok 11102
197: ok 11103
197: ok 11104
197: ok 11105
197: ok 11106
197: ok 11107
197: ok 11108
197: ok 11109
197: ok 11110
197: ok 11111
197: ok 11112
197: ok 11113
197: ok 11114
197: ok 11115
197: ok 11116
197: ok 11117
197: ok 11118
197: ok 11119
197: ok 11120
197: ok 11121
197: ok 11122
197: ok 11123
197: ok 11124
197: ok 11125
197: ok 11126
197: ok 11127
197: ok 11128
197: ok 11129
197: ok 11130
197: ok 11131
197: ok 11132
197: ok 11133
197: ok 11134
197: ok 11135
197: ok 11136
197: ok 11137
197: ok 11138
197: ok 11139
197: ok 11140
197: ok 11141
197: ok 11142
197: ok 11143
197: ok 11144
197: ok 11145
197: ok 11146
197: ok 11147
197: ok 11148
197: ok 11149
197: ok 11150
197: ok 11151
197: ok 11152
197: ok 11153
197: ok 11154
197: ok 11155
197: ok 11156
197: ok 11157
197: ok 11158
197: ok 11159
197: ok 11160
197: ok 11161
197: ok 11162
197: ok 11163
197: ok 11164
197: ok 11165
197: ok 11166
197: ok 11167
197: ok 11168
197: ok 11169
197: ok 11170
197: ok 11171
197: ok 11172
197: ok 11173
197: ok 11174
197: ok 11175
197: ok 11176
197: ok 11177
197: ok 11178
197: ok 11179
197: ok 11180
197: ok 11181
197: ok 11182
197: ok 11183
197: ok 11184
197: ok 11185
197: ok 11186
197: ok 11187
197: ok 11188
197: ok 11189
197: ok 11190
197: ok 11191
197: ok 11192
197: ok 11193
197: ok 11194
197: ok 11195
197: ok 11196
197: ok 11197
197: ok 11198
197: ok 11199
197: ok 11200
197: ok 11201
197: ok 11202
197: ok 11203
197: ok 11204
197: ok 11205
197: ok 11206
197: ok 11207
197: ok 11208
197: ok 11209
197: ok 11210
197: ok 11211
197: ok 11212
197: ok 11213
197: ok 11214
197: ok 11215
197: ok 11216
197: ok 11217
197: ok 11218
197: ok 11219
197: ok 11220
197: ok 11221
197: ok 11222
197: ok 11223
197: ok 11224
197: ok 11225
197: ok 11226
197: ok 11227
197: ok 11228
197: ok 11229
197: ok 11230
197: ok 11231
197: ok 11232
197: ok 11233
197: ok 11234
197: ok 11235
197: ok 11236
197: ok 11237
197: ok 11238
197: ok 11239
197: ok 11240
197: ok 11241
197: ok 11242
197: ok 11243
197: ok 11244
197: ok 11245
197: ok 11246
197: ok 11247
197: ok 11248
197: ok 11249
197: ok 11250
197: ok 11251
197: ok 11252
197: ok 11253
197: ok 11254
197: ok 11255
197: ok 11256
197: ok 11257
197: ok 11258
197: ok 11259
197: ok 11260
197: ok 11261
197: ok 11262
197: ok 11263
197: ok 11264
197: ok 11265
197: ok 11266
197: ok 11267
197: ok 11268
197: ok 11269
197: ok 11270
197: ok 11271
197: ok 11272
197: ok 11273
197: ok 11274
197: ok 11275
197: ok 11276
197: ok 11277
197: ok 11278
197: ok 11279
197: ok 11280
197: ok 11281
197: ok 11282
197: ok 11283
197: ok 11284
197: ok 11285
197: ok 11286
197: ok 11287
197: ok 11288
197: ok 11289
197: ok 11290
197: ok 11291
197: ok 11292
197: ok 11293
197: ok 11294
197: ok 11295
197: ok 11296
197: ok 11297
197: ok 11298
197: ok 11299
197: ok 11300
197: ok 11301
197: ok 11302
197: ok 11303
197: ok 11304
197: ok 11305
197: ok 11306
197: ok 11307
197: ok 11308
197: ok 11309
197: ok 11310
197: ok 11311
197: ok 11312
197: ok 11313
197: ok 11314
197: ok 11315
197: ok 11316
197: ok 11317
197: ok 11318
197: ok 11319
197: ok 11320
197: ok 11321
197: ok 11322
197: ok 11323
197: ok 11324
197: ok 11325
197: ok 11326
197: ok 11327
197: ok 11328
197: ok 11329
197: ok 11330
197: ok 11331
197: ok 11332
197: ok 11333
197: ok 11334
197: ok 11335
197: ok 11336
197: ok 11337
197: ok 11338
197: ok 11339
197: ok 11340
197: ok 11341
197: ok 11342
197: ok 11343
197: ok 11344
197: ok 11345
197: ok 11346
197: ok 11347
197: ok 11348
197: ok 11349
197: ok 11350
197: ok 11351
197: ok 11352
197: ok 11353
197: ok 11354
197: ok 11355
197: ok 11356
197: ok 11357
197: ok 11358
197: ok 11359
197: ok 11360
197: ok 11361
197: ok 11362
197: ok 11363
197: ok 11364
197: ok 11365
197: ok 11366
197: ok 11367
197: ok 11368
197: ok 11369
197: ok 11370
197: ok 11371
197: ok 11372
197: ok 11373
197: ok 11374
197: ok 11375
197: ok 11376
197: ok 11377
197: ok 11378
197: ok 11379
197: ok 11380
197: ok 11381
197: ok 11382
197: ok 11383
197: ok 11384
197: ok 11385
197: ok 11386
197: ok 11387
197: ok 11388
197: ok 11389
197: ok 11390
197: ok 11391
197: ok 11392
197: ok 11393
197: ok 11394
197: ok 11395
197: ok 11396
197: ok 11397
197: ok 11398
197: ok 11399
197: ok 11400
197: ok 11401
197: ok 11402
197: ok 11403
197: ok 11404
197: ok 11405
197: ok 11406
197: ok 11407
197: ok 11408
197: ok 11409
197: ok 11410
197: ok 11411
197: ok 11412
197: ok 11413
197: ok 11414
197: ok 11415
197: ok 11416
197: ok 11417
197: ok 11418
197: ok 11419
197: ok 11420
197: ok 11421
197: ok 11422
197: ok 11423
197: ok 11424
197: ok 11425
197: ok 11426
197: ok 11427
197: ok 11428
197: ok 11429
197: ok 11430
197: ok 11431
197: ok 11432
197: ok 11433
197: ok 11434
197: ok 11435
197: ok 11436
197: ok 11437
197: ok 11438
197: ok 11439
197: ok 11440
197: ok 11441
197: ok 11442
197: ok 11443
197: ok 11444
197: ok 11445
197: ok 11446
197: ok 11447
197: ok 11448
197: ok 11449
197: ok 11450
197: ok 11451
197: ok 11452
197: ok 11453
197: ok 11454
197: ok 11455
197: ok 11456
197: ok 11457
197: ok 11458
197: ok 11459
197: ok 11460
197: ok 11461
197: ok 11462
197: ok 11463
197: ok 11464
197: ok 11465
197: ok 11466
197: ok 11467
197: ok 11468
197: ok 11469
197: ok 11470
197: ok 11471
197: ok 11472
197: ok 11473
197: ok 11474
197: ok 11475
197: ok 11476
197: ok 11477
197: ok 11478
197: ok 11479
197: ok 11480
197: ok 11481
197: ok 11482
197: ok 11483
197: ok 11484
197: ok 11485
197: ok 11486
197: ok 11487
197: ok 11488
197: ok 11489
197: ok 11490
197: ok 11491
197: ok 11492
197: ok 11493
197: ok 11494
197: ok 11495
197: ok 11496
197: ok 11497
197: ok 11498
197: ok 11499
197: ok 11500
197: ok 11501
197: ok 11502
197: ok 11503
197: ok 11504
197: ok 11505
197: ok 11506
197: ok 11507
197: ok 11508
197: ok 11509
197: ok 11510
197: ok 11511
197: ok 11512
197: ok 11513
197: ok 11514
197: ok 11515
197: ok 11516
197: ok 11517
197: ok 11518
197: ok 11519
197: ok 11520
197: ok 11521
197: ok 11522
197: ok 11523
197: ok 11524
197: ok 11525
197: ok 11526
197: ok 11527
197: ok 11528
197: ok 11529
197: ok 11530
197: ok 11531
197: ok 11532
197: ok 11533
197: ok 11534
197: ok 11535
197: ok 11536
197: ok 11537
197: ok 11538
197: ok 11539
197: ok 11540
197: ok 11541
197: ok 11542
197: ok 11543
197: ok 11544
197: ok 11545
197: ok 11546
197: ok 11547
197: ok 11548
197: ok 11549
197: ok 11550
197: ok 11551
197: ok 11552
197: ok 11553
197: ok 11554
197: ok 11555
197: ok 11556
197: ok 11557
197: ok 11558
197: ok 11559
197: ok 11560
197: ok 11561
197: ok 11562
197: ok 11563
197: ok 11564
197: ok 11565
197: ok 11566
197: ok 11567
197: ok 11568
197: ok 11569
197: ok 11570
197: ok 11571
197: ok 11572
197: ok 11573
197: ok 11574
197: ok 11575
197: ok 11576
197: ok 11577
197: ok 11578
197: ok 11579
197: ok 11580
197: ok 11581
197: ok 11582
197: ok 11583
197: ok 11584
197: ok 11585
197: ok 11586
197: ok 11587
197: ok 11588
197: ok 11589
197: ok 11590
197: ok 11591
197: ok 11592
197: ok 11593
197: ok 11594
197: ok 11595
197: ok 11596
197: ok 11597
197: ok 11598
197: ok 11599
197: ok 11600
197: ok 11601
197: ok 11602
197: ok 11603
197: ok 11604
197: ok 11605
197: ok 11606
197: ok 11607
197: ok 11608
197: ok 11609
197: ok 11610
197: ok 11611
197: ok 11612
197: ok 11613
197: ok 11614
197: ok 11615
197: ok 11616
197: ok 11617
197: ok 11618
197: ok 11619
197: ok 11620
197: ok 11621
197: ok 11622
197: ok 11623
197: ok 11624
197: ok 11625
197: ok 11626
197: ok 11627
197: ok 11628
197: ok 11629
197: ok 11630
197: ok 11631
197: ok 11632
197: ok 11633
197: ok 11634
197: ok 11635
197: ok 11636
197: ok 11637
197: ok 11638
197: ok 11639
197: ok 11640
197: ok 11641
197: ok 11642
197: ok 11643
197: ok 11644
197: ok 11645
197: ok 11646
197: ok 11647
197: ok 11648
197: ok 11649
197: ok 11650
197: ok 11651
197: ok 11652
197: ok 11653
197: ok 11654
197: ok 11655
197: ok 11656
197: ok 11657
197: ok 11658
197: ok 11659
197: ok 11660
197: ok 11661
197: ok 11662
197: ok 11663
197: ok 11664
197: ok 11665
197: ok 11666
197: ok 11667
197: ok 11668
197: ok 11669
197: ok 11670
197: ok 11671
197: ok 11672
197: ok 11673
197: ok 11674
197: ok 11675
197: ok 11676
197: ok 11677
197: ok 11678
197: ok 11679
197: ok 11680
197: ok 11681
197: ok 11682
197: ok 11683
197: ok 11684
197: ok 11685
197: ok 11686
197: ok 11687
197: ok 11688
197: ok 11689
197: ok 11690
197: ok 11691
197: ok 11692
197: ok 11693
197: ok 11694
197: ok 11695
197: ok 11696
197: ok 11697
197: ok 11698
197: ok 11699
197: ok 11700
197: ok 11701
197: ok 11702
197: ok 11703
197: ok 11704
197: ok 11705
197: ok 11706
197: ok 11707
197: ok 11708
197: ok 11709
197: ok 11710
197: ok 11711
197: ok 11712
197: ok 11713
197: ok 11714
197: ok 11715
197: ok 11716
197: ok 11717
197: ok 11718
197: ok 11719
197: ok 11720
197: ok 11721
197: ok 11722
197: ok 11723
197: ok 11724
197: ok 11725
197: ok 11726
197: ok 11727
197: ok 11728
197: ok 11729
197: ok 11730
197: ok 11731
197: ok 11732
197: ok 11733
197: ok 11734
197: ok 11735
197: ok 11736
197: ok 11737
197: ok 11738
197: ok 11739
197: ok 11740
197: ok 11741
197: ok 11742
197: ok 11743
197: ok 11744
197: ok 11745
197: ok 11746
197: ok 11747
197: ok 11748
197: ok 11749
197: ok 11750
197: ok 11751
197: ok 11752
197: ok 11753
197: ok 11754
197: ok 11755
197: ok 11756
197: ok 11757
197: ok 11758
197: ok 11759
197: ok 11760
197: ok 11761
197: ok 11762
197: ok 11763
197: ok 11764
197: ok 11765
197: ok 11766
197: ok 11767
197: ok 11768
197: ok 11769
197: ok 11770
197: ok 11771
197: ok 11772
197: ok 11773
197: ok 11774
197: ok 11775
197: ok 11776
197: ok 11777
197: ok 11778
197: ok 11779
197: ok 11780
197: ok 11781
197: ok 11782
197: ok 11783
197: ok 11784
197: ok 11785
197: ok 11786
197: ok 11787
197: ok 11788
197: ok 11789
197: ok 11790
197: ok 11791
197: ok 11792
197: ok 11793
197: ok 11794
197: ok 11795
197: ok 11796
197: ok 11797
197: ok 11798
197: ok 11799
197: ok 11800
197: ok 11801
197: ok 11802
197: ok 11803
197: ok 11804
197: ok 11805
197: ok 11806
197: ok 11807
197: ok 11808
197: ok 11809
197: ok 11810
197: ok 11811
197: ok 11812
197: ok 11813
197: ok 11814
197: ok 11815
197: ok 11816
197: ok 11817
197: ok 11818
197: ok 11819
197: ok 11820
197: ok 11821
197: ok 11822
197: ok 11823
197: ok 11824
197: ok 11825
197: ok 11826
197: ok 11827
197: ok 11828
197: ok 11829
197: ok 11830
197: ok 11831
197: ok 11832
197: ok 11833
197: ok 11834
197: ok 11835
197: ok 11836
197: ok 11837
197: ok 11838
197: ok 11839
197: ok 11840
197: ok 11841
197: ok 11842
197: ok 11843
197: ok 11844
197: ok 11845
197: ok 11846
197: ok 11847
197: ok 11848
197: ok 11849
197: ok 11850
197: ok 11851
197: ok 11852
197: ok 11853
197: ok 11854
197: ok 11855
197: ok 11856
197: ok 11857
197: ok 11858
197: ok 11859
197: ok 11860
197: ok 11861
197: ok 11862
197: ok 11863
197: ok 11864
197: ok 11865
197: ok 11866
197: ok 11867
197: ok 11868
197: ok 11869
197: ok 11870
197: ok 11871
197: ok 11872
197: ok 11873
197: ok 11874
197: ok 11875
197: ok 11876
197: ok 11877
197: ok 11878
197: ok 11879
197: ok 11880
197: ok 11881
197: ok 11882
197: ok 11883
197: ok 11884
197: ok 11885
197: ok 11886
197: ok 11887
197: ok 11888
197: ok 11889
197: ok 11890
197: ok 11891
197: ok 11892
197: ok 11893
197: ok 11894
197: ok 11895
197: ok 11896
197: ok 11897
197: ok 11898
197: ok 11899
197: ok 11900
197: ok 11901
197: ok 11902
197: ok 11903
197: ok 11904
197: ok 11905
197: ok 11906
197: ok 11907
197: ok 11908
197: ok 11909
197: ok 11910
197: ok 11911
197: ok 11912
197: ok 11913
197: ok 11914
197: ok 11915
197: ok 11916
197: ok 11917
197: ok 11918
197: ok 11919
197: ok 11920
197: ok 11921
197: ok 11922
197: ok 11923
197: ok 11924
197: ok 11925
197: ok 11926
197: ok 11927
197: ok 11928
197: ok 11929
197: ok 11930
197: ok 11931
197: ok 11932
197: ok 11933
197: ok 11934
197: ok 11935
197: ok 11936
197: ok 11937
197: ok 11938
197: ok 11939
197: ok 11940
197: ok 11941
197: ok 11942
197: ok 11943
197: ok 11944
197: ok 11945
197: ok 11946
197: ok 11947
197: ok 11948
197: ok 11949
197: ok 11950
197: ok 11951
197: ok 11952
197: ok 11953
197: ok 11954
197: ok 11955
197: ok 11956
197: ok 11957
197: ok 11958
197: ok 11959
197: ok 11960
197: ok 11961
197: ok 11962
197: ok 11963
197: ok 11964
197: ok 11965
197: ok 11966
197: ok 11967
197: ok 11968
197: ok 11969
197: ok 11970
197: ok 11971
197: ok 11972
197: ok 11973
197: ok 11974
197: ok 11975
197: ok 11976
197: ok 11977
197: ok 11978
197: ok 11979
197: ok 11980
197: ok 11981
197: ok 11982
197: ok 11983
197: ok 11984
197: ok 11985
197: ok 11986
197: ok 11987
197: ok 11988
197: ok 11989
197: ok 11990
197: ok 11991
197: ok 11992
197: ok 11993
197: ok 11994
197: ok 11995
197: ok 11996
197: ok 11997
197: ok 11998
197: ok 11999
197: ok 12000
197: ok 12001
197: ok 12002
197: ok 12003
197: ok 12004
197: ok 12005
197: ok 12006
197: ok 12007
197: ok 12008
197: ok 12009
197: ok 12010
197: ok 12011
197: ok 12012
197: ok 12013
197: ok 12014
197: ok 12015
197: ok 12016
197: ok 12017
197: ok 12018
197: ok 12019
197: ok 12020
197: ok 12021
197: ok 12022
197: ok 12023
197: ok 12024
197: ok 12025
197: ok 12026
197: ok 12027
197: ok 12028
197: ok 12029
197: ok 12030
197: ok 12031
197: ok 12032
197: ok 12033
197: ok 12034
197: ok 12035
197: ok 12036
197: ok 12037
197: ok 12038
197: ok 12039
197: ok 12040
197: ok 12041
197: ok 12042
197: ok 12043
197: ok 12044
197: ok 12045
197: ok 12046
197: ok 12047
197: ok 12048
197: ok 12049
197: ok 12050
197: ok 12051
197: ok 12052
197: ok 12053
197: ok 12054
197: ok 12055
197: ok 12056
197: ok 12057
197: ok 12058
197: ok 12059
197: ok 12060
197: ok 12061
197: ok 12062
197: ok 12063
197: ok 12064
197: ok 12065
197: ok 12066
197: ok 12067
197: ok 12068
197: ok 12069
197: ok 12070
197: ok 12071
197: ok 12072
197: ok 12073
197: ok 12074
197: ok 12075
197: ok 12076
197: ok 12077
197: ok 12078
197: ok 12079
197: ok 12080
197: ok 12081
197: ok 12082
197: ok 12083
197: ok 12084
197: ok 12085
197: ok 12086
197: ok 12087
197: ok 12088
197: ok 12089
197: ok 12090
197: ok 12091
197: ok 12092
197: ok 12093
197: ok 12094
197: ok 12095
197: ok 12096
197: ok 12097
197: ok 12098
197: ok 12099
197: ok 12100
197: ok 12101
197: ok 12102
197: ok 12103
197: ok 12104
197: ok 12105
197: ok 12106
197: ok 12107
197: ok 12108
197: ok 12109
197: ok 12110
197: ok 12111
197: ok 12112
197: ok 12113
197: ok 12114
197: ok 12115
197: ok 12116
197: ok 12117
197: ok 12118
197: ok 12119
197: ok 12120
197: ok 12121
197: ok 12122
197: ok 12123
197: ok 12124
197: ok 12125
197: ok 12126
197: ok 12127
197: ok 12128
197: ok 12129
197: ok 12130
197: ok 12131
197: ok 12132
197: ok 12133
197: ok 12134
197: ok 12135
197: ok 12136
197: ok 12137
197: ok 12138
197: ok 12139
197: ok 12140
197: ok 12141
197: ok 12142
197: ok 12143
197: ok 12144
197: ok 12145
197: ok 12146
197: ok 12147
197: ok 12148
197: ok 12149
197: ok 12150
197: ok 12151
197: ok 12152
197: ok 12153
197: ok 12154
197: ok 12155
197: ok 12156
197: ok 12157
197: ok 12158
197: ok 12159
197: ok 12160
197: ok 12161
197: ok 12162
197: ok 12163
197: ok 12164
197: ok 12165
197: ok 12166
197: ok 12167
197: ok 12168
197: ok 12169
197: ok 12170
197: ok 12171
197: ok 12172
197: ok 12173
197: ok 12174
197: ok 12175
197: ok 12176
197: ok 12177
197: ok 12178
197: ok 12179
197: ok 12180
197: ok 12181
197: ok 12182
197: ok 12183
197: ok 12184
197: ok 12185
197: ok 12186
197: ok 12187
197: ok 12188
197: ok 12189
197: ok 12190
197: ok 12191
197: ok 12192
197: ok 12193
197: ok 12194
197: ok 12195
197: ok 12196
197: ok 12197
197: ok 12198
197: ok 12199
197: ok 12200
197: ok 12201
197: ok 12202
197: ok 12203
197: ok 12204
197: ok 12205
197: ok 12206
197: ok 12207
197: ok 12208
197: ok 12209
197: ok 12210
197: ok 12211
197: ok 12212
197: ok 12213
197: ok 12214
197: ok 12215
197: ok 12216
197: ok 12217
197: ok 12218
197: ok 12219
197: ok 12220
197: ok 12221
197: ok 12222
197: ok 12223
197: ok 12224
197: ok 12225
197: ok 12226
197: ok 12227
197: ok 12228
197: ok 12229
197: ok 12230
197: ok 12231
197: ok 12232
197: ok 12233
197: ok 12234
197: ok 12235
197: ok 12236
197: ok 12237
197: ok 12238
197: ok 12239
197: ok 12240
197: ok 12241
197: ok 12242
197: ok 12243
197: ok 12244
197: ok 12245
197: ok 12246
197: ok 12247
197: ok 12248
197: ok 12249
197: ok 12250
197: ok 12251
197: ok 12252
197: ok 12253
197: ok 12254
197: ok 12255
197: ok 12256
197: ok 12257
197: ok 12258
197: ok 12259
197: ok 12260
197: ok 12261
197: ok 12262
197: ok 12263
197: ok 12264
197: ok 12265
197: ok 12266
197: ok 12267
197: ok 12268
197: ok 12269
197: ok 12270
197: ok 12271
197: ok 12272
197: ok 12273
197: ok 12274
197: ok 12275
197: ok 12276
197: ok 12277
197: ok 12278
197: ok 12279
197: ok 12280
197: ok 12281
197: ok 12282
197: ok 12283
197: ok 12284
197: ok 12285
197: ok 12286
197: ok 12287
197: ok 12288
197: ok 12289
197: ok 12290
197: ok 12291
197: ok 12292
197: ok 12293
197: ok 12294
197: ok 12295
197: ok 12296
197: ok 12297
197: ok 12298
197: ok 12299
197: ok 12300
197: ok 12301
197: ok 12302
197: ok 12303
197: ok 12304
197: ok 12305
197: ok 12306
197: ok 12307
197: ok 12308
197: ok 12309
197: ok 12310
197: ok 12311
197: ok 12312
197: ok 12313
197: ok 12314
197: ok 12315
197: ok 12316
197: ok 12317
197: ok 12318
197: ok 12319
197: ok 12320
197: ok 12321
197: ok 12322
197: ok 12323
197: ok 12324
197: ok 12325
197: ok 12326
197: ok 12327
197: ok 12328
197: ok 12329
197: ok 12330
197: ok 12331
197: ok 12332
197: ok 12333
197: ok 12334
197: ok 12335
197: ok 12336
197: ok 12337
197: ok 12338
197: ok 12339
197: ok 12340
197: ok 12341
197: ok 12342
197: ok 12343
197: ok 12344
197: ok 12345
197: ok 12346
197: ok 12347
197: ok 12348
197: ok 12349
197: ok 12350
197: ok 12351
197: ok 12352
197: ok 12353
197: ok 12354
197: ok 12355
197: ok 12356
197: ok 12357
197: ok 12358
197: ok 12359
197: ok 12360
197: ok 12361
197: ok 12362
197: ok 12363
197: ok 12364
197: ok 12365
197: ok 12366
197: ok 12367
197: ok 12368
197: ok 12369
197: ok 12370
197: ok 12371
197: ok 12372
197: ok 12373
197: ok 12374
197: ok 12375
197: ok 12376
197: ok 12377
197: ok 12378
197: ok 12379
197: ok 12380
197: ok 12381
197: ok 12382
197: ok 12383
197: ok 12384
197: ok 12385
197: ok 12386
197: ok 12387
197: ok 12388
197: ok 12389
197: ok 12390
197: ok 12391
197: ok 12392
197: ok 12393
197: ok 12394
197: ok 12395
197: ok 12396
197: ok 12397
197: ok 12398
197: ok 12399
197: ok 12400
197: ok 12401
197: ok 12402
197: ok 12403
197: ok 12404
197: ok 12405
197: ok 12406
197: ok 12407
197: ok 12408
197: ok 12409
197: ok 12410
197: ok 12411
197: ok 12412
197: ok 12413
197: ok 12414
197: ok 12415
197: ok 12416
197: ok 12417
197: ok 12418
197: ok 12419
197: ok 12420
197: ok 12421
197: ok 12422
197: ok 12423
197: ok 12424
197: ok 12425
197: ok 12426
197: ok 12427
197: ok 12428
197: ok 12429
197: ok 12430
197: ok 12431
197: ok 12432
197: ok 12433
197: ok 12434
197: ok 12435
197: ok 12436
197: ok 12437
197: ok 12438
197: ok 12439
197: ok 12440
197: ok 12441
197: ok 12442
197: ok 12443
197: ok 12444
197: ok 12445
197: ok 12446
197: ok 12447
197: ok 12448
197: ok 12449
197: ok 12450
197: ok 12451
197: ok 12452
197: ok 12453
197: ok 12454
197: ok 12455
197: ok 12456
197: ok 12457
197: ok 12458
197: ok 12459
197: ok 12460
197: ok 12461
197: ok 12462
197: ok 12463
197: ok 12464
197: ok 12465
197: ok 12466
197: ok 12467
197: ok 12468
197: ok 12469
197: ok 12470
197: ok 12471
197: ok 12472
197: ok 12473
197: ok 12474
197: ok 12475
197: ok 12476
197: ok 12477
197: ok 12478
197: ok 12479
197: ok 12480
197: ok 12481
197: ok 12482
197: ok 12483
197: ok 12484
197: ok 12485
197: ok 12486
197: ok 12487
197: ok 12488
197: ok 12489
197: ok 12490
197: ok 12491
197: ok 12492
197: ok 12493
197: ok 12494
197: ok 12495
197: ok 12496
197: ok 12497
197: ok 12498
197: ok 12499
197: ok 12500
197: ok 12501
197: ok 12502
197: ok 12503
197: ok 12504
197: ok 12505
197: ok 12506
197: ok 12507
197: ok 12508
197: ok 12509
197: ok 12510
197: ok 12511
197: ok 12512
197: ok 12513
197: ok 12514
197: ok 12515
197: ok 12516
197: ok 12517
197: ok 12518
197: ok 12519
197: ok 12520
197: ok 12521
197: ok 12522
197: ok 12523
197: ok 12524
197: ok 12525
197: ok 12526
197: ok 12527
197: ok 12528
197: ok 12529
197: ok 12530
197: ok 12531
197: ok 12532
197: ok 12533
197: ok 12534
197: ok 12535
197: ok 12536
197: ok 12537
197: ok 12538
197: ok 12539
197: ok 12540
197: ok 12541
197: ok 12542
197: ok 12543
197: ok 12544
197: ok 12545
197: ok 12546
197: ok 12547
197: ok 12548
197: ok 12549
197: ok 12550
197: ok 12551
197: ok 12552
197: ok 12553
197: ok 12554
197: ok 12555
197: ok 12556
197: ok 12557
197: ok 12558
197: ok 12559
197: ok 12560
197: ok 12561
197: ok 12562
197: ok 12563
197: ok 12564
197: ok 12565
197: ok 12566
197: ok 12567
197: ok 12568
197: ok 12569
197: ok 12570
197: ok 12571
197: ok 12572
197: ok 12573
197: ok 12574
197: ok 12575
197: ok 12576
197: ok 12577
197: ok 12578
197: ok 12579
197: ok 12580
197: ok 12581
197: ok 12582
197: ok 12583
197: ok 12584
197: ok 12585
197: ok 12586
197: ok 12587
197: ok 12588
197: ok 12589
197: ok 12590
197: ok 12591
197: ok 12592
197: ok 12593
197: ok 12594
197: ok 12595
197: ok 12596
197: ok 12597
197: ok 12598
197: ok 12599
197: ok 12600
197: ok 12601
197: ok 12602
197: ok 12603
197: ok 12604
197: ok 12605
197: ok 12606
197: ok 12607
197: ok 12608
197: ok 12609
197: ok 12610
197: ok 12611
197: ok 12612
197: ok 12613
197: ok 12614
197: ok 12615
197: ok 12616
197: ok 12617
197: ok 12618
197: ok 12619
197: ok 12620
197: ok 12621
197: ok 12622
197: ok 12623
197: ok 12624
197: ok 12625
197: ok 12626
197: ok 12627
197: ok 12628
197: ok 12629
197: ok 12630
197: ok 12631
197: ok 12632
197: ok 12633
197: ok 12634
197: ok 12635
197: ok 12636
197: ok 12637
197: ok 12638
197: ok 12639
197: ok 12640
197: ok 12641
197: ok 12642
197: ok 12643
197: ok 12644
197: ok 12645
197: ok 12646
197: ok 12647
197: ok 12648
197: ok 12649
197: ok 12650
197: ok 12651
197: ok 12652
197: ok 12653
197: ok 12654
197: ok 12655
197: ok 12656
197: ok 12657
197: ok 12658
197: ok 12659
197: ok 12660
197: ok 12661
197: ok 12662
197: ok 12663
197: ok 12664
197: ok 12665
197: ok 12666
197: ok 12667
197: ok 12668
197: ok 12669
197: ok 12670
197: ok 12671
197: ok 12672
197: ok 12673
197: ok 12674
197: ok 12675
197: ok 12676
197: ok 12677
197: ok 12678
197: ok 12679
197: ok 12680
197: ok 12681
197: ok 12682
197: ok 12683
197: ok 12684
197: ok 12685
197: ok 12686
197: ok 12687
197: ok 12688
197: ok 12689
197: ok 12690
197: ok 12691
197: ok 12692
197: ok 12693
197: ok 12694
197: ok 12695
197: ok 12696
197: ok 12697
197: ok 12698
197: ok 12699
197: ok 12700
197: ok 12701
197: ok 12702
197: ok 12703
197: ok 12704
197: ok 12705
197: ok 12706
197: ok 12707
197: ok 12708
197: ok 12709
197: ok 12710
197: ok 12711
197: ok 12712
197: ok 12713
197: ok 12714
197: ok 12715
197: ok 12716
197: ok 12717
197: ok 12718
197: ok 12719
197: ok 12720
197: ok 12721
197: ok 12722
197: ok 12723
197: ok 12724
197: ok 12725
197: ok 12726
197: ok 12727
197: ok 12728
197: ok 12729
197: ok 12730
197: ok 12731
197: ok 12732
197: ok 12733
197: ok 12734
197: ok 12735
197: ok 12736
197: ok 12737
197: ok 12738
197: ok 12739
197: ok 12740
197: ok 12741
197: ok 12742
197: ok 12743
197: ok 12744
197: ok 12745
197: ok 12746
197: ok 12747
197: ok 12748
197: ok 12749
197: ok 12750
197: ok 12751
197: ok 12752
197: ok 12753
197: ok 12754
197: ok 12755
197: ok 12756
197: ok 12757
197: ok 12758
197: ok 12759
197: ok 12760
197: ok 12761
197: ok 12762
197: ok 12763
197: ok 12764
197: ok 12765
197: ok 12766
197: ok 12767
197: ok 12768
197: ok 12769
197: ok 12770
197: ok 12771
197: ok 12772
197: ok 12773
197: ok 12774
197: ok 12775
197: ok 12776
197: ok 12777
197: ok 12778
197: ok 12779
197: ok 12780
197: ok 12781
197: ok 12782
197: ok 12783
197: ok 12784
197: ok 12785
197: ok 12786
197: ok 12787
197: ok 12788
197: ok 12789
197: ok 12790
197: ok 12791
197: ok 12792
197: ok 12793
197: ok 12794
197: ok 12795
197: ok 12796
197: ok 12797
197: ok 12798
197: ok 12799
197: ok 12800
197: ok 12801
197: ok 12802
197: ok 12803
197: ok 12804
197: ok 12805
197: ok 12806
197: ok 12807
197: ok 12808
197: ok 12809
197: ok 12810
197: ok 12811
197: ok 12812
197: ok 12813
197: ok 12814
197: ok 12815
197: ok 12816
197: ok 12817
197: ok 12818
197: ok 12819
197: ok 12820
197: ok 12821
197: ok 12822
197: ok 12823
197: ok 12824
197: ok 12825
197: ok 12826
197: ok 12827
197: ok 12828
197: ok 12829
197: ok 12830
197: ok 12831
197: ok 12832
197: ok 12833
197: ok 12834
197: ok 12835
197: ok 12836
197: ok 12837
197: ok 12838
197: ok 12839
197: ok 12840
197: ok 12841
197: ok 12842
197: ok 12843
197: ok 12844
197: ok 12845
197: ok 12846
197: ok 12847
197: ok 12848
197: ok 12849
197: ok 12850
197: ok 12851
197: ok 12852
197: ok 12853
197: ok 12854
197: ok 12855
197: ok 12856
197: ok 12857
197: ok 12858
197: ok 12859
197: ok 12860
197: ok 12861
197: ok 12862
197: ok 12863
197: ok 12864
197: ok 12865
197: ok 12866
197: ok 12867
197: ok 12868
197: ok 12869
197: ok 12870
197: ok 12871
197: ok 12872
197: ok 12873
197: ok 12874
197: ok 12875
197: ok 12876
197: ok 12877
197: ok 12878
197: ok 12879
197: ok 12880
197: ok 12881
197: ok 12882
197: ok 12883
197: ok 12884
197: ok 12885
197: ok 12886
197: ok 12887
197: ok 12888
197: ok 12889
197: ok 12890
197: ok 12891
197: ok 12892
197: ok 12893
197: ok 12894
197: ok 12895
197: ok 12896
197: ok 12897
197: ok 12898
197: ok 12899
197: ok 12900
197: ok 12901
197: ok 12902
197: ok 12903
197: ok 12904
197: ok 12905
197: ok 12906
197: ok 12907
197: ok 12908
197: ok 12909
197: ok 12910
197: ok 12911
197: ok 12912
197: ok 12913
197: ok 12914
197: ok 12915
197: ok 12916
197: ok 12917
197: ok 12918
197: ok 12919
197: ok 12920
197: ok 12921
197: ok 12922
197: ok 12923
197: ok 12924
197: ok 12925
197: ok 12926
197: ok 12927
197: ok 12928
197: ok 12929
197: ok 12930
197: ok 12931
197: ok 12932
197: ok 12933
197: ok 12934
197: ok 12935
197: ok 12936
197: ok 12937
197: ok 12938
197: ok 12939
197: ok 12940
197: ok 12941
197: ok 12942
197: ok 12943
197: ok 12944
197: ok 12945
197: ok 12946
197: ok 12947
197: ok 12948
197: ok 12949
197: ok 12950
197: ok 12951
197: ok 12952
197: ok 12953
197: ok 12954
197: ok 12955
197: ok 12956
197: ok 12957
197: ok 12958
197: ok 12959
197: ok 12960
197: ok 12961
197: ok 12962
197: ok 12963
197: ok 12964
197: ok 12965
197: ok 12966
197: ok 12967
197: ok 12968
197: ok 12969
197: ok 12970
197: ok 12971
197: ok 12972
197: ok 12973
197: ok 12974
197: ok 12975
197: ok 12976
197: ok 12977
197: ok 12978
197: ok 12979
197: ok 12980
197: ok 12981
197: ok 12982
197: ok 12983
197: ok 12984
197: ok 12985
197: ok 12986
197: ok 12987
197: ok 12988
197: ok 12989
197: ok 12990
197: ok 12991
197: ok 12992
197: ok 12993
197: ok 12994
197: ok 12995
197: ok 12996
197: ok 12997
197: ok 12998
197: ok 12999
197: ok 13000
197: ok 13001
197: ok 13002
197: ok 13003
197: ok 13004
197: ok 13005
197: ok 13006
197: ok 13007
197: ok 13008
197: ok 13009
197: ok 13010
197: ok 13011
197: ok 13012
197: ok 13013
197: ok 13014
197: ok 13015
197: ok 13016
197: ok 13017
197: ok 13018
197: ok 13019
197: ok 13020
197: ok 13021
197: ok 13022
197: ok 13023
197: ok 13024
197: ok 13025
197: ok 13026
197: ok 13027
197: ok 13028
197: ok 13029
197: ok 13030
197: ok 13031
197: ok 13032
197: ok 13033
197: ok 13034
197: ok 13035
197: ok 13036
197: ok 13037
197: ok 13038
197: ok 13039
197: ok 13040
197: ok 13041
197: ok 13042
197: ok 13043
197: ok 13044
197: ok 13045
197: ok 13046
197: ok 13047
197: ok 13048
197: ok 13049
197: ok 13050
197: ok 13051
197: ok 13052
197: ok 13053
197: ok 13054
197: ok 13055
197: ok 13056
197: ok 13057
197: ok 13058
197: ok 13059
197: ok 13060
197: ok 13061
197: ok 13062
197: ok 13063
197: ok 13064
197: ok 13065
197: ok 13066
197: ok 13067
197: ok 13068
197: ok 13069
197: ok 13070
197: ok 13071
197: ok 13072
197: ok 13073
197: ok 13074
197: ok 13075
197: ok 13076
197: ok 13077
197: ok 13078
197: ok 13079
197: ok 13080
197: ok 13081
197: ok 13082
197: ok 13083
197: ok 13084
197: ok 13085
197: ok 13086
197: ok 13087
197: ok 13088
197: ok 13089
197: ok 13090
197: ok 13091
197: ok 13092
197: ok 13093
197: ok 13094
197: ok 13095
197: ok 13096
197: ok 13097
197: ok 13098
197: ok 13099
197: ok 13100
197: ok 13101
197: ok 13102
197: ok 13103
197: ok 13104
197: ok 13105
197: ok 13106
197: ok 13107
197: ok 13108
197: ok 13109
197: ok 13110
197: ok 13111
197: ok 13112
197: ok 13113
197: ok 13114
197: ok 13115
197: ok 13116
197: ok 13117
197: ok 13118
197: ok 13119
197: ok 13120
197: ok 13121
197: ok 13122
197: ok 13123
197: ok 13124
197: ok 13125
197: ok 13126
197: ok 13127
197: ok 13128
197: ok 13129
197: ok 13130
197: ok 13131
197: ok 13132
197: ok 13133
197: ok 13134
197: ok 13135
197: ok 13136
197: ok 13137
197: ok 13138
197: ok 13139
197: ok 13140
197: ok 13141
197: ok 13142
197: ok 13143
197: ok 13144
197: ok 13145
197: ok 13146
197: ok 13147
197: ok 13148
197: ok 13149
197: ok 13150
197: ok 13151
197: ok 13152
197: ok 13153
197: ok 13154
197: ok 13155
197: ok 13156
197: ok 13157
197: ok 13158
197: ok 13159
197: ok 13160
197: ok 13161
197: ok 13162
197: ok 13163
197: ok 13164
197: ok 13165
197: ok 13166
197: ok 13167
197: ok 13168
197: ok 13169
197: ok 13170
197: ok 13171
197: ok 13172
197: ok 13173
197: ok 13174
197: ok 13175
197: ok 13176
197: ok 13177
197: ok 13178
197: ok 13179
197: ok 13180
197: ok 13181
197: ok 13182
197: ok 13183
197: ok 13184
197: ok 13185
197: ok 13186
197: ok 13187
197: ok 13188
197: ok 13189
197: ok 13190
197: ok 13191
197: ok 13192
197: ok 13193
197: ok 13194
197: ok 13195
197: ok 13196
197: ok 13197
197: ok 13198
197: ok 13199
197: ok 13200
197: ok 13201
197: ok 13202
197: ok 13203
197: ok 13204
197: ok 13205
197: ok 13206
197: ok 13207
197: ok 13208
197: ok 13209
197: ok 13210
197: ok 13211
197: ok 13212
197: ok 13213
197: ok 13214
197: ok 13215
197: ok 13216
197: ok 13217
197: ok 13218
197: ok 13219
197: ok 13220
197: ok 13221
197: ok 13222
197: ok 13223
197: ok 13224
197: ok 13225
197: ok 13226
197: ok 13227
197: ok 13228
197: ok 13229
197: ok 13230
197: ok 13231
197: ok 13232
197: ok 13233
197: ok 13234
197: ok 13235
197: ok 13236
197: ok 13237
197: ok 13238
197: ok 13239
197: ok 13240
197: ok 13241
197: ok 13242
197: ok 13243
197: ok 13244
197: ok 13245
197: ok 13246
197: ok 13247
197: ok 13248
197: ok 13249
197: ok 13250
197: ok 13251
197: ok 13252
197: ok 13253
197: ok 13254
197: ok 13255
197: ok 13256
197: ok 13257
197: ok 13258
197: ok 13259
197: ok 13260
197: ok 13261
197: ok 13262
197: ok 13263
197: ok 13264
197: ok 13265
197: ok 13266
197: ok 13267
197: ok 13268
197: ok 13269
197: ok 13270
197: ok 13271
197: ok 13272
197: ok 13273
197: ok 13274
197: ok 13275
197: ok 13276
197: ok 13277
197: ok 13278
197: ok 13279
197: ok 13280
197: ok 13281
197: ok 13282
197: ok 13283
197: ok 13284
197: ok 13285
197: ok 13286
197: ok 13287
197: ok 13288
197: ok 13289
197: ok 13290
197: ok 13291
197: ok 13292
197: ok 13293
197: ok 13294
197: ok 13295
197: ok 13296
197: ok 13297
197: ok 13298
197: ok 13299
197: ok 13300
197: ok 13301
197: ok 13302
197: ok 13303
197: ok 13304
197: ok 13305
197: ok 13306
197: ok 13307
197: ok 13308
197: ok 13309
197: ok 13310
197: ok 13311
197: ok 13312
197: ok 13313
197: ok 13314
197: ok 13315
197: ok 13316
197: ok 13317
197: ok 13318
197: ok 13319
197: ok 13320
197: ok 13321
197: ok 13322
197: ok 13323
197: ok 13324
197: ok 13325
197: ok 13326
197: ok 13327
197: ok 13328
197: ok 13329
197: ok 13330
197: ok 13331
197: ok 13332
197: ok 13333
197: ok 13334
197: ok 13335
197: ok 13336
197: ok 13337
197: ok 13338
197: ok 13339
197: ok 13340
197: ok 13341
197: ok 13342
197: ok 13343
197: ok 13344
197: ok 13345
197: ok 13346
197: ok 13347
197: ok 13348
197: ok 13349
197: ok 13350
197: ok 13351
197: ok 13352
197: ok 13353
197: ok 13354
197: ok 13355
197: ok 13356
197: ok 13357
197: ok 13358
197: ok 13359
197: ok 13360
197: ok 13361
197: ok 13362
197: ok 13363
197: ok 13364
197: ok 13365
197: ok 13366
197: ok 13367
197: ok 13368
197: ok 13369
197: ok 13370
197: ok 13371
197: ok 13372
197: ok 13373
197: ok 13374
197: ok 13375
197: ok 13376
197: ok 13377
197: ok 13378
197: ok 13379
197: ok 13380
197: ok 13381
197: ok 13382
197: ok 13383
197: ok 13384
197: ok 13385
197: ok 13386
197: ok 13387
197: ok 13388
197: ok 13389
197: ok 13390
197: ok 13391
197: ok 13392
197: ok 13393
197: ok 13394
197: ok 13395
197: ok 13396
197: ok 13397
197: ok 13398
197: ok 13399
197: ok 13400
197: ok 13401
197: ok 13402
197: ok 13403
197: ok 13404
197: ok 13405
197: ok 13406
197: ok 13407
197: ok 13408
197: ok 13409
197: ok 13410
197: ok 13411
197: ok 13412
197: ok 13413
197: ok 13414
197: ok 13415
197: ok 13416
197: ok 13417
197: ok 13418
197: ok 13419
197: ok 13420
197: ok 13421
197: ok 13422
197: ok 13423
197: ok 13424
197: ok 13425
197: ok 13426
197: ok 13427
197: ok 13428
197: ok 13429
197: ok 13430
197: ok 13431
197: ok 13432
197: ok 13433
197: ok 13434
197: ok 13435
197: ok 13436
197: ok 13437
197: ok 13438
197: ok 13439
197: ok 13440
197: ok 13441
197: ok 13442
197: ok 13443
197: ok 13444
197: ok 13445
197: ok 13446
197: ok 13447
197: ok 13448
197: ok 13449
197: ok 13450
197: ok 13451
197: ok 13452
197: ok 13453
197: ok 13454
197: ok 13455
197: ok 13456
197: ok 13457
197: ok 13458
197: ok 13459
197: ok 13460
197: ok 13461
197: ok 13462
197: ok 13463
197: ok 13464
197: ok 13465
197: ok 13466
197: ok 13467
197: ok 13468
197: ok 13469
197: ok 13470
197: ok 13471
197: ok 13472
197: ok 13473
197: ok 13474
197: ok 13475
197: ok 13476
197: ok 13477
197: ok 13478
197: ok 13479
197: ok 13480
197: ok 13481
197: ok 13482
197: ok 13483
197: ok 13484
197: ok 13485
197: ok 13486
197: ok 13487
197: ok 13488
197: ok 13489
197: ok 13490
197: ok 13491
197: ok 13492
197: ok 13493
197: ok 13494
197: ok 13495
197: ok 13496
197: ok 13497
197: ok 13498
197: ok 13499
197: ok 13500
197: ok 13501
197: ok 13502
197: ok 13503
197: ok 13504
197: ok 13505
197: ok 13506
197: ok 13507
197: ok 13508
197: ok 13509
197: ok 13510
197: ok 13511
197: ok 13512
197: ok 13513
197: ok 13514
197: ok 13515
197: ok 13516
197: ok 13517
197: ok 13518
197: ok 13519
197: ok 13520
197: ok 13521
197: ok 13522
197: ok 13523
197: ok 13524
197: ok 13525
197: ok 13526
197: ok 13527
197: ok 13528
197: ok 13529
197: ok 13530
197: ok 13531
197: ok 13532
197: ok 13533
197: ok 13534
197: ok 13535
197: ok 13536
197: ok 13537
197: ok 13538
197: ok 13539
197: ok 13540
197: ok 13541
197: ok 13542
197: ok 13543
197: ok 13544
197: ok 13545
197: ok 13546
197: ok 13547
197: ok 13548
197: ok 13549
197: ok 13550
197: ok 13551
197: ok 13552
197: ok 13553
197: ok 13554
197: ok 13555
197: ok 13556
197: ok 13557
197: ok 13558
197: ok 13559
197: ok 13560
197: ok 13561
197: ok 13562
197: ok 13563
197: ok 13564
197: ok 13565
197: ok 13566
197: ok 13567
197: ok 13568
197: ok 13569
197: ok 13570
197: ok 13571
197: ok 13572
197: ok 13573
197: ok 13574
197: ok 13575
197: ok 13576
197: ok 13577
197: ok 13578
197: ok 13579
197: ok 13580
197: ok 13581
197: ok 13582
197: ok 13583
197: ok 13584
197: ok 13585
197: ok 13586
197: ok 13587
197: ok 13588
197: ok 13589
197: ok 13590
197: ok 13591
197: ok 13592
197: ok 13593
197: ok 13594
197: ok 13595
197: ok 13596
197: ok 13597
197: ok 13598
197: ok 13599
197: ok 13600
197: ok 13601
197: ok 13602
197: ok 13603
197: ok 13604
197: ok 13605
197: ok 13606
197: ok 13607
197: ok 13608
197: ok 13609
197: ok 13610
197: ok 13611
197: ok 13612
197: ok 13613
197: ok 13614
197: ok 13615
197: ok 13616
197: ok 13617
197: ok 13618
197: ok 13619
197: ok 13620
197: ok 13621
197: ok 13622
197: ok 13623
197: ok 13624
197: ok 13625
197: ok 13626
197: ok 13627
197: ok 13628
197: ok 13629
197: ok 13630
197: ok 13631
197: ok 13632
197: ok 13633
197: ok 13634
197: ok 13635
197: ok 13636
197: ok 13637
197: ok 13638
197: ok 13639
197: ok 13640
197: ok 13641
197: ok 13642
197: ok 13643
197: ok 13644
197: ok 13645
197: ok 13646
197: ok 13647
197: ok 13648
197: ok 13649
197: ok 13650
197: ok 13651
197: ok 13652
197: ok 13653
197: ok 13654
197: ok 13655
197: ok 13656
197: ok 13657
197: ok 13658
197: ok 13659
197: ok 13660
197: ok 13661
197: ok 13662
197: ok 13663
197: ok 13664
197: ok 13665
197: ok 13666
197: ok 13667
197: ok 13668
197: ok 13669
197: ok 13670
197: ok 13671
197: ok 13672
197: ok 13673
197: ok 13674
197: ok 13675
197: ok 13676
197: ok 13677
197: ok 13678
197: ok 13679
197: ok 13680
197: ok 13681
197: ok 13682
197: ok 13683
197: ok 13684
197: ok 13685
197: ok 13686
197: ok 13687
197: ok 13688
197: ok 13689
197: ok 13690
197: ok 13691
197: ok 13692
197: ok 13693
197: ok 13694
197: ok 13695
197: ok 13696
197: ok 13697
197: ok 13698
197: ok 13699
197: ok 13700
197: ok 13701
197: ok 13702
197: ok 13703
197: ok 13704
197: ok 13705
197: ok 13706
197: ok 13707
197: ok 13708
197: ok 13709
197: ok 13710
197: ok 13711
197: ok 13712
197: ok 13713
197: ok 13714
197: ok 13715
197: ok 13716
197: ok 13717
197: ok 13718
197: ok 13719
197: ok 13720
197: ok 13721
197: ok 13722
197: ok 13723
197: ok 13724
197: ok 13725
197: ok 13726
197: ok 13727
197: ok 13728
197: ok 13729
197: ok 13730
197: ok 13731
197: ok 13732
197: ok 13733
197: ok 13734
197: ok 13735
197: ok 13736
197: ok 13737
197: ok 13738
197: ok 13739
197: ok 13740
197: ok 13741
197: ok 13742
197: ok 13743
197: ok 13744
197: ok 13745
197: ok 13746
197: ok 13747
197: ok 13748
197: ok 13749
197: ok 13750
197: ok 13751
197: ok 13752
197: ok 13753
197: ok 13754
197: ok 13755
197: ok 13756
197: ok 13757
197: ok 13758
197: ok 13759
197: ok 13760
197: ok 13761
197: ok 13762
197: ok 13763
197: ok 13764
197: ok 13765
197: ok 13766
197: ok 13767
197: ok 13768
197: ok 13769
197: ok 13770
197: ok 13771
197: ok 13772
197: ok 13773
197: ok 13774
197: ok 13775
197: ok 13776
197: ok 13777
197: ok 13778
197: ok 13779
197: ok 13780
197: ok 13781
197: ok 13782
197: ok 13783
197: ok 13784
197: ok 13785
197: ok 13786
197: ok 13787
197: ok 13788
197: ok 13789
197: ok 13790
197: ok 13791
197: ok 13792
197: ok 13793
197: ok 13794
197: ok 13795
197: ok 13796
197: ok 13797
197: ok 13798
197: ok 13799
197: ok 13800
197: ok 13801
197: ok 13802
197: ok 13803
197: ok 13804
197: ok 13805
197: ok 13806
197: ok 13807
197: ok 13808
197: ok 13809
197: ok 13810
197: ok 13811
197: ok 13812
197: ok 13813
197: ok 13814
197: ok 13815
197: ok 13816
197: ok 13817
197: ok 13818
197: ok 13819
197: ok 13820
197: ok 13821
197: ok 13822
197: ok 13823
197: ok 13824
197: ok 13825
197: ok 13826
197: ok 13827
197: ok 13828
197: ok 13829
197: ok 13830
197: ok 13831
197: ok 13832
197: ok 13833
197: ok 13834
197: ok 13835
197: ok 13836
197: ok 13837
197: ok 13838
197: ok 13839
197: ok 13840
197: ok 13841
197: ok 13842
197: ok 13843
197: ok 13844
197: ok 13845
197: ok 13846
197: ok 13847
197: ok 13848
197: ok 13849
197: ok 13850
197: ok 13851
197: ok 13852
197: ok 13853
197: ok 13854
197: ok 13855
197: ok 13856
197: ok 13857
197: ok 13858
197: ok 13859
197: ok 13860
197: ok 13861
197: ok 13862
197: ok 13863
197: ok 13864
197: ok 13865
197: ok 13866
197: ok 13867
197: ok 13868
197: ok 13869
197: ok 13870
197: ok 13871
197: ok 13872
197: ok 13873
197: ok 13874
197: ok 13875
197: ok 13876
197: ok 13877
197: ok 13878
197: ok 13879
197: ok 13880
197: ok 13881
197: ok 13882
197: ok 13883
197: ok 13884
197: ok 13885
197: ok 13886
197: ok 13887
197: ok 13888
197: ok 13889
197: ok 13890
197: ok 13891
197: ok 13892
197: ok 13893
197: ok 13894
197: ok 13895
197: ok 13896
197: ok 13897
197: ok 13898
197: ok 13899
197: ok 13900
197: ok 13901
197: ok 13902
197: ok 13903
197: ok 13904
197: ok 13905
197: ok 13906
197: ok 13907
197: ok 13908
197: ok 13909
197: ok 13910
197: ok 13911
197: ok 13912
197: ok 13913
197: ok 13914
197: ok 13915
197: ok 13916
197: ok 13917
197: ok 13918
197: ok 13919
197: ok 13920
197: ok 13921
197: ok 13922
197: ok 13923
197: ok 13924
197: ok 13925
197: ok 13926
197: ok 13927
197: ok 13928
197: ok 13929
197: ok 13930
197: ok 13931
197: ok 13932
197: ok 13933
197: ok 13934
197: ok 13935
197: ok 13936
197: ok 13937
197: ok 13938
197: ok 13939
197: ok 13940
197: ok 13941
197: ok 13942
197: ok 13943
197: ok 13944
197: ok 13945
197: ok 13946
197: ok 13947
197: ok 13948
197: ok 13949
197: ok 13950
197: ok 13951
197: ok 13952
197: ok 13953
197: ok 13954
197: ok 13955
197: ok 13956
197: ok 13957
197: ok 13958
197: ok 13959
197: ok 13960
197: ok 13961
197: ok 13962
197: ok 13963
197: ok 13964
197: ok 13965
197: ok 13966
197: ok 13967
197: ok 13968
197: ok 13969
197: ok 13970
197: ok 13971
197: ok 13972
197: ok 13973
197: ok 13974
197: ok 13975
197: ok 13976
197: ok 13977
197: ok 13978
197: ok 13979
197: ok 13980
197: ok 13981
197: ok 13982
197: ok 13983
197: ok 13984
197: ok 13985
197: ok 13986
197: ok 13987
197: ok 13988
197: ok 13989
197: ok 13990
197: ok 13991
197: ok 13992
197: ok 13993
197: ok 13994
197: ok 13995
197: ok 13996
197: ok 13997
197: ok 13998
197: ok 13999
197: ok 14000
197: ok 14001
197: ok 14002
197: ok 14003
197: ok 14004
197: ok 14005
197: ok 14006
197: ok 14007
197: ok 14008
197: ok 14009
197: ok 14010
197: ok 14011
197: ok 14012
197: ok 14013
197: ok 14014
197: ok 14015
197: ok 14016
197: ok 14017
197: ok 14018
197: ok 14019
197: ok 14020
197: ok 14021
197: ok 14022
197: ok 14023
197: ok 14024
197: ok 14025
197: ok 14026
197: ok 14027
197: ok 14028
197: ok 14029
197: ok 14030
197: ok 14031
197: ok 14032
197: ok 14033
197: ok 14034
197: ok 14035
197: ok 14036
197: ok 14037
197: ok 14038
197: ok 14039
197: ok 14040
197: ok 14041
197: ok 14042
197: ok 14043
197: ok 14044
197: ok 14045
197: ok 14046
197: ok 14047
197: ok 14048
197: ok 14049
197: ok 14050
197: ok 14051
197: ok 14052
197: ok 14053
197: ok 14054
197: ok 14055
197: ok 14056
197: ok 14057
197: ok 14058
197: ok 14059
197: ok 14060
197: ok 14061
197: ok 14062
197: ok 14063
197: ok 14064
197: ok 14065
197: ok 14066
197: ok 14067
197: ok 14068
197: ok 14069
197: ok 14070
197: ok 14071
197: ok 14072
197: ok 14073
197: ok 14074
197: ok 14075
197: ok 14076
197: ok 14077
197: ok 14078
197: ok 14079
197: ok 14080
197: ok 14081
197: ok 14082
197: ok 14083
197: ok 14084
197: ok 14085
197: ok 14086
197: ok 14087
197: ok 14088
197: ok 14089
197: ok 14090
197: ok 14091
197: ok 14092
197: ok 14093
197: ok 14094
197: ok 14095
197: ok 14096
197: ok 14097
197: ok 14098
197: ok 14099
197: ok 14100
197: ok 14101
197: ok 14102
197: ok 14103
197: ok 14104
197: ok 14105
197: ok 14106
197: ok 14107
197: ok 14108
197: ok 14109
197: ok 14110
197: ok 14111
197: ok 14112
197: ok 14113
197: ok 14114
197: ok 14115
197: ok 14116
197: ok 14117
197: ok 14118
197: ok 14119
197: ok 14120
197: ok 14121
197: ok 14122
197: ok 14123
197: ok 14124
197: ok 14125
197: ok 14126
197: ok 14127
197: ok 14128
197: ok 14129
197: ok 14130
197: ok 14131
197: ok 14132
197: ok 14133
197: ok 14134
197: ok 14135
197: ok 14136
197: ok 14137
197: ok 14138
197: ok 14139
197: ok 14140
197: ok 14141
197: ok 14142
197: ok 14143
197: ok 14144
197: ok 14145
197: ok 14146
197: ok 14147
197: ok 14148
197: ok 14149
197: ok 14150
197: ok 14151
197: ok 14152
197: ok 14153
197: ok 14154
197: ok 14155
197: ok 14156
197: ok 14157
197: ok 14158
197: ok 14159
197: ok 14160
197: ok 14161
197: ok 14162
197: ok 14163
197: ok 14164
197: ok 14165
197: ok 14166
197: ok 14167
197: ok 14168
197: ok 14169
197: ok 14170
197: ok 14171
197: ok 14172
197: ok 14173
197: ok 14174
197: ok 14175
197: ok 14176
197: ok 14177
197: ok 14178
197: ok 14179
197: ok 14180
197: ok 14181
197: ok 14182
197: ok 14183
197: ok 14184
197: ok 14185
197: ok 14186
197: ok 14187
197: ok 14188
197: ok 14189
197: ok 14190
197: ok 14191
197: ok 14192
197: ok 14193
197: ok 14194
197: ok 14195
197: ok 14196
197: ok 14197
197: ok 14198
197: ok 14199
197: ok 14200
197: ok 14201
197: ok 14202
197: ok 14203
197: ok 14204
197: ok 14205
197: ok 14206
197: ok 14207
197: ok 14208
197: ok 14209
197: ok 14210
197: ok 14211
197: ok 14212
197: ok 14213
197: ok 14214
197: ok 14215
197: ok 14216
197: ok 14217
197: ok 14218
197: ok 14219
197: ok 14220
197: ok 14221
197: ok 14222
197: ok 14223
197: ok 14224
197: ok 14225
197: ok 14226
197: ok 14227
197: ok 14228
197: ok 14229
197: ok 14230
197: ok 14231
197: ok 14232
197: ok 14233
197: ok 14234
197: ok 14235
197: ok 14236
197: ok 14237
197: ok 14238
197: ok 14239
197: ok 14240
197: ok 14241
197: ok 14242
197: ok 14243
197: ok 14244
197: ok 14245
197: ok 14246
197: ok 14247
197: ok 14248
197: ok 14249
197: ok 14250
197: ok 14251
197: ok 14252
197: ok 14253
197: ok 14254
197: ok 14255
197: ok 14256
197: ok 14257
197: ok 14258
197: ok 14259
197: ok 14260
197: ok 14261
197: ok 14262
197: ok 14263
197: ok 14264
197: ok 14265
197: ok 14266
197: ok 14267
197: ok 14268
197: ok 14269
197: ok 14270
197: ok 14271
197: ok 14272
197: ok 14273
197: ok 14274
197: ok 14275
197: ok 14276
197: ok 14277
197: ok 14278
197: ok 14279
197: ok 14280
197: ok 14281
197: ok 14282
197: ok 14283
197: ok 14284
197: ok 14285
197: ok 14286
197: ok 14287
197: ok 14288
197: ok 14289
197: ok 14290
197: ok 14291
197: ok 14292
197: ok 14293
197: ok 14294
197: ok 14295
197: ok 14296
197: ok 14297
197: ok 14298
197: ok 14299
197: ok 14300
197: ok 14301
197: ok 14302
197: ok 14303
197: ok 14304
197: ok 14305
197: ok 14306
197: ok 14307
197: ok 14308
197: ok 14309
197: ok 14310
197: ok 14311
197: ok 14312
197: ok 14313
197: ok 14314
197: ok 14315
197: ok 14316
197: ok 14317
197: ok 14318
197: ok 14319
197: ok 14320
197: ok 14321
197: ok 14322
197: ok 14323
197: ok 14324
197: ok 14325
197: ok 14326
197: ok 14327
197: ok 14328
197: ok 14329
197: ok 14330
197: ok 14331
197: ok 14332
197: ok 14333
197: ok 14334
197: ok 14335
197: ok 14336
197: ok 14337
197: ok 14338
197: ok 14339
197: ok 14340
197: ok 14341
197: ok 14342
197: ok 14343
197: ok 14344
197: ok 14345
197: ok 14346
197: ok 14347
197: ok 14348
197: ok 14349
197: ok 14350
197: ok 14351
197: ok 14352
197: ok 14353
197: ok 14354
197: ok 14355
197: ok 14356
197: ok 14357
197: ok 14358
197: ok 14359
197: ok 14360
197: ok 14361
197: ok 14362
197: ok 14363
197: ok 14364
197: ok 14365
197: ok 14366
197: ok 14367
197: ok 14368
197: ok 14369
197: ok 14370
197: ok 14371
197: ok 14372
197: ok 14373
197: ok 14374
197: ok 14375
197: ok 14376
197: ok 14377
197: ok 14378
197: ok 14379
197: ok 14380
197: ok 14381
197: ok 14382
197: ok 14383
197: ok 14384
197: ok 14385
197: ok 14386
197: ok 14387
197: ok 14388
197: ok 14389
197: ok 14390
197: ok 14391
197: ok 14392
197: ok 14393
197: ok 14394
197: ok 14395
197: ok 14396
197: ok 14397
197: ok 14398
197: ok 14399
197: ok 14400
197: ok 14401
197: ok 14402
197: ok 14403
197: ok 14404
197: ok 14405
197: ok 14406
197: ok 14407
197: ok 14408
197: ok 14409
197: ok 14410
197: ok 14411
197: ok 14412
197: ok 14413
197: ok 14414
197: ok 14415
197: ok 14416
197: ok 14417
197: ok 14418
197: ok 14419
197: ok 14420
197: ok 14421
197: ok 14422
197: ok 14423
197: ok 14424
197: ok 14425
197: ok 14426
197: ok 14427
197: ok 14428
197: ok 14429
197: ok 14430
197: ok 14431
197: ok 14432
197: ok 14433
197: ok 14434
197: ok 14435
197: ok 14436
197: ok 14437
197: ok 14438
197: ok 14439
197: ok 14440
197: ok 14441
197: ok 14442
197: ok 14443
197: ok 14444
197: ok 14445
197: ok 14446
197: ok 14447
197: ok 14448
197: ok 14449
197: ok 14450
197: ok 14451
197: ok 14452
197: ok 14453
197: ok 14454
197: ok 14455
197: ok 14456
197: ok 14457
197: ok 14458
197: ok 14459
197: ok 14460
197: ok 14461
197: ok 14462
197: ok 14463
197: ok 14464
197: ok 14465
197: ok 14466
197: ok 14467
197: ok 14468
197: ok 14469
197: ok 14470
197: ok 14471
197: ok 14472
197: ok 14473
197: ok 14474
197: ok 14475
197: ok 14476
197: ok 14477
197: ok 14478
197: ok 14479
197: ok 14480
197: ok 14481
197: ok 14482
197: ok 14483
197: ok 14484
197: ok 14485
197: ok 14486
197: ok 14487
197: ok 14488
197: ok 14489
197: ok 14490
197: ok 14491
197: ok 14492
197: ok 14493
197: ok 14494
197: ok 14495
197: ok 14496
197: ok 14497
197: ok 14498
197: ok 14499
197: ok 14500
197: ok 14501
197: ok 14502
197: ok 14503
197: ok 14504
197: ok 14505
197: ok 14506
197: ok 14507
197: ok 14508
197: ok 14509
197: ok 14510
197: ok 14511
197: ok 14512
197: ok 14513
197: ok 14514
197: ok 14515
197: ok 14516
197: ok 14517
197: ok 14518
197: ok 14519
197: ok 14520
197: ok 14521
197: ok 14522
197: ok 14523
197: ok 14524
197: ok 14525
197: ok 14526
197: ok 14527
197: ok 14528
197: ok 14529
197: ok 14530
197: ok 14531
197: ok 14532
197: ok 14533
197: ok 14534
197: ok 14535
197: ok 14536
197: ok 14537
197: ok 14538
197: ok 14539
197: ok 14540
197: ok 14541
197: ok 14542
197: ok 14543
197: ok 14544
197: ok 14545
197: ok 14546
197: ok 14547
197: ok 14548
197: ok 14549
197: ok 14550
197: ok 14551
197: ok 14552
197: ok 14553
197: ok 14554
197: ok 14555
197: ok 14556
197: ok 14557
197: ok 14558
197: ok 14559
197: ok 14560
197: ok 14561
197: ok 14562
197: ok 14563
197: ok 14564
197: ok 14565
197: ok 14566
197: ok 14567
197: ok 14568
197: ok 14569
197: ok 14570
197: ok 14571
197: ok 14572
197: ok 14573
197: ok 14574
197: ok 14575
197: ok 14576
197: ok 14577
197: ok 14578
197: ok 14579
197: ok 14580
197: ok 14581
197: ok 14582
197: ok 14583
197: ok 14584
197: ok 14585
197: ok 14586
197: ok 14587
197: ok 14588
197: ok 14589
197: ok 14590
197: ok 14591
197: ok 14592
197: ok 14593
197: ok 14594
197: ok 14595
197: ok 14596
197: ok 14597
197: ok 14598
197: ok 14599
197: ok 14600
197: ok 14601
197: ok 14602
197: ok 14603
197: ok 14604
197: ok 14605
197: ok 14606
197: ok 14607
197: ok 14608
197: ok 14609
197: ok 14610
197: ok 14611
197: ok 14612
197: ok 14613
197: ok 14614
197: ok 14615
197: ok 14616
197: ok 14617
197: ok 14618
197: ok 14619
197: ok 14620
197: ok 14621
197: ok 14622
197: ok 14623
197: ok 14624
197: ok 14625
197: ok 14626
197: ok 14627
197: ok 14628
197: ok 14629
197: ok 14630
197: ok 14631
197: ok 14632
197: ok 14633
197: ok 14634
197: ok 14635
197: ok 14636
197: ok 14637
197: ok 14638
197: ok 14639
197: ok 14640
197: ok 14641
197: ok 14642
197: ok 14643
197: ok 14644
197: ok 14645
197: ok 14646
197: ok 14647
197: ok 14648
197: ok 14649
197: ok 14650
197: ok 14651
197: ok 14652
197: ok 14653
197: ok 14654
197: ok 14655
197: ok 14656
197: ok 14657
197: ok 14658
197: ok 14659
197: ok 14660
197: ok 14661
197: ok 14662
197: ok 14663
197: ok 14664
197: ok 14665
197: ok 14666
197: ok 14667
197: ok 14668
197: ok 14669
197: ok 14670
197: ok 14671
197: ok 14672
197: ok 14673
197: ok 14674
197: ok 14675
197: ok 14676
197: ok 14677
197: ok 14678
197: ok 14679
197: ok 14680
197: ok 14681
197: ok 14682
197: ok 14683
197: ok 14684
197: ok 14685
197: ok 14686
197: ok 14687
197: ok 14688
197: ok 14689
197: ok 14690
197: ok 14691
197: ok 14692
197: ok 14693
197: ok 14694
197: ok 14695
197: ok 14696
197: ok 14697
197: ok 14698
197: ok 14699
197: ok 14700
197: ok 14701
197: ok 14702
197: ok 14703
197: ok 14704
197: ok 14705
197: ok 14706
197: ok 14707
197: ok 14708
197: ok 14709
197: ok 14710
197: ok 14711
197: ok 14712
197: ok 14713
197: ok 14714
197: ok 14715
197: ok 14716
197: ok 14717
197: ok 14718
197: ok 14719
197: ok 14720
197: ok 14721
197: ok 14722
197: ok 14723
197: ok 14724
197: ok 14725
197: ok 14726
197: ok 14727
197: ok 14728
197: ok 14729
197: ok 14730
197: ok 14731
197: ok 14732
197: ok 14733
197: ok 14734
197: ok 14735
197: ok 14736
197: ok 14737
197: ok 14738
197: ok 14739
197: ok 14740
197: ok 14741
197: ok 14742
197: ok 14743
197: ok 14744
197: ok 14745
197: ok 14746
197: ok 14747
197: ok 14748
197: ok 14749
197: ok 14750
197: ok 14751
197: ok 14752
197: ok 14753
197: ok 14754
197: ok 14755
197: ok 14756
197: ok 14757
197: ok 14758
197: ok 14759
197: ok 14760
197: ok 14761
197: ok 14762
197: ok 14763
197: ok 14764
197: ok 14765
197: ok 14766
197: ok 14767
197: ok 14768
197: ok 14769
197: ok 14770
197: ok 14771
197: ok 14772
197: ok 14773
197: ok 14774
197: ok 14775
197: ok 14776
197: ok 14777
197: ok 14778
197: ok 14779
197: ok 14780
197: ok 14781
197: ok 14782
197: ok 14783
197: ok 14784
197: ok 14785
197: ok 14786
197: ok 14787
197: ok 14788
197: ok 14789
197: ok 14790
197: ok 14791
197: ok 14792
197: ok 14793
197: ok 14794
197: ok 14795
197: ok 14796
197: ok 14797
197: ok 14798
197: ok 14799
197: ok 14800
197: ok 14801
197: ok 14802
197: ok 14803
197: ok 14804
197: ok 14805
197: ok 14806
197: ok 14807
197: ok 14808
197: ok 14809
197: ok 14810
197: ok 14811
197: ok 14812
197: ok 14813
197: ok 14814
197: ok 14815
197: ok 14816
197: ok 14817
197: ok 14818
197: ok 14819
197: ok 14820
197: ok 14821
197: ok 14822
197: ok 14823
197: ok 14824
197: ok 14825
197: ok 14826
197: ok 14827
197: ok 14828
197: ok 14829
197: ok 14830
197: ok 14831
197: ok 14832
197: ok 14833
197: ok 14834
197: ok 14835
197: ok 14836
197: ok 14837
197: ok 14838
197: ok 14839
197: ok 14840
197: ok 14841
197: ok 14842
197: ok 14843
197: ok 14844
197: ok 14845
197: ok 14846
197: ok 14847
197: ok 14848
197: ok 14849
197: ok 14850
197: ok 14851
197: ok 14852
197: ok 14853
197: ok 14854
197: ok 14855
197: ok 14856
197: ok 14857
197: ok 14858
197: ok 14859
197: ok 14860
197: ok 14861
197: ok 14862
197: ok 14863
197: ok 14864
197: ok 14865
197: ok 14866
197: ok 14867
197: ok 14868
197: ok 14869
197: ok 14870
197: ok 14871
197: ok 14872
197: ok 14873
197: ok 14874
197: ok 14875
197: ok 14876
197: ok 14877
197: ok 14878
197: ok 14879
197: ok 14880
197: ok 14881
197: ok 14882
197: ok 14883
197: ok 14884
197: ok 14885
197: ok 14886
197: ok 14887
197: ok 14888
197: ok 14889
197: ok 14890
197: ok 14891
197: ok 14892
197: ok 14893
197: ok 14894
197: ok 14895
197: ok 14896
197: ok 14897
197: ok 14898
197: ok 14899
197: ok 14900
197: ok 14901
197: ok 14902
197: ok 14903
197: ok 14904
197: ok 14905
197: ok 14906
197: ok 14907
197: ok 14908
197: ok 14909
197: ok 14910
197: ok 14911
197: ok 14912
197: ok 14913
197: ok 14914
197: ok 14915
197: ok 14916
197: ok 14917
197: ok 14918
197: ok 14919
197: ok 14920
197: ok 14921
197: ok 14922
197: ok 14923
197: ok 14924
197: ok 14925
197: ok 14926
197: ok 14927
197: ok 14928
197: ok 14929
197: ok 14930
197: ok 14931
197: ok 14932
197: ok 14933
197: ok 14934
197: ok 14935
197: ok 14936
197: ok 14937
197: ok 14938
197: ok 14939
197: ok 14940
197: ok 14941
197: ok 14942
197: ok 14943
197: ok 14944
197: ok 14945
197: ok 14946
197: ok 14947
197: ok 14948
197: ok 14949
197: ok 14950
197: ok 14951
197: ok 14952
197: ok 14953
197: ok 14954
197: ok 14955
197: ok 14956
197: ok 14957
197: ok 14958
197: ok 14959
197: ok 14960
197: ok 14961
197: ok 14962
197: ok 14963
197: ok 14964
197: ok 14965
197: ok 14966
197: ok 14967
197: ok 14968
197: ok 14969
197: ok 14970
197: ok 14971
197: ok 14972
197: ok 14973
197: ok 14974
197: ok 14975
197: ok 14976
197: ok 14977
197: ok 14978
197: ok 14979
197: ok 14980
197: ok 14981
197: ok 14982
197: ok 14983
197: ok 14984
197: ok 14985
197: ok 14986
197: ok 14987
197: ok 14988
197: ok 14989
197: ok 14990
197: ok 14991
197: ok 14992
197: ok 14993
197: ok 14994
197: ok 14995
197: ok 14996
197: ok 14997
197: ok 14998
197: ok 14999
197: ok 15000
197: ok 15001
197: ok 15002
197: ok 15003
197: ok 15004
197: ok 15005
197: ok 15006
197: ok 15007
197: ok 15008
197: ok 15009
197: ok 15010
197: ok 15011
197: ok 15012
197: ok 15013
197: ok 15014
197: ok 15015
197: ok 15016
197: ok 15017
197: ok 15018
197: ok 15019
197: ok 15020
197: ok 15021
197: ok 15022
197: ok 15023
197: ok 15024
197: ok 15025
197: ok 15026
197: ok 15027
197: ok 15028
197: ok 15029
197: ok 15030
197: ok 15031
197: ok 15032
197: ok 15033
197: ok 15034
197: ok 15035
197: ok 15036
197: ok 15037
197: ok 15038
197: ok 15039
197: ok 15040
197: ok 15041
197: ok 15042
197: ok 15043
197: ok 15044
197: ok 15045
197: ok 15046
197: ok 15047
197: ok 15048
197: ok 15049
197: ok 15050
197: ok 15051
197: ok 15052
197: ok 15053
197: ok 15054
197: ok 15055
197: ok 15056
197: ok 15057
197: ok 15058
197: ok 15059
197: ok 15060
197: ok 15061
197: ok 15062
197: ok 15063
197: ok 15064
197: ok 15065
197: ok 15066
197: ok 15067
197: ok 15068
197: ok 15069
197: ok 15070
197: ok 15071
197: ok 15072
197: ok 15073
197: ok 15074
197: ok 15075
197: ok 15076
197: ok 15077
197: ok 15078
197: ok 15079
197: ok 15080
197: ok 15081
197: ok 15082
197: ok 15083
197: ok 15084
197: ok 15085
197: ok 15086
197: ok 15087
197: ok 15088
197: ok 15089
197: ok 15090
197: ok 15091
197: ok 15092
197: ok 15093
197: ok 15094
197: ok 15095
197: ok 15096
197: ok 15097
197: ok 15098
197: ok 15099
197: ok 15100
197: ok 15101
197: ok 15102
197: ok 15103
197: ok 15104
197: ok 15105
197: ok 15106
197: ok 15107
197: ok 15108
197: ok 15109
197: ok 15110
197: ok 15111
197: ok 15112
197: ok 15113
197: ok 15114
197: ok 15115
197: ok 15116
197: ok 15117
197: ok 15118
197: ok 15119
197: ok 15120
197: ok 15121
197: ok 15122
197: ok 15123
197: ok 15124
197: ok 15125
197: ok 15126
197: ok 15127
197: ok 15128
197: ok 15129
197: ok 15130
197: ok 15131
197: ok 15132
197: ok 15133
197: ok 15134
197: ok 15135
197: ok 15136
197: ok 15137
197: ok 15138
197: ok 15139
197: ok 15140
197: ok 15141
197: ok 15142
197: ok 15143
197: ok 15144
197: ok 15145
197: ok 15146
197: ok 15147
197: ok 15148
197: ok 15149
197: ok 15150
197: ok 15151
197: ok 15152
197: ok 15153
197: ok 15154
197: ok 15155
197: ok 15156
197: ok 15157
197: ok 15158
197: ok 15159
197: ok 15160
197: ok 15161
197: ok 15162
197: ok 15163
197: ok 15164
197: ok 15165
197: ok 15166
197: ok 15167
197: ok 15168
197: ok 15169
197: ok 15170
197: ok 15171
197: ok 15172
197: ok 15173
197: ok 15174
197: ok 15175
197: ok 15176
197: ok 15177
197: ok 15178
197: ok 15179
197: ok 15180
197: ok 15181
197: ok 15182
197: ok 15183
197: ok 15184
197: ok 15185
197: ok 15186
197: ok 15187
197: ok 15188
197: ok 15189
197: ok 15190
197: ok 15191
197: ok 15192
197: ok 15193
197: ok 15194
197: ok 15195
197: ok 15196
197: ok 15197
197: ok 15198
197: ok 15199
197: ok 15200
197: ok 15201
197: ok 15202
197: ok 15203
197: ok 15204
197: ok 15205
197: ok 15206
197: ok 15207
197: ok 15208
197: ok 15209
197: ok 15210
197: ok 15211
197: ok 15212
197: ok 15213
197: ok 15214
197: ok 15215
197: ok 15216
197: ok 15217
197: ok 15218
197: ok 15219
197: ok 15220
197: ok 15221
197: ok 15222
197: ok 15223
197: ok 15224
197: ok 15225
197: ok 15226
197: ok 15227
197: ok 15228
197: ok 15229
197: ok 15230
197: ok 15231
197: ok 15232
197: ok 15233
197: ok 15234
197: ok 15235
197: ok 15236
197: ok 15237
197: ok 15238
197: ok 15239
197: ok 15240
197: ok 15241
197: ok 15242
197: ok 15243
197: ok 15244
197: ok 15245
197: ok 15246
197: ok 15247
197: ok 15248
197: ok 15249
197: ok 15250
197: ok 15251
197: ok 15252
197: ok 15253
197: ok 15254
197: ok 15255
197: ok 15256
197: ok 15257
197: ok 15258
197: ok 15259
197: ok 15260
197: ok 15261
197: ok 15262
197: ok 15263
197: ok 15264
197: ok 15265
197: ok 15266
197: ok 15267
197: ok 15268
197: ok 15269
197: ok 15270
197: ok 15271
197: ok 15272
197: ok 15273
197: ok 15274
197: ok 15275
197: ok 15276
197: ok 15277
197: ok 15278
197: ok 15279
197: ok 15280
197: ok 15281
197: ok 15282
197: ok 15283
197: ok 15284
197: ok 15285
197: ok 15286
197: ok 15287
197: ok 15288
197: ok 15289
197: ok 15290
197: ok 15291
197: ok 15292
197: ok 15293
197: ok 15294
197: ok 15295
197: ok 15296
197: ok 15297
197: ok 15298
197: ok 15299
197: ok 15300
197: ok 15301
197: ok 15302
197: ok 15303
197: ok 15304
197: ok 15305
197: ok 15306
197: ok 15307
197: ok 15308
197: ok 15309
197: ok 15310
197: ok 15311
197: ok 15312
197: ok 15313
197: ok 15314
197: ok 15315
197: ok 15316
197: ok 15317
197: ok 15318
197: ok 15319
197: ok 15320
197: ok 15321
197: ok 15322
197: ok 15323
197: ok 15324
197: ok 15325
197: ok 15326
197: ok 15327
197: ok 15328
197: ok 15329
197: ok 15330
197: ok 15331
197: ok 15332
197: ok 15333
197: ok 15334
197: ok 15335
197: ok 15336
197: ok 15337
197: ok 15338
197: ok 15339
197: ok 15340
197: ok 15341
197: ok 15342
197: ok 15343
197: ok 15344
197: ok 15345
197: ok 15346
197: ok 15347
197: ok 15348
197: ok 15349
197: ok 15350
197: ok 15351
197: ok 15352
197: ok 15353
197: ok 15354
197: ok 15355
197: ok 15356
197: ok 15357
197: ok 15358
197: ok 15359
197: ok 15360
197: ok 15361
197: ok 15362
197: ok 15363
197: ok 15364
197: ok 15365
197: ok 15366
197: ok 15367
197: ok 15368
197: ok 15369
197: ok 15370
197: ok 15371
197: ok 15372
197: ok 15373
197: ok 15374
197: ok 15375
197: ok 15376
197: ok 15377
197: ok 15378
197: ok 15379
197: ok 15380
197: ok 15381
197: ok 15382
197: ok 15383
197: ok 15384
197: ok 15385
197: ok 15386
197: ok 15387
197: ok 15388
197: ok 15389
197: ok 15390
197: ok 15391
197: ok 15392
197: ok 15393
197: ok 15394
197: ok 15395
197: ok 15396
197: ok 15397
197: ok 15398
197: ok 15399
197: ok 15400
197: ok 15401
197: ok 15402
197: ok 15403
197: ok 15404
197: ok 15405
197: ok 15406
197: ok 15407
197: ok 15408
197: ok 15409
197: ok 15410
197: ok 15411
197: ok 15412
197: ok 15413
197: ok 15414
197: ok 15415
197: ok 15416
197: ok 15417
197: ok 15418
197: ok 15419
197: ok 15420
197: ok 15421
197: ok 15422
197: ok 15423
197: ok 15424
197: ok 15425
197: ok 15426
197: ok 15427
197: ok 15428
197: ok 15429
197: ok 15430
197: ok 15431
197: ok 15432
197: ok 15433
197: ok 15434
197: ok 15435
197: ok 15436
197: ok 15437
197: ok 15438
197: ok 15439
197: ok 15440
197: ok 15441
197: ok 15442
197: ok 15443
197: ok 15444
197: ok 15445
197: ok 15446
197: ok 15447
197: ok 15448
197: ok 15449
197: ok 15450
197: ok 15451
197: ok 15452
197: ok 15453
197: ok 15454
197: ok 15455
197: ok 15456
197: ok 15457
197: ok 15458
197: ok 15459
197: ok 15460
197: ok 15461
197: ok 15462
197: ok 15463
197: ok 15464
197: ok 15465
197: ok 15466
197: ok 15467
197: ok 15468
197: ok 15469
197: ok 15470
197: ok 15471
197: ok 15472
197: ok 15473
197: ok 15474
197: ok 15475
197: ok 15476
197: ok 15477
197: ok 15478
197: ok 15479
197: ok 15480
197: ok 15481
197: ok 15482
197: ok 15483
197: ok 15484
197: ok 15485
197: ok 15486
197: ok 15487
197: ok 15488
197: ok 15489
197: ok 15490
197: ok 15491
197: ok 15492
197: ok 15493
197: ok 15494
197: ok 15495
197: ok 15496
197: ok 15497
197: ok 15498
197: ok 15499
197: ok 15500
197: ok 15501
197: ok 15502
197: ok 15503
197: ok 15504
197: ok 15505
197: ok 15506
197: ok 15507
197: ok 15508
197: ok 15509
197: ok 15510
197: ok 15511
197: ok 15512
197: ok 15513
197: ok 15514
197: ok 15515
197: ok 15516
197: ok 15517
197: ok 15518
197: ok 15519
197: ok 15520
197: ok 15521
197: ok 15522
197: ok 15523
197: ok 15524
197: ok 15525
197: ok 15526
197: ok 15527
197: ok 15528
197: ok 15529
197: ok 15530
197: ok 15531
197: ok 15532
197: ok 15533
197: ok 15534
197: ok 15535
197: ok 15536
197: ok 15537
197: ok 15538
197: ok 15539
197: ok 15540
197: ok 15541
197: ok 15542
197: ok 15543
197: ok 15544
197: ok 15545
197: ok 15546
197: ok 15547
197: ok 15548
197: ok 15549
197: ok 15550
197: ok 15551
197: ok 15552
197: ok 15553
197: ok 15554
197: ok 15555
197: ok 15556
197: ok 15557
197: ok 15558
197: ok 15559
197: ok 15560
197: ok 15561
197: ok 15562
197: ok 15563
197: ok 15564
197: ok 15565
197: ok 15566
197: ok 15567
197: ok 15568
197: ok 15569
197: ok 15570
197: ok 15571
197: ok 15572
197: ok 15573
197: ok 15574
197: ok 15575
197: ok 15576
197: ok 15577
197: ok 15578
197: ok 15579
197: ok 15580
197: ok 15581
197: ok 15582
197: ok 15583
197: ok 15584
197: ok 15585
197: ok 15586
197: ok 15587
197: ok 15588
197: ok 15589
197: ok 15590
197: ok 15591
197: ok 15592
197: ok 15593
197: ok 15594
197: ok 15595
197: ok 15596
197: ok 15597
197: ok 15598
197: ok 15599
197: ok 15600
197: ok 15601
197: ok 15602
197: ok 15603
197: ok 15604
197: ok 15605
197: ok 15606
197: ok 15607
197: ok 15608
197: ok 15609
197: ok 15610
197: ok 15611
197: ok 15612
197: ok 15613
197: ok 15614
197: ok 15615
197: ok 15616
197: ok 15617
197: ok 15618
197: ok 15619
197: ok 15620
197: ok 15621
197: ok 15622
197: ok 15623
197: ok 15624
197: ok 15625
197: ok 15626
197: ok 15627
197: ok 15628
197: ok 15629
197: ok 15630
197: ok 15631
197: ok 15632
197: ok 15633
197: ok 15634
197: ok 15635
197: ok 15636
197: ok 15637
197: ok 15638
197: ok 15639
197: ok 15640
197: ok 15641
197: ok 15642
197: ok 15643
197: ok 15644
197: ok 15645
197: ok 15646
197: ok 15647
197: ok 15648
197: ok 15649
197: ok 15650
197: ok 15651
197: ok 15652
197: ok 15653
197: ok 15654
197: ok 15655
197: ok 15656
197: ok 15657
197: ok 15658
197: ok 15659
197: ok 15660
197: ok 15661
197: ok 15662
197: ok 15663
197: ok 15664
197: ok 15665
197: ok 15666
197: ok 15667
197: ok 15668
197: ok 15669
197: ok 15670
197: ok 15671
197: ok 15672
197: ok 15673
197: ok 15674
197: ok 15675
197: ok 15676
197: ok 15677
197: ok 15678
197: ok 15679
197: ok 15680
197: ok 15681
197: ok 15682
197: ok 15683
197: ok 15684
197: ok 15685
197: ok 15686
197: ok 15687
197: ok 15688
197: ok 15689
197: ok 15690
197: ok 15691
197: ok 15692
197: ok 15693
197: ok 15694
197: ok 15695
197: ok 15696
197: ok 15697
197: ok 15698
197: ok 15699
197: ok 15700
197: ok 15701
197: ok 15702
197: ok 15703
197: ok 15704
197: ok 15705
197: ok 15706
197: ok 15707
197: ok 15708
197: ok 15709
197: ok 15710
197: ok 15711
197: ok 15712
197: ok 15713
197: ok 15714
197: ok 15715
197: ok 15716
197: ok 15717
197: ok 15718
197: ok 15719
197: ok 15720
197: ok 15721
197: ok 15722
197: ok 15723
197: ok 15724
197: ok 15725
197: ok 15726
197: ok 15727
197: ok 15728
197: ok 15729
197: ok 15730
197: ok 15731
197: ok 15732
197: ok 15733
197: ok 15734
197: ok 15735
197: ok 15736
197: ok 15737
197: ok 15738
197: ok 15739
197: ok 15740
197: ok 15741
197: ok 15742
197: ok 15743
197: ok 15744
197: ok 15745
197: ok 15746
197: ok 15747
197: ok 15748
197: ok 15749
197: ok 15750
197: ok 15751
197: ok 15752
197: ok 15753
197: ok 15754
197: ok 15755
197: ok 15756
197: ok 15757
197: ok 15758
197: ok 15759
197: ok 15760
197: ok 15761
197: ok 15762
197: ok 15763
197: ok 15764
197: ok 15765
197: ok 15766
197: ok 15767
197: ok 15768
197: ok 15769
197: ok 15770
197: ok 15771
197: ok 15772
197: ok 15773
197: ok 15774
197: ok 15775
197: ok 15776
197: ok 15777
197: ok 15778
197: ok 15779
197: ok 15780
197: ok 15781
197: ok 15782
197: ok 15783
197: ok 15784
197: ok 15785
197: ok 15786
197: ok 15787
197: ok 15788
197: ok 15789
197: ok 15790
197: ok 15791
197: ok 15792
197: ok 15793
197: ok 15794
197: ok 15795
197: ok 15796
197: ok 15797
197: ok 15798
197: ok 15799
197: ok 15800
197: ok 15801
197: ok 15802
197: ok 15803
197: ok 15804
197: ok 15805
197: ok 15806
197: ok 15807
197: ok 15808
197: ok 15809
197: ok 15810
197: ok 15811
197: ok 15812
197: ok 15813
197: ok 15814
197: ok 15815
197: ok 15816
197: ok 15817
197: ok 15818
197: ok 15819
197: ok 15820
197: ok 15821
197: ok 15822
197: ok 15823
197: ok 15824
197: ok 15825
197: ok 15826
197: ok 15827
197: ok 15828
197: ok 15829
197: ok 15830
197: ok 15831
197: ok 15832
197: ok 15833
197: ok 15834
197: ok 15835
197: ok 15836
197: ok 15837
197: ok 15838
197: ok 15839
197: ok 15840
197: ok 15841
197: ok 15842
197: ok 15843
197: ok 15844
197: ok 15845
197: ok 15846
197: ok 15847
197: ok 15848
197: ok 15849
197: ok 15850
197: ok 15851
197: ok 15852
197: ok 15853
197: ok 15854
197: ok 15855
197: ok 15856
197: ok 15857
197: ok 15858
197: ok 15859
197: ok 15860
197: ok 15861
197: ok 15862
197: ok 15863
197: ok 15864
197: ok 15865
197: ok 15866
197: ok 15867
197: ok 15868
197: ok 15869
197: ok 15870
197: ok 15871
197: ok 15872
197: ok 15873
197: ok 15874
197: ok 15875
197: ok 15876
197: ok 15877
197: ok 15878
197: ok 15879
197: ok 15880
197: ok 15881
197: ok 15882
197: ok 15883
197: ok 15884
197: ok 15885
197: ok 15886
197: ok 15887
197: ok 15888
197: ok 15889
197: ok 15890
197: ok 15891
197: ok 15892
197: ok 15893
197: ok 15894
197: ok 15895
197: ok 15896
197: ok 15897
197: ok 15898
197: ok 15899
197: ok 15900
197: ok 15901
197: ok 15902
197: ok 15903
197: ok 15904
197: ok 15905
197: ok 15906
197: ok 15907
197: ok 15908
197: ok 15909
197: ok 15910
197: ok 15911
197: ok 15912
197: ok 15913
197: ok 15914
197: ok 15915
197: ok 15916
197: ok 15917
197: ok 15918
197: ok 15919
197: ok 15920
197: ok 15921
197: ok 15922
197: ok 15923
197: ok 15924
197: ok 15925
197: ok 15926
197: ok 15927
197: ok 15928
197: ok 15929
197: ok 15930
197: ok 15931
197: ok 15932
197: ok 15933
197: ok 15934
197: ok 15935
197: ok 15936
197: ok 15937
197: ok 15938
197: ok 15939
197: ok 15940
197: ok 15941
197: ok 15942
197: ok 15943
197: ok 15944
197: ok 15945
197: ok 15946
197: ok 15947
197: ok 15948
197: ok 15949
197: ok 15950
197: ok 15951
197: ok 15952
197: ok 15953
197: ok 15954
197: ok 15955
197: ok 15956
197: ok 15957
197: ok 15958
197: ok 15959
197: ok 15960
197: ok 15961
197: ok 15962
197: ok 15963
197: ok 15964
197: ok 15965
197: ok 15966
197: ok 15967
197: ok 15968
197: ok 15969
197: ok 15970
197: ok 15971
197: ok 15972
197: ok 15973
197: ok 15974
197: ok 15975
197: ok 15976
197: ok 15977
197: ok 15978
197: ok 15979
197: ok 15980
197: ok 15981
197: ok 15982
197: ok 15983
197: ok 15984
197: ok 15985
197: ok 15986
197: ok 15987
197: ok 15988
197: ok 15989
197: ok 15990
197: ok 15991
197: ok 15992
197: ok 15993
197: ok 15994
197: ok 15995
197: ok 15996
197: ok 15997
197: ok 15998
197: ok 15999
197: ok 16000
197: # math: passed testEigenvectors
197: 1..16000
197: # math: all tests are successful
190/229 Test #197: test_math_4 ...................... Passed 1.09 sec
test 198
Start 198: test_mol_1
198: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "mol" "1"
198: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
198: Environment variables:
198: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
198: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
198: Test timeout computed to be: 1500
198: # Unit tests for OBMol
198: ok 1
198: ok 2
198: ok 3
198: ok 4
198: ok 5
198: ok 6
198: ok 7
198: ok 8
198: ok 9
198: ok 10
198: ok 11
198: ok 12
198: ok 13
198: ==============================
198: *** Open Babel Warning in GetSpacedFormula
198: Skipping unknown element with atomic number 200
198: ok 14
198: ok 15 6.245e-15
198: 1..15
191/229 Test #198: test_mol_1 ....................... Passed 0.06 sec
test 199
Start 199: test_pdbreadfile_1
199: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "pdbreadfile" "1"
199: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
199: Environment variables:
199: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
199: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
199: Test timeout computed to be: 1500
199: # Unit tests for OBMol
199: ok 1
199: ok 2!
199: ok 3!
199: ok 4!
199: ok 5!
199: ok 6!
199: ok 7!
199: ok 8!
199: 1..6
192/229 Test #199: test_pdbreadfile_1 ............... Passed 0.18 sec
test 200
Start 200: test_pdbreadfile_2
200: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "pdbreadfile" "2"
200: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
200: Environment variables:
200: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
200: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
200: Test timeout computed to be: 1500
200: ==============================
200: *** Open Babel Warning in parseAtomRecord
200: WARNING: Problems reading a PDB file
200: Problems reading a HETATM or ATOM record.
200: According to the PDB specification,
200: columns 77-78 should contain the element symbol of an atom.
200: but OpenBabel found ' ' (atom 1)
200: ==============================
200: *** Open Babel Warning in parseAtomRecord
200: WARNING: Problems reading a PDB file
200: Problems reading a HETATM or ATOM record.
200: According to the PDB specification,
200: columns 77-78 should contain the element symbol of an atom.
200: but OpenBabel found ' ' (atom 2)
200: ==============================
200: *** Open Babel Warning in parseAtomRecord
200: WARNING: Problems reading a PDB file
200: Problems reading a HETATM or ATOM record.
200: According to the PDB specification,
200: columns 77-78 should contain the element symbol of an atom.
200: but OpenBabel found ' ' (atom 3)
200: ==============================
200: *** Open Babel Warning in parseAtomRecord
200: WARNING: Problems reading a PDB file
200: Problems reading a HETATM or ATOM record.
200: According to the PDB specification,
200: columns 77-78 should contain the element symbol of an atom.
200: but OpenBabel found ' ' (atom 4)
200: ==============================
200: *** Open Babel Warning in parseAtomRecord
200: WARNING: Problems reading a PDB file
200: Problems reading a HETATM or ATOM record.
200: According to the PDB specification,
200: columns 77-78 should contain the element symbol of an atom.
200: but OpenBabel found ' ' (atom 5)
200: ==============================
200: *** Open Babel Warning in parseAtomRecord
200: WARNING: Problems reading a PDB file
200: Problems reading a HETATM or ATOM record.
200: According to the PDB specification,
200: columns 77-78 should contain the element symbol of an atom.
200: but OpenBabel found ' ' (atom 6)
200: ==============================
200: *** Open Babel Warning in parseAtomRecord
200: WARNING: Problems reading a PDB file
200: Problems reading a HETATM or ATOM record.
200: According to the PDB specification,
200: columns 77-78 should contain the element symbol of an atom.
200: but OpenBabel found ' ' (atom 7)
200: ==============================
200: *** Open Babel Warning in parseAtomRecord
200: WARNING: Problems reading a PDB file
200: Problems reading a HETATM or ATOM record.
200: According to the PDB specification,
200: columns 77-78 should contain the element symbol of an atom.
200: but OpenBabel found ' ' (atom 8)
200: ==============================
200: *** Open Babel Warning in parseAtomRecord
200: WARNING: Problems reading a PDB file
200: Problems reading a HETATM or ATOM record.
200: According to the PDB specification,
200: columns 77-78 should contain the element symbol of an atom.
200: but OpenBabel found ' ' (atom 9)
200: ==============================
200: *** Open Babel Warning in parseAtomRecord
200: WARNING: Problems reading a PDB file
200: Problems reading a HETATM or ATOM record.
200: According to the PDB specification,
200: columns 77-78 should contain the element symbol of an atom.
200: but OpenBabel found ' ' (atom 10)
200: ==============================
200: *** Open Babel Warning in parseAtomRecord
200: WARNING: Problems reading a PDB file
200: Problems reading a HETATM or ATOM record.
200: According to the PDB specification,
200: columns 77-78 should contain the element symbol of an atom.
200: but OpenBabel found ' ' (atom 11)
200: ==============================
200: *** Open Babel Warning in parseAtomRecord
200: WARNING: Problems reading a PDB file
200: Problems reading a HETATM or ATOM record.
200: According to the PDB specification,
200: columns 77-78 should contain the element symbol of an atom.
200: but OpenBabel found ' ' (atom 12)
200: ==============================
200: *** Open Babel Warning in parseAtomRecord
200: WARNING: Problems reading a PDB file
200: Problems reading a HETATM or ATOM record.
200: According to the PDB specification,
200: columns 77-78 should contain the element symbol of an atom.
200: but OpenBabel found ' ' (atom 13)
200: ==============================
200: *** Open Babel Warning in parseAtomRecord
200: WARNING: Problems reading a PDB file
200: Problems reading a HETATM or ATOM record.
200: According to the PDB specification,
200: columns 77-78 should contain the element symbol of an atom.
200: but OpenBabel found ' ' (atom 14)
200: ==============================
200: *** Open Babel Warning in parseAtomRecord
200: WARNING: Problems reading a PDB file
200: Problems reading a HETATM or ATOM record.
200: According to the PDB specification,
200: columns 77-78 should contain the element symbol of an atom.
200: but OpenBabel found ' ' (atom 15)
200: ==============================
200: *** Open Babel Warning in parseAtomRecord
200: WARNING: Problems reading a PDB file
200: Problems reading a HETATM or ATOM record.
200: According to the PDB specification,
200: columns 77-78 should contain the element symbol of an atom.
200: but OpenBabel found ' ' (atom 16)
200: ==============================
200: *** Open Babel Warning in parseAtomRecord
200: WARNING: Problems reading a PDB file
200: Problems reading a HETATM or ATOM record.
200: According to the PDB specification,
200: columns 77-78 should contain the element symbol of an atom.
200: but OpenBabel found ' ' (atom 17)
200: ==============================
200: *** Open Babel Warning in parseAtomRecord
200: WARNING: Problems reading a PDB file
200: Problems reading a HETATM or ATOM record.
200: According to the PDB specification,
200: columns 77-78 should contain the element symbol of an atom.
200: but OpenBabel found ' ' (atom 18)
200: ==============================
200: *** Open Babel Warning in parseAtomRecord
200: WARNING: Problems reading a PDB file
200: Problems reading a HETATM or ATOM record.
200: According to the PDB specification,
200: columns 77-78 should contain the element symbol of an atom.
200: but OpenBabel found ' ' (atom 19)
200: ==============================
200: *** Open Babel Warning in parseAtomRecord
200: WARNING: Problems reading a PDB file
200: Problems reading a HETATM or ATOM record.
200: According to the PDB specification,
200: columns 77-78 should contain the element symbol of an atom.
200: but OpenBabel found ' ' (atom 20)
200: ==============================
200: *** Open Babel Warning in parseAtomRecord
200: WARNING: Problems reading a PDB file
200: Problems reading a HETATM or ATOM record.
200: According to the PDB specification,
200: columns 77-78 should contain the element symbol of an atom.
200: but OpenBabel found ' ' (atom 21)
200: ==============================
200: *** Open Babel Warning in parseAtomRecord
200: WARNING: Problems reading a PDB file
200: Problems reading a HETATM or ATOM record.
200: According to the PDB specification,
200: columns 77-78 should contain the element symbol of an atom.
200: but OpenBabel found ' ' (atom 22)
200: # Unit tests for OBMol
200: ok 1
200: ok 2!
200: ok 3!
200: ok 4!
200: ok 5!
200: ok 6!
200: ok 7!
200: ok 8!
200: 1..6
193/229 Test #200: test_pdbreadfile_2 ............... Passed 0.25 sec
test 201
Start 201: test_pdbreadfile_3
201: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "pdbreadfile" "3"
201: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
201: Environment variables:
201: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
201: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
201: Test timeout computed to be: 1500
201: # Unit tests for OBMol
201: ok 1
201: ok 2!
201: ok 3!
201: ok 4!
201: ok 5!
201: ok 6!
201: ok 7!
201: ok 8!
201: 1..6
194/229 Test #201: test_pdbreadfile_3 ............... Passed 0.29 sec
test 202
Start 202: test_pdbreadfile_4
202: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "pdbreadfile" "4"
202: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
202: Environment variables:
202: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
202: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
202: Test timeout computed to be: 1500
202: ==============================
202: *** Open Babel Warning in parseAtomRecord
202: WARNING: Problems reading a PDB file
202: Problems reading a HETATM or ATOM record.
202: According to the PDB specification,
202: columns 77-78 should contain the element symbol of an atom.
202: but OpenBabel found ' ' (atom 1)
202: ==============================
202: *** Open Babel Warning in parseAtomRecord
202: WARNING: Problems reading a PDB file
202: Problems reading a HETATM or ATOM record.
202: According to the PDB specification,
202: columns 77-78 should contain the element symbol of an atom.
202: but OpenBabel found ' ' (atom 2)
202: ==============================
202: *** Open Babel Warning in parseAtomRecord
202: WARNING: Problems reading a PDB file
202: Problems reading a HETATM or ATOM record.
202: According to the PDB specification,
202: columns 77-78 should contain the element symbol of an atom.
202: but OpenBabel found ' ' (atom 3)
202: ==============================
202: *** Open Babel Warning in parseAtomRecord
202: WARNING: Problems reading a PDB file
202: Problems reading a HETATM or ATOM record.
202: According to the PDB specification,
202: columns 77-78 should contain the element symbol of an atom.
202: but OpenBabel found ' ' (atom 4)
202: ==============================
202: *** Open Babel Warning in parseAtomRecord
202: WARNING: Problems reading a PDB file
202: Problems reading a HETATM or ATOM record.
202: According to the PDB specification,
202: columns 77-78 should contain the element symbol of an atom.
202: but OpenBabel found ' ' (atom 5)
202: ==============================
202: *** Open Babel Warning in parseAtomRecord
202: WARNING: Problems reading a PDB file
202: Problems reading a HETATM or ATOM record.
202: According to the PDB specification,
202: columns 77-78 should contain the element symbol of an atom.
202: but OpenBabel found ' ' (atom 6)
202: ==============================
202: *** Open Babel Warning in parseAtomRecord
202: WARNING: Problems reading a PDB file
202: Problems reading a HETATM or ATOM record.
202: According to the PDB specification,
202: columns 77-78 should contain the element symbol of an atom.
202: but OpenBabel found ' ' (atom 7)
202: ==============================
202: *** Open Babel Warning in parseAtomRecord
202: WARNING: Problems reading a PDB file
202: Problems reading a HETATM or ATOM record.
202: According to the PDB specification,
202: columns 77-78 should contain the element symbol of an atom.
202: but OpenBabel found ' ' (atom 8)
202: ==============================
202: *** Open Babel Warning in parseAtomRecord
202: WARNING: Problems reading a PDB file
202: Problems reading a HETATM or ATOM record.
202: According to the PDB specification,
202: columns 77-78 should contain the element symbol of an atom.
202: but OpenBabel found ' ' (atom 9)
202: ==============================
202: *** Open Babel Warning in parseAtomRecord
202: WARNING: Problems reading a PDB file
202: Problems reading a HETATM or ATOM record.
202: According to the PDB specification,
202: columns 77-78 should contain the element symbol of an atom.
202: but OpenBabel found ' ' (atom 10)
202: ==============================
202: *** Open Babel Warning in parseAtomRecord
202: WARNING: Problems reading a PDB file
202: Problems reading a HETATM or ATOM record.
202: According to the PDB specification,
202: columns 77-78 should contain the element symbol of an atom.
202: but OpenBabel found ' ' (atom 11)
202: ==============================
202: *** Open Babel Warning in parseAtomRecord
202: WARNING: Problems reading a PDB file
202: Problems reading a HETATM or ATOM record.
202: According to the PDB specification,
202: columns 77-78 should contain the element symbol of an atom.
202: but OpenBabel found ' ' (atom 12)
202: ==============================
202: *** Open Babel Warning in parseAtomRecord
202: WARNING: Problems reading a PDB file
202: Problems reading a HETATM or ATOM record.
202: According to the PDB specification,
202: columns 77-78 should contain the element symbol of an atom.
202: but OpenBabel found ' ' (atom 13)
202: ==============================
202: *** Open Babel Warning in parseAtomRecord
202: WARNING: Problems reading a PDB file
202: Problems reading a HETATM or ATOM record.
202: According to the PDB specification,
202: columns 77-78 should contain the element symbol of an atom.
202: but OpenBabel found ' ' (atom 14)
202: ==============================
202: *** Open Babel Warning in parseAtomRecord
202: WARNING: Problems reading a PDB file
202: Problems reading a HETATM or ATOM record.
202: According to the PDB specification,
202: columns 77-78 should contain the element symbol of an atom.
202: but OpenBabel found ' ' (atom 15)
202: ==============================
202: *** Open Babel Warning in parseAtomRecord
202: WARNING: Problems reading a PDB file
202: Problems reading a HETATM or ATOM record.
202: According to the PDB specification,
202: columns 77-78 should contain the element symbol of an atom.
202: but OpenBabel found ' ' (atom 16)
202: ==============================
202: *** Open Babel Warning in parseAtomRecord
202: WARNING: Problems reading a PDB file
202: Problems reading a HETATM or ATOM record.
202: According to the PDB specification,
202: columns 77-78 should contain the element symbol of an atom.
202: but OpenBabel found ' ' (atom 17)
202: ==============================
202: *** Open Babel Warning in parseAtomRecord
202: WARNING: Problems reading a PDB file
202: Problems reading a HETATM or ATOM record.
202: According to the PDB specification,
202: columns 77-78 should contain the element symbol of an atom.
202: but OpenBabel found ' ' (atom 18)
202: ==============================
202: *** Open Babel Warning in parseAtomRecord
202: WARNING: Problems reading a PDB file
202: Problems reading a HETATM or ATOM record.
202: According to the PDB specification,
202: columns 77-78 should contain the element symbol of an atom.
202: but OpenBabel found ' ' (atom 19)
202: ==============================
202: *** Open Babel Warning in parseAtomRecord
202: WARNING: Problems reading a PDB file
202: Problems reading a HETATM or ATOM record.
202: According to the PDB specification,
202: columns 77-78 should contain the element symbol of an atom.
202: but OpenBabel found ' ' (atom 20)
202: ==============================
202: *** Open Babel Warning in parseAtomRecord
202: WARNING: Problems reading a PDB file
202: Problems reading a HETATM or ATOM record.
202: According to the PDB specification,
202: columns 77-78 should contain the element symbol of an atom.
202: but OpenBabel found ' ' (atom 21)
202: ==============================
202: *** Open Babel Warning in parseAtomRecord
202: WARNING: Problems reading a PDB file
202: Problems reading a HETATM or ATOM record.
202: According to the PDB specification,
202: columns 77-78 should contain the element symbol of an atom.
202: but OpenBabel found ' ' (atom 22)
202: # Unit tests for OBMol
202: ok 1
202: ok 2!
202: ok 3!
202: ok 4!
202: ok 5!
202: ok 6!
202: ok 7!
202: ok 8!
202: 1..6
195/229 Test #202: test_pdbreadfile_4 ............... Passed 0.37 sec
test 203
Start 203: test_phmodel_1
203: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "phmodel" "1"
203: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
203: Environment variables:
203: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
203: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
203: Test timeout computed to be: 1500
203: # Asp
203: #pH = 1.0 : [NH3+]C(CC(=O)O)C(=O)O
203: ok 1
203: #pH = 3.9 : [NH3+]C(CC(=O)[O-])C(=O)O
203: ok 2
203: #pH = 7.4 : [NH3+]C(CC(=O)[O-])C(=O)[O-]
203: ok 3
203: #pH = 13.0 : NC(CC(=O)[O-])C(=O)[O-]
203: ok 4
203: # Glu
203: #pH = 1.0 : [NH3+]C(CCC(=O)O)C(=O)O
203: ok 5
203: #pH = 4.15 : [NH3+]C(CCC(=O)[O-])C(=O)[O-]
203: #pH = 7.4 : [NH3+]C(CCC(=O)[O-])C(=O)[O-]
203: ok 6
203: #pH = 13.0 : NC(CCC(=O)[O-])C(=O)[O-]
203: ok 7
203: # His
203: #pH = 1.0 : [NH3+]C(Cc1[nH+]c[nH]c1)C(=O)O
203: ok 8
203: #pH = 5.0 : [NH3+]C(Cc1[nH+]c[nH]c1)C(=O)[O-]
203: ok 9
203: #pH = 7.4 : [NH3+]C(Cc1nc[nH]c1)C(=O)[O-]
203: ok 10
203: #pH = 13.0 : NC(Cc1nc[nH]c1)C(=O)[O-]
203: ok 11
203: # Lys
203: #pH = 1.0 : [NH3+]C(CCCC[NH3+])C(=O)O
203: ok 12
203: #pH = 7.4 : [NH3+]C(CCCC[NH3+])C(=O)[O-]
203: ok 13
203: #pH = 9.0 : [NH3+]C(CCCC[NH3+])C(=O)[O-]
203: #pH = 13.0 : NC(CCCCN)C(=O)[O-]
203: ok 14
203: # Tyr
203: #pH = 1.0 : [NH3+]C(Cc1ccc(O)cc1)C(=O)O
203: ok 15
203: #pH = 7.4 : [NH3+]C(Cc1ccc(O)cc1)C(=O)[O-]
203: ok 16
203: #pH = 10.05 : NC(Cc1ccc(O)cc1)C(=O)[O-]
203: ok 17
203: #pH = 13.0 : NC(Cc1ccc([O-])cc1)C(=O)[O-]
203: ok 18
203: # Arg
203: #pH = 1.0 : [NH3+]C(CCCNC(=[NH2+])N)C(=O)O
203: ok 19
203: #pH = 7.4 : [NH3+]C(CCCNC(=[NH2+])N)C(=O)[O-]
203: ok 20
203: #pH = 11.0 : NC(CCCNC(=[NH2+])N)C(=O)[O-]
203: ok 21
203: #pH = 13.0 : NC(CCCNC(=N)N)C(=O)[O-]
203: ok 22
203: # Gly-Gly
203: #pH = 1.0 : [NH3+]CC(=O)NCC(=O)O
203: ok 23
203: #pH = 7.4 : [NH3+]CC(=O)NCC(=O)[O-]
203: ok 24
203: #pH = 13.0 : NCC(=O)NCC(=O)[O-]
203: ok 25
203: 1..25
196/229 Test #203: test_phmodel_1 ................... Passed 0.48 sec
test 204
Start 204: test_residue_1
204: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "residue" "1"
204: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
204: Environment variables:
204: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
204: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
204: Test timeout computed to be: 1500
204: # Unit tests for OBResidue
204: ok 1
204: ok 2
204: ok 3
204: ok 4 # ALA
204: ok 5 # ARG
204: ok 6 # ASN
204: ok 7 # ASP
204: ok 8 # CYS
204: ok 9 # GLU
204: ok 10 # GLN
204: ok 11 # GLY
204: ok 12 # HIS
204: ok 13 # ILE
204: ok 14 # LEU
204: ok 15 # LYS
204: ok 16 # MET
204: ok 17 # PHE
204: ok 18 # PRO
204: ok 19 # SER
204: ok 20 # THR
204: ok 21 # TRP
204: ok 22 # TYR
204: ok 23 # VAL
204: ok 24 # A
204: ok 25 # C
204: ok 26 # G
204: ok 27 # T
204: ok 28 # U
204: ==============================
204: *** Open Babel Warning in ParseSmiles
204: Failed to kekulize aromatic SMILES
204:
204: ok 29 # found ligand, not residue c1ccccc1
204: ok 30 # found ligand, not residue c1cccn[H]1
204: ok 31 # found ligand, not residue CC(=O)CCN
204: ok 32 # ALA VAL
204: ok 33 # CYS LEU
204: 1..33
197/229 Test #204: test_residue_1 ................... Passed 0.28 sec
test 205
Start 205: test_ringtest_1
205: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ringtest" "1"
205: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
205: Environment variables:
205: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
205: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
205: Test timeout computed to be: 1500
205: # Testing ring perception...
205: ok 1 # correct ring bond data
205: ok 2 # correct ring bond data
205: ok 3 # correct ring bond data
205: ok 4 # correct ring bond data
205: ok 5 # correct ring bond data
205: ok 6 # correct ring bond data
205: ok 7 # correct ring bond data
205: ok 8 # correct ring bond data
205: ok 9 # correct ring bond data
205: ok 10 # correct ring bond data
205: ok 11 # correct ring bond data
205: ok 12 # correct ring bond data
205: ok 13 # correct ring bond data
205: ok 14 # SSSR size matches reference
205: ok 15 # correct SSSR count
205: ok 16 # ring membership passed
205: ok 17 # correct SSSR count
205: ok 18 # ring membership passed
205: ok 19 # correct SSSR count
205: ok 20 # ring membership passed
205: ok 21 # correct SSSR count
205: ok 22 # ring membership passed
205: ok 23 # correct SSSR count
205: ok 24 # ring membership passed
205: ok 25 # correct SSSR count
205: ok 26 # ring membership passed
205: ok 27 # correct SSSR count
205: ok 28 # ring membership passed
205: ok 29 # correct SSSR count
205: ok 30 # ring membership passed
205: ok 31 # correct SSSR count
205: ok 32 # ring membership passed
205: ok 33 # correct SSSR count
205: ok 34 # ring membership passed
205: ok 35 # correct SSSR count
205: ok 36 # ring membership passed
205: ok 37 # correct SSSR count
205: ok 38 # ring membership passed
205: ok 39 # correct ring bond data
205: ok 40 # correct ring bond data
205: ok 41 # correct ring bond data
205: ok 42 # correct ring bond data
205: ok 43 # correct ring bond data
205: ok 44 # correct ring bond data
205: ok 45 # correct ring bond data
205: ok 46 # correct ring bond data
205: ok 47 # correct ring bond data
205: ok 48 # correct ring bond data
205: ok 49 # correct ring bond data
205: ok 50 # correct ring bond data
205: ok 51 # correct ring bond data
205: ok 52 # correct ring bond data
205: ok 53 # correct ring bond data
205: ok 54 # SSSR size matches reference
205: ok 55 # correct SSSR count
205: ok 56 # ring membership passed
205: ok 57 # correct SSSR count
205: ok 58 # ring membership passed
205: ok 59 # correct SSSR count
205: ok 60 # ring membership passed
205: ok 61 # correct SSSR count
205: ok 62 # ring membership passed
205: ok 63 # correct SSSR count
205: ok 64 # ring membership passed
205: ok 65 # correct SSSR count
205: ok 66 # ring membership passed
205: ok 67 # correct SSSR count
205: ok 68 # ring membership passed
205: ok 69 # correct SSSR count
205: ok 70 # ring membership passed
205: ok 71 # correct SSSR count
205: ok 72 # ring membership passed
205: ok 73 # correct SSSR count
205: ok 74 # ring membership passed
205: ok 75 # correct SSSR count
205: ok 76 # ring membership passed
205: ok 77 # correct SSSR count
205: ok 78 # ring membership passed
205: ok 79 # correct SSSR count
205: ok 80 # ring membership passed
205: ok 81 # correct SSSR count
205: ok 82 # ring membership passed
205: ok 83 # correct ring bond data
205: ok 84 # correct ring bond data
205: ok 85 # correct ring bond data
205: ok 86 # correct ring bond data
205: ok 87 # correct ring bond data
205: ok 88 # correct ring bond data
205: ok 89 # correct ring bond data
205: ok 90 # correct ring bond data
205: ok 91 # correct ring bond data
205: ok 92 # correct ring bond data
205: ok 93 # SSSR size matches reference
205: ok 94 # correct SSSR count
205: ok 95 # ring membership passed
205: ok 96 # correct SSSR count
205: ok 97 # ring membership passed
205: ok 98 # correct SSSR count
205: ok 99 # ring membership passed
205: ok 100 # correct SSSR count
205: ok 101 # ring membership passed
205: ok 102 # correct SSSR count
205: ok 103 # ring membership passed
205: ok 104 # correct SSSR count
205: ok 105 # ring membership passed
205: ok 106 # correct SSSR count
205: ok 107 # ring membership passed
205: ok 108 # correct SSSR count
205: ok 109 # ring membership passed
205: ok 110 # correct SSSR count
205: ok 111 # ring membership passed
205: ok 112 # correct SSSR count
205: ok 113 # ring membership passed
205: ok 114 # correct ring bond data
205: ok 115 # correct ring bond data
205: ok 116 # correct ring bond data
205: ok 117 # correct ring bond data
205: ok 118 # correct ring bond data
205: ok 119 # correct ring bond data
205: ok 120 # correct ring bond data
205: ok 121 # correct ring bond data
205: ok 122 # correct ring bond data
205: ok 123 # correct ring bond data
205: ok 124 # correct ring bond data
205: ok 125 # correct ring bond data
205: ok 126 # correct ring bond data
205: ok 127 # correct ring bond data
205: ok 128 # correct ring bond data
205: ok 129 # correct ring bond data
205: ok 130 # correct ring bond data
205: ok 131 # correct ring bond data
205: ok 132 # correct ring bond data
205: ok 133 # correct ring bond data
205: ok 134 # correct ring bond data
205: ok 135 # correct ring bond data
205: ok 136 # correct ring bond data
205: ok 137 # correct ring bond data
205: ok 138 # SSSR size matches reference
205: ok 139 # correct SSSR count
205: ok 140 # ring membership passed
205: ok 141 # correct SSSR count
205: ok 142 # ring membership passed
205: ok 143 # correct SSSR count
205: ok 144 # ring membership passed
205: ok 145 # correct SSSR count
205: ok 146 # ring membership passed
205: ok 147 # correct SSSR count
205: ok 148 # ring membership passed
205: ok 149 # correct SSSR count
205: ok 150 # ring membership passed
205: ok 151 # correct SSSR count
205: ok 152 # ring membership passed
205: ok 153 # correct SSSR count
205: ok 154 # ring membership passed
205: ok 155 # correct SSSR count
205: ok 156 # ring membership passed
205: ok 157 # correct SSSR count
205: ok 158 # ring membership passed
205: ok 159 # correct SSSR count
205: ok 160 # ring membership passed
205: ok 161 # correct SSSR count
205: ok 162 # ring membership passed
205: ok 163 # correct SSSR count
205: ok 164 # ring membership passed
205: ok 165 # correct SSSR count
205: ok 166 # ring membership passed
205: ok 167 # correct SSSR count
205: ok 168 # ring membership passed
205: ok 169 # correct SSSR count
205: ok 170 # ring membership passed
205: ok 171 # correct SSSR count
205: ok 172 # ring membership passed
205: ok 173 # correct SSSR count
205: ok 174 # ring membership passed
205: ok 175 # correct SSSR count
205: ok 176 # ring membership passed
205: ok 177 # correct SSSR count
205: ok 178 # ring membership passed
205: ok 179 # correct SSSR count
205: ok 180 # ring membership passed
205: ok 181 # correct SSSR count
205: ok 182 # ring membership passed
205: ok 183 # correct ring bond data
205: ok 184 # correct ring bond data
205: ok 185 # correct ring bond data
205: ok 186 # correct ring bond data
205: ok 187 # correct ring bond data
205: ok 188 # correct ring bond data
205: ok 189 # correct ring bond data
205: ok 190 # correct ring bond data
205: ok 191 # correct ring bond data
205: ok 192 # correct ring bond data
205: ok 193 # correct ring bond data
205: ok 194 # correct ring bond data
205: ok 195 # correct ring bond data
205: ok 196 # correct ring bond data
205: ok 197 # correct ring bond data
205: ok 198 # correct ring bond data
205: ok 199 # correct ring bond data
205: ok 200 # correct ring bond data
205: ok 201 # correct ring bond data
205: ok 202 # correct ring bond data
205: ok 203 # correct ring bond data
205: ok 204 # correct ring bond data
205: ok 205 # correct ring bond data
205: ok 206 # correct ring bond data
205: ok 207 # SSSR size matches reference
205: ok 208 # correct SSSR count
205: ok 209 # ring membership passed
205: ok 210 # correct SSSR count
205: ok 211 # ring membership passed
205: ok 212 # correct SSSR count
205: ok 213 # ring membership passed
205: ok 214 # correct SSSR count
205: ok 215 # ring membership passed
205: ok 216 # correct SSSR count
205: ok 217 # ring membership passed
205: ok 218 # correct SSSR count
205: ok 219 # ring membership passed
205: ok 220 # correct SSSR count
205: ok 221 # ring membership passed
205: ok 222 # correct SSSR count
205: ok 223 # ring membership passed
205: ok 224 # correct SSSR count
205: ok 225 # ring membership passed
205: ok 226 # correct SSSR count
205: ok 227 # ring membership passed
205: ok 228 # correct SSSR count
205: ok 229 # ring membership passed
205: ok 230 # correct SSSR count
205: ok 231 # ring membership passed
205: ok 232 # correct SSSR count
205: ok 233 # ring membership passed
205: ok 234 # correct SSSR count
205: ok 235 # ring membership passed
205: ok 236 # correct SSSR count
205: ok 237 # ring membership passed
205: ok 238 # correct SSSR count
205: ok 239 # ring membership passed
205: ok 240 # correct SSSR count
205: ok 241 # ring membership passed
205: ok 242 # correct SSSR count
205: ok 243 # ring membership passed
205: ok 244 # correct SSSR count
205: ok 245 # ring membership passed
205: ok 246 # correct SSSR count
205: ok 247 # ring membership passed
205: ok 248 # correct SSSR count
205: ok 249 # ring membership passed
205: ok 250 # correct SSSR count
205: ok 251 # ring membership passed
205: ok 252 # correct ring bond data
205: ok 253 # correct ring bond data
205: ok 254 # correct ring bond data
205: ok 255 # correct ring bond data
205: ok 256 # correct ring bond data
205: ok 257 # correct ring bond data
205: ok 258 # correct ring bond data
205: ok 259 # correct ring bond data
205: ok 260 # correct ring bond data
205: ok 261 # correct ring bond data
205: ok 262 # correct ring bond data
205: ok 263 # correct ring bond data
205: ok 264 # correct ring bond data
205: ok 265 # correct ring bond data
205: ok 266 # correct ring bond data
205: ok 267 # correct ring bond data
205: ok 268 # correct ring bond data
205: ok 269 # correct ring bond data
205: ok 270 # correct ring bond data
205: ok 271 # correct ring bond data
205: ok 272 # correct ring bond data
205: ok 273 # correct ring bond data
205: ok 274 # correct ring bond data
205: ok 275 # correct ring bond data
205: ok 276 # correct ring bond data
205: ok 277 # SSSR size matches reference
205: ok 278 # correct SSSR count
205: ok 279 # ring membership passed
205: ok 280 # correct SSSR count
205: ok 281 # ring membership passed
205: ok 282 # correct SSSR count
205: ok 283 # ring membership passed
205: ok 284 # correct SSSR count
205: ok 285 # ring membership passed
205: ok 286 # correct SSSR count
205: ok 287 # ring membership passed
205: ok 288 # correct SSSR count
205: ok 289 # ring membership passed
205: ok 290 # correct SSSR count
205: ok 291 # ring membership passed
205: ok 292 # correct SSSR count
205: ok 293 # ring membership passed
205: ok 294 # correct SSSR count
205: ok 295 # ring membership passed
205: ok 296 # correct SSSR count
205: ok 297 # ring membership passed
205: ok 298 # correct SSSR count
205: ok 299 # ring membership passed
205: ok 300 # correct SSSR count
205: ok 301 # ring membership passed
205: ok 302 # correct SSSR count
205: ok 303 # ring membership passed
205: ok 304 # correct SSSR count
205: ok 305 # ring membership passed
205: ok 306 # correct SSSR count
205: ok 307 # ring membership passed
205: ok 308 # correct SSSR count
205: ok 309 # ring membership passed
205: ok 310 # correct SSSR count
205: ok 311 # ring membership passed
205: ok 312 # correct SSSR count
205: ok 313 # ring membership passed
205: ok 314 # correct SSSR count
205: ok 315 # ring membership passed
205: ok 316 # correct SSSR count
205: ok 317 # ring membership passed
205: ok 318 # correct SSSR count
205: ok 319 # ring membership passed
205: ok 320 # correct SSSR count
205: ok 321 # ring membership passed
205: ok 322 # correct SSSR count
205: ok 323 # ring membership passed
205: ok 324 # correct ring bond data
205: ok 325 # correct ring bond data
205: ok 326 # correct ring bond data
205: ok 327 # correct ring bond data
205: ok 328 # correct ring bond data
205: ok 329 # correct ring bond data
205: ok 330 # correct ring bond data
205: ok 331 # SSSR size matches reference
205: ok 332 # correct SSSR count
205: ok 333 # ring membership passed
205: ok 334 # correct SSSR count
205: ok 335 # ring membership passed
205: ok 336 # correct SSSR count
205: ok 337 # ring membership passed
205: ok 338 # correct SSSR count
205: ok 339 # ring membership passed
205: ok 340 # correct SSSR count
205: ok 341 # ring membership passed
205: ok 342 # correct SSSR count
205: ok 343 # ring membership passed
205: ok 344 # correct SSSR count
205: ok 345 # ring membership passed
205: ok 346 # correct SSSR count
205: ok 347 # ring membership passed
205: ok 348 # correct ring bond data
205: ok 349 # correct ring bond data
205: ok 350 # correct ring bond data
205: ok 351 # correct ring bond data
205: ok 352 # correct ring bond data
205: ok 353 # correct ring bond data
205: ok 354 # correct ring bond data
205: ok 355 # correct ring bond data
205: ok 356 # correct ring bond data
205: ok 357 # correct ring bond data
205: ok 358 # correct ring bond data
205: ok 359 # correct ring bond data
205: ok 360 # correct ring bond data
205: ok 361 # correct ring bond data
205: ok 362 # correct ring bond data
205: ok 363 # correct ring bond data
205: ok 364 # correct ring bond data
205: ok 365 # correct ring bond data
205: ok 366 # correct ring bond data
205: ok 367 # correct ring bond data
205: ok 368 # correct ring bond data
205: ok 369 # correct ring bond data
205: ok 370 # correct ring bond data
205: ok 371 # SSSR size matches reference
205: ok 372 # correct SSSR count
205: ok 373 # ring membership passed
205: ok 374 # correct SSSR count
205: ok 375 # ring membership passed
205: ok 376 # correct SSSR count
205: ok 377 # ring membership passed
205: ok 378 # correct SSSR count
205: ok 379 # ring membership passed
205: ok 380 # correct SSSR count
205: ok 381 # ring membership passed
205: ok 382 # correct SSSR count
205: ok 383 # ring membership passed
205: ok 384 # correct SSSR count
205: ok 385 # ring membership passed
205: ok 386 # correct SSSR count
205: ok 387 # ring membership passed
205: ok 388 # correct SSSR count
205: ok 389 # ring membership passed
205: ok 390 # correct SSSR count
205: ok 391 # ring membership passed
205: ok 392 # correct SSSR count
205: ok 393 # ring membership passed
205: ok 394 # correct SSSR count
205: ok 395 # ring membership passed
205: ok 396 # correct SSSR count
205: ok 397 # ring membership passed
205: ok 398 # correct SSSR count
205: ok 399 # ring membership passed
205: ok 400 # correct SSSR count
205: ok 401 # ring membership passed
205: ok 402 # correct SSSR count
205: ok 403 # ring membership passed
205: ok 404 # correct SSSR count
205: ok 405 # ring membership passed
205: ok 406 # correct SSSR count
205: ok 407 # ring membership passed
205: ok 408 # correct SSSR count
205: ok 409 # ring membership passed
205: ok 410 # correct SSSR count
205: ok 411 # ring membership passed
205: ok 412 # correct SSSR count
205: ok 413 # ring membership passed
205: ok 414 # correct ring bond data
205: ok 415 # correct ring bond data
205: ok 416 # correct ring bond data
205: ok 417 # correct ring bond data
205: ok 418 # correct ring bond data
205: ok 419 # correct ring bond data
205: ok 420 # correct ring bond data
205: ok 421 # correct ring bond data
205: ok 422 # correct ring bond data
205: ok 423 # correct ring bond data
205: ok 424 # SSSR size matches reference
205: ok 425 # correct SSSR count
205: ok 426 # ring membership passed
205: ok 427 # correct SSSR count
205: ok 428 # ring membership passed
205: ok 429 # correct SSSR count
205: ok 430 # ring membership passed
205: ok 431 # correct SSSR count
205: ok 432 # ring membership passed
205: ok 433 # correct SSSR count
205: ok 434 # ring membership passed
205: ok 435 # correct SSSR count
205: ok 436 # ring membership passed
205: ok 437 # correct SSSR count
205: ok 438 # ring membership passed
205: ok 439 # correct SSSR count
205: ok 440 # ring membership passed
205: ok 441 # correct SSSR count
205: ok 442 # ring membership passed
205: ok 443 # correct SSSR count
205: ok 444 # ring membership passed
205: ok 445 # correct ring bond data
205: ok 446 # correct ring bond data
205: ok 447 # correct ring bond data
205: ok 448 # correct ring bond data
205: ok 449 # correct ring bond data
205: ok 450 # correct ring bond data
205: ok 451 # correct ring bond data
205: ok 452 # correct ring bond data
205: ok 453 # correct ring bond data
205: ok 454 # correct ring bond data
205: ok 455 # correct ring bond data
205: ok 456 # correct ring bond data
205: ok 457 # correct ring bond data
205: ok 458 # correct ring bond data
205: ok 459 # SSSR size matches reference
205: ok 460 # correct SSSR count
205: ok 461 # ring membership passed
205: ok 462 # correct SSSR count
205: ok 463 # ring membership passed
205: ok 464 # correct SSSR count
205: ok 465 # ring membership passed
205: ok 466 # correct SSSR count
205: ok 467 # ring membership passed
205: ok 468 # correct SSSR count
205: ok 469 # ring membership passed
205: ok 470 # correct SSSR count
205: ok 471 # ring membership passed
205: ok 472 # correct SSSR count
205: ok 473 # ring membership passed
205: ok 474 # correct SSSR count
205: ok 475 # ring membership passed
205: ok 476 # correct SSSR count
205: ok 477 # ring membership passed
205: ok 478 # correct SSSR count
205: ok 479 # ring membership passed
205: ok 480 # correct SSSR count
205: ok 481 # ring membership passed
205: ok 482 # correct SSSR count
205: ok 483 # ring membership passed
205: ok 484 # correct SSSR count
205: ok 485 # ring membership passed
205: ok 486 # correct ring bond data
205: ok 487 # correct ring bond data
205: ok 488 # correct ring bond data
205: ok 489 # correct ring bond data
205: ok 490 # correct ring bond data
205: ok 491 # correct ring bond data
205: ok 492 # correct ring bond data
205: ok 493 # correct ring bond data
205: ok 494 # correct ring bond data
205: ok 495 # correct ring bond data
205: ok 496 # correct ring bond data
205: ok 497 # correct ring bond data
205: ok 498 # correct ring bond data
205: ok 499 # correct ring bond data
205: ok 500 # correct ring bond data
205: ok 501 # correct ring bond data
205: ok 502 # SSSR size matches reference
205: ok 503 # correct SSSR count
205: ok 504 # ring membership passed
205: ok 505 # correct SSSR count
205: ok 506 # ring membership passed
205: ok 507 # correct SSSR count
205: ok 508 # ring membership passed
205: ok 509 # correct SSSR count
205: ok 510 # ring membership passed
205: ok 511 # correct SSSR count
205: ok 512 # ring membership passed
205: ok 513 # correct SSSR count
205: ok 514 # ring membership passed
205: ok 515 # correct SSSR count
205: ok 516 # ring membership passed
205: ok 517 # correct SSSR count
205: ok 518 # ring membership passed
205: ok 519 # correct SSSR count
205: ok 520 # ring membership passed
205: ok 521 # correct SSSR count
205: ok 522 # ring membership passed
205: ok 523 # correct SSSR count
205: ok 524 # ring membership passed
205: ok 525 # correct SSSR count
205: ok 526 # ring membership passed
205: ok 527 # correct SSSR count
205: ok 528 # ring membership passed
205: ok 529 # correct SSSR count
205: ok 530 # ring membership passed
205: ok 531 # correct SSSR count
205: ok 532 # ring membership passed
205: ok 533 # correct ring bond data
205: ok 534 # correct ring bond data
205: ok 535 # correct ring bond data
205: ok 536 # correct ring bond data
205: ok 537 # correct ring bond data
205: ok 538 # correct ring bond data
205: ok 539 # correct ring bond data
205: ok 540 # correct ring bond data
205: ok 541 # correct ring bond data
205: ok 542 # correct ring bond data
205: ok 543 # correct ring bond data
205: ok 544 # correct ring bond data
205: ok 545 # correct ring bond data
205: ok 546 # correct ring bond data
205: ok 547 # correct ring bond data
205: ok 548 # SSSR size matches reference
205: ok 549 # correct SSSR count
205: ok 550 # ring membership passed
205: ok 551 # correct SSSR count
205: ok 552 # ring membership passed
205: ok 553 # correct SSSR count
205: ok 554 # ring membership passed
205: ok 555 # correct SSSR count
205: ok 556 # ring membership passed
205: ok 557 # correct SSSR count
205: ok 558 # ring membership passed
205: ok 559 # correct SSSR count
205: ok 560 # ring membership passed
205: ok 561 # correct SSSR count
205: ok 562 # ring membership passed
205: ok 563 # correct SSSR count
205: ok 564 # ring membership passed
205: ok 565 # correct SSSR count
205: ok 566 # ring membership passed
205: ok 567 # correct SSSR count
205: ok 568 # ring membership passed
205: ok 569 # correct SSSR count
205: ok 570 # ring membership passed
205: ok 571 # correct SSSR count
205: ok 572 # ring membership passed
205: ok 573 # correct SSSR count
205: ok 574 # ring membership passed
205: ok 575 # correct SSSR count
205: ok 576 # ring membership passed
205: ok 577 # correct ring bond data
205: ok 578 # correct ring bond data
205: ok 579 # correct ring bond data
205: ok 580 # correct ring bond data
205: ok 581 # correct ring bond data
205: ok 582 # correct ring bond data
205: ok 583 # correct ring bond data
205: ok 584 # correct ring bond data
205: ok 585 # correct ring bond data
205: ok 586 # correct ring bond data
205: ok 587 # correct ring bond data
205: ok 588 # correct ring bond data
205: ok 589 # correct ring bond data
205: ok 590 # correct ring bond data
205: ok 591 # correct ring bond data
205: ok 592 # correct ring bond data
205: ok 593 # SSSR size matches reference
205: ok 594 # correct SSSR count
205: ok 595 # ring membership passed
205: ok 596 # correct SSSR count
205: ok 597 # ring membership passed
205: ok 598 # correct SSSR count
205: ok 599 # ring membership passed
205: ok 600 # correct SSSR count
205: ok 601 # ring membership passed
205: ok 602 # correct SSSR count
205: ok 603 # ring membership passed
205: ok 604 # correct SSSR count
205: ok 605 # ring membership passed
205: ok 606 # correct SSSR count
205: ok 607 # ring membership passed
205: ok 608 # correct SSSR count
205: ok 609 # ring membership passed
205: ok 610 # correct SSSR count
205: ok 611 # ring membership passed
205: ok 612 # correct SSSR count
205: ok 613 # ring membership passed
205: ok 614 # correct SSSR count
205: ok 615 # ring membership passed
205: ok 616 # correct SSSR count
205: ok 617 # ring membership passed
205: ok 618 # correct SSSR count
205: ok 619 # ring membership passed
205: ok 620 # correct SSSR count
205: ok 621 # ring membership passed
205: ok 622 # correct SSSR count
205: ok 623 # ring membership passed
205: ok 624 # correct ring bond data
205: ok 625 # correct ring bond data
205: ok 626 # correct ring bond data
205: ok 627 # correct ring bond data
205: ok 628 # correct ring bond data
205: ok 629 # correct ring bond data
205: ok 630 # correct ring bond data
205: ok 631 # correct ring bond data
205: ok 632 # correct ring bond data
205: ok 633 # correct ring bond data
205: ok 634 # correct ring bond data
205: ok 635 # correct ring bond data
205: ok 636 # correct ring bond data
205: ok 637 # correct ring bond data
205: ok 638 # correct ring bond data
205: ok 639 # correct ring bond data
205: ok 640 # correct ring bond data
205: ok 641 # SSSR size matches reference
205: ok 642 # correct SSSR count
205: ok 643 # ring membership passed
205: ok 644 # correct SSSR count
205: ok 645 # ring membership passed
205: ok 646 # correct SSSR count
205: ok 647 # ring membership passed
205: ok 648 # correct SSSR count
205: ok 649 # ring membership passed
205: ok 650 # correct SSSR count
205: ok 651 # ring membership passed
205: ok 652 # correct SSSR count
205: ok 653 # ring membership passed
205: ok 654 # correct SSSR count
205: ok 655 # ring membership passed
205: ok 656 # correct SSSR count
205: ok 657 # ring membership passed
205: ok 658 # correct SSSR count
205: ok 659 # ring membership passed
205: ok 660 # correct SSSR count
205: ok 661 # ring membership passed
205: ok 662 # correct SSSR count
205: ok 663 # ring membership passed
205: ok 664 # correct SSSR count
205: ok 665 # ring membership passed
205: ok 666 # correct SSSR count
205: ok 667 # ring membership passed
205: ok 668 # correct SSSR count
205: ok 669 # ring membership passed
205: ok 670 # correct SSSR count
205: ok 671 # ring membership passed
205: ok 672 # correct SSSR count
205: ok 673 # ring membership passed
205: ok 674 # correct ring bond data
205: ok 675 # correct ring bond data
205: ok 676 # correct ring bond data
205: ok 677 # correct ring bond data
205: ok 678 # correct ring bond data
205: ok 679 # correct ring bond data
205: ok 680 # correct ring bond data
205: ok 681 # correct ring bond data
205: ok 682 # correct ring bond data
205: ok 683 # correct ring bond data
205: ok 684 # correct ring bond data
205: ok 685 # correct ring bond data
205: ok 686 # correct ring bond data
205: ok 687 # correct ring bond data
205: ok 688 # correct ring bond data
205: ok 689 # correct ring bond data
205: ok 690 # correct ring bond data
205: ok 691 # correct ring bond data
205: ok 692 # correct ring bond data
205: ok 693 # SSSR size matches reference
205: ok 694 # correct SSSR count
205: ok 695 # ring membership passed
205: ok 696 # correct SSSR count
205: ok 697 # ring membership passed
205: ok 698 # correct SSSR count
205: ok 699 # ring membership passed
205: ok 700 # correct SSSR count
205: ok 701 # ring membership passed
205: ok 702 # correct SSSR count
205: ok 703 # ring membership passed
205: ok 704 # correct SSSR count
205: ok 705 # ring membership passed
205: ok 706 # correct SSSR count
205: ok 707 # ring membership passed
205: ok 708 # correct SSSR count
205: ok 709 # ring membership passed
205: ok 710 # correct SSSR count
205: ok 711 # ring membership passed
205: ok 712 # correct SSSR count
205: ok 713 # ring membership passed
205: ok 714 # correct SSSR count
205: ok 715 # ring membership passed
205: ok 716 # correct SSSR count
205: ok 717 # ring membership passed
205: ok 718 # correct SSSR count
205: ok 719 # ring membership passed
205: ok 720 # correct SSSR count
205: ok 721 # ring membership passed
205: ok 722 # correct SSSR count
205: ok 723 # ring membership passed
205: ok 724 # correct SSSR count
205: ok 725 # ring membership passed
205: ok 726 # correct SSSR count
205: ok 727 # ring membership passed
205: ok 728 # correct SSSR count
205: ok 729 # ring membership passed
205: ok 730 # correct ring bond data
205: ok 731 # correct ring bond data
205: ok 732 # correct ring bond data
205: ok 733 # correct ring bond data
205: ok 734 # correct ring bond data
205: ok 735 # correct ring bond data
205: ok 736 # correct ring bond data
205: ok 737 # correct ring bond data
205: ok 738 # correct ring bond data
205: ok 739 # correct ring bond data
205: ok 740 # correct ring bond data
205: ok 741 # correct ring bond data
205: ok 742 # correct ring bond data
205: ok 743 # correct ring bond data
205: ok 744 # correct ring bond data
205: ok 745 # correct ring bond data
205: ok 746 # SSSR size matches reference
205: ok 747 # correct SSSR count
205: ok 748 # ring membership passed
205: ok 749 # correct SSSR count
205: ok 750 # ring membership passed
205: ok 751 # correct SSSR count
205: ok 752 # ring membership passed
205: ok 753 # correct SSSR count
205: ok 754 # ring membership passed
205: ok 755 # correct SSSR count
205: ok 756 # ring membership passed
205: ok 757 # correct SSSR count
205: ok 758 # ring membership passed
205: ok 759 # correct SSSR count
205: ok 760 # ring membership passed
205: ok 761 # correct SSSR count
205: ok 762 # ring membership passed
205: ok 763 # correct SSSR count
205: ok 764 # ring membership passed
205: ok 765 # correct SSSR count
205: ok 766 # ring membership passed
205: ok 767 # correct SSSR count
205: ok 768 # ring membership passed
205: ok 769 # correct SSSR count
205: ok 770 # ring membership passed
205: ok 771 # correct SSSR count
205: ok 772 # ring membership passed
205: ok 773 # correct SSSR count
205: ok 774 # ring membership passed
205: ok 775 # correct SSSR count
205: ok 776 # ring membership passed
205: ok 777 # correct ring bond data
205: ok 778 # correct ring bond data
205: ok 779 # correct ring bond data
205: ok 780 # correct ring bond data
205: ok 781 # correct ring bond data
205: ok 782 # correct ring bond data
205: ok 783 # correct ring bond data
205: ok 784 # correct ring bond data
205: ok 785 # correct ring bond data
205: ok 786 # correct ring bond data
205: ok 787 # correct ring bond data
205: ok 788 # correct ring bond data
205: ok 789 # correct ring bond data
205: ok 790 # correct ring bond data
205: ok 791 # correct ring bond data
205: ok 792 # correct ring bond data
205: ok 793 # correct ring bond data
205: ok 794 # SSSR size matches reference
205: ok 795 # correct SSSR count
205: ok 796 # ring membership passed
205: ok 797 # correct SSSR count
205: ok 798 # ring membership passed
205: ok 799 # correct SSSR count
205: ok 800 # ring membership passed
205: ok 801 # correct SSSR count
205: ok 802 # ring membership passed
205: ok 803 # correct SSSR count
205: ok 804 # ring membership passed
205: ok 805 # correct SSSR count
205: ok 806 # ring membership passed
205: ok 807 # correct SSSR count
205: ok 808 # ring membership passed
205: ok 809 # correct SSSR count
205: ok 810 # ring membership passed
205: ok 811 # correct SSSR count
205: ok 812 # ring membership passed
205: ok 813 # correct SSSR count
205: ok 814 # ring membership passed
205: ok 815 # correct SSSR count
205: ok 816 # ring membership passed
205: ok 817 # correct SSSR count
205: ok 818 # ring membership passed
205: ok 819 # correct SSSR count
205: ok 820 # ring membership passed
205: ok 821 # correct SSSR count
205: ok 822 # ring membership passed
205: ok 823 # correct SSSR count
205: ok 824 # ring membership passed
205: ok 825 # correct SSSR count
205: ok 826 # ring membership passed
205: ok 827 # correct ring bond data
205: ok 828 # correct ring bond data
205: ok 829 # correct ring bond data
205: ok 830 # correct ring bond data
205: ok 831 # correct ring bond data
205: ok 832 # correct ring bond data
205: ok 833 # correct ring bond data
205: ok 834 # correct ring bond data
205: ok 835 # correct ring bond data
205: ok 836 # correct ring bond data
205: ok 837 # correct ring bond data
205: ok 838 # correct ring bond data
205: ok 839 # correct ring bond data
205: ok 840 # correct ring bond data
205: ok 841 # correct ring bond data
205: ok 842 # correct ring bond data
205: ok 843 # correct ring bond data
205: ok 844 # correct ring bond data
205: ok 845 # correct ring bond data
205: ok 846 # correct ring bond data
205: ok 847 # correct ring bond data
205: ok 848 # correct ring bond data
205: ok 849 # SSSR size matches reference
205: ok 850 # correct SSSR count
205: ok 851 # ring membership passed
205: ok 852 # correct SSSR count
205: ok 853 # ring membership passed
205: ok 854 # correct SSSR count
205: ok 855 # ring membership passed
205: ok 856 # correct SSSR count
205: ok 857 # ring membership passed
205: ok 858 # correct SSSR count
205: ok 859 # ring membership passed
205: ok 860 # correct SSSR count
205: ok 861 # ring membership passed
205: ok 862 # correct SSSR count
205: ok 863 # ring membership passed
205: ok 864 # correct SSSR count
205: ok 865 # ring membership passed
205: ok 866 # correct SSSR count
205: ok 867 # ring membership passed
205: ok 868 # correct SSSR count
205: ok 869 # ring membership passed
205: ok 870 # correct SSSR count
205: ok 871 # ring membership passed
205: ok 872 # correct SSSR count
205: ok 873 # ring membership passed
205: ok 874 # correct SSSR count
205: ok 875 # ring membership passed
205: ok 876 # correct SSSR count
205: ok 877 # ring membership passed
205: ok 878 # correct SSSR count
205: ok 879 # ring membership passed
205: ok 880 # correct SSSR count
205: ok 881 # ring membership passed
205: ok 882 # correct SSSR count
205: ok 883 # ring membership passed
205: ok 884 # correct SSSR count
205: ok 885 # ring membership passed
205: ok 886 # correct SSSR count
205: ok 887 # ring membership passed
205: ok 888 # correct SSSR count
205: ok 889 # ring membership passed
205: ok 890 # correct ring bond data
205: ok 891 # correct ring bond data
205: ok 892 # correct ring bond data
205: ok 893 # correct ring bond data
205: ok 894 # correct ring bond data
205: ok 895 # correct ring bond data
205: ok 896 # correct ring bond data
205: ok 897 # correct ring bond data
205: ok 898 # correct ring bond data
205: ok 899 # correct ring bond data
205: ok 900 # correct ring bond data
205: ok 901 # correct ring bond data
205: ok 902 # correct ring bond data
205: ok 903 # correct ring bond data
205: ok 904 # correct ring bond data
205: ok 905 # correct ring bond data
205: ok 906 # correct ring bond data
205: ok 907 # correct ring bond data
205: ok 908 # correct ring bond data
205: ok 909 # correct ring bond data
205: ok 910 # correct ring bond data
205: ok 911 # correct ring bond data
205: ok 912 # correct ring bond data
205: ok 913 # SSSR size matches reference
205: ok 914 # correct SSSR count
205: ok 915 # ring membership passed
205: ok 916 # correct SSSR count
205: ok 917 # ring membership passed
205: ok 918 # correct SSSR count
205: ok 919 # ring membership passed
205: ok 920 # correct SSSR count
205: ok 921 # ring membership passed
205: ok 922 # correct SSSR count
205: ok 923 # ring membership passed
205: ok 924 # correct SSSR count
205: ok 925 # ring membership passed
205: ok 926 # correct SSSR count
205: ok 927 # ring membership passed
205: ok 928 # correct SSSR count
205: ok 929 # ring membership passed
205: ok 930 # correct SSSR count
205: ok 931 # ring membership passed
205: ok 932 # correct SSSR count
205: ok 933 # ring membership passed
205: ok 934 # correct SSSR count
205: ok 935 # ring membership passed
205: ok 936 # correct SSSR count
205: ok 937 # ring membership passed
205: ok 938 # correct SSSR count
205: ok 939 # ring membership passed
205: ok 940 # correct SSSR count
205: ok 941 # ring membership passed
205: ok 942 # correct SSSR count
205: ok 943 # ring membership passed
205: ok 944 # correct SSSR count
205: ok 945 # ring membership passed
205: ok 946 # correct SSSR count
205: ok 947 # ring membership passed
205: ok 948 # correct SSSR count
205: ok 949 # ring membership passed
205: ok 950 # correct SSSR count
205: ok 951 # ring membership passed
205: ok 952 # correct SSSR count
205: ok 953 # ring membership passed
205: ok 954 # correct SSSR count
205: ok 955 # ring membership passed
205: ok 956 # correct ring bond data
205: ok 957 # correct ring bond data
205: ok 958 # correct ring bond data
205: ok 959 # correct ring bond data
205: ok 960 # correct ring bond data
205: ok 961 # correct ring bond data
205: ok 962 # correct ring bond data
205: ok 963 # correct ring bond data
205: ok 964 # correct ring bond data
205: ok 965 # correct ring bond data
205: ok 966 # correct ring bond data
205: ok 967 # correct ring bond data
205: ok 968 # correct ring bond data
205: ok 969 # correct ring bond data
205: ok 970 # correct ring bond data
205: ok 971 # correct ring bond data
205: ok 972 # correct ring bond data
205: ok 973 # correct ring bond data
205: ok 974 # correct ring bond data
205: ok 975 # correct ring bond data
205: ok 976 # correct ring bond data
205: ok 977 # correct ring bond data
205: ok 978 # correct ring bond data
205: ok 979 # SSSR size matches reference
205: ok 980 # correct SSSR count
205: ok 981 # ring membership passed
205: ok 982 # correct SSSR count
205: ok 983 # ring membership passed
205: ok 984 # correct SSSR count
205: ok 985 # ring membership passed
205: ok 986 # correct SSSR count
205: ok 987 # ring membership passed
205: ok 988 # correct SSSR count
205: ok 989 # ring membership passed
205: ok 990 # correct SSSR count
205: ok 991 # ring membership passed
205: ok 992 # correct SSSR count
205: ok 993 # ring membership passed
205: ok 994 # correct SSSR count
205: ok 995 # ring membership passed
205: ok 996 # correct SSSR count
205: ok 997 # ring membership passed
205: ok 998 # correct SSSR count
205: ok 999 # ring membership passed
205: ok 1000 # correct SSSR count
205: ok 1001 # ring membership passed
205: ok 1002 # correct SSSR count
205: ok 1003 # ring membership passed
205: ok 1004 # correct SSSR count
205: ok 1005 # ring membership passed
205: ok 1006 # correct SSSR count
205: ok 1007 # ring membership passed
205: ok 1008 # correct SSSR count
205: ok 1009 # ring membership passed
205: ok 1010 # correct SSSR count
205: ok 1011 # ring membership passed
205: ok 1012 # correct SSSR count
205: ok 1013 # ring membership passed
205: ok 1014 # correct SSSR count
205: ok 1015 # ring membership passed
205: ok 1016 # correct SSSR count
205: ok 1017 # ring membership passed
205: ok 1018 # correct SSSR count
205: ok 1019 # ring membership passed
205: ok 1020 # correct SSSR count
205: ok 1021 # ring membership passed
205: ok 1022 # correct ring bond data
205: ok 1023 # correct ring bond data
205: ok 1024 # correct ring bond data
205: ok 1025 # correct ring bond data
205: ok 1026 # correct ring bond data
205: ok 1027 # correct ring bond data
205: ok 1028 # correct ring bond data
205: ok 1029 # correct ring bond data
205: ok 1030 # correct ring bond data
205: ok 1031 # correct ring bond data
205: ok 1032 # correct ring bond data
205: ok 1033 # correct ring bond data
205: ok 1034 # correct ring bond data
205: ok 1035 # correct ring bond data
205: ok 1036 # correct ring bond data
205: ok 1037 # correct ring bond data
205: ok 1038 # correct ring bond data
205: ok 1039 # correct ring bond data
205: ok 1040 # correct ring bond data
205: ok 1041 # correct ring bond data
205: ok 1042 # correct ring bond data
205: ok 1043 # correct ring bond data
205: ok 1044 # correct ring bond data
205: ok 1045 # SSSR size matches reference
205: ok 1046 # correct SSSR count
205: ok 1047 # ring membership passed
205: ok 1048 # correct SSSR count
205: ok 1049 # ring membership passed
205: ok 1050 # correct SSSR count
205: ok 1051 # ring membership passed
205: ok 1052 # correct SSSR count
205: ok 1053 # ring membership passed
205: ok 1054 # correct SSSR count
205: ok 1055 # ring membership passed
205: ok 1056 # correct SSSR count
205: ok 1057 # ring membership passed
205: ok 1058 # correct SSSR count
205: ok 1059 # ring membership passed
205: ok 1060 # correct SSSR count
205: ok 1061 # ring membership passed
205: ok 1062 # correct SSSR count
205: ok 1063 # ring membership passed
205: ok 1064 # correct SSSR count
205: ok 1065 # ring membership passed
205: ok 1066 # correct SSSR count
205: ok 1067 # ring membership passed
205: ok 1068 # correct SSSR count
205: ok 1069 # ring membership passed
205: ok 1070 # correct SSSR count
205: ok 1071 # ring membership passed
205: ok 1072 # correct SSSR count
205: ok 1073 # ring membership passed
205: ok 1074 # correct SSSR count
205: ok 1075 # ring membership passed
205: ok 1076 # correct SSSR count
205: ok 1077 # ring membership passed
205: ok 1078 # correct SSSR count
205: ok 1079 # ring membership passed
205: ok 1080 # correct SSSR count
205: ok 1081 # ring membership passed
205: ok 1082 # correct SSSR count
205: ok 1083 # ring membership passed
205: ok 1084 # correct SSSR count
205: ok 1085 # ring membership passed
205: ok 1086 # correct SSSR count
205: ok 1087 # ring membership passed
205: ok 1088 # correct ring bond data
205: ok 1089 # correct ring bond data
205: ok 1090 # correct ring bond data
205: ok 1091 # correct ring bond data
205: ok 1092 # correct ring bond data
205: ok 1093 # correct ring bond data
205: ok 1094 # correct ring bond data
205: ok 1095 # correct ring bond data
205: ok 1096 # correct ring bond data
205: ok 1097 # correct ring bond data
205: ok 1098 # correct ring bond data
205: ok 1099 # correct ring bond data
205: ok 1100 # correct ring bond data
205: ok 1101 # correct ring bond data
205: ok 1102 # correct ring bond data
205: ok 1103 # correct ring bond data
205: ok 1104 # correct ring bond data
205: ok 1105 # correct ring bond data
205: ok 1106 # SSSR size matches reference
205: ok 1107 # correct SSSR count
205: ok 1108 # ring membership passed
205: ok 1109 # correct SSSR count
205: ok 1110 # ring membership passed
205: ok 1111 # correct SSSR count
205: ok 1112 # ring membership passed
205: ok 1113 # correct SSSR count
205: ok 1114 # ring membership passed
205: ok 1115 # correct SSSR count
205: ok 1116 # ring membership passed
205: ok 1117 # correct SSSR count
205: ok 1118 # ring membership passed
205: ok 1119 # correct SSSR count
205: ok 1120 # ring membership passed
205: ok 1121 # correct SSSR count
205: ok 1122 # ring membership passed
205: ok 1123 # correct SSSR count
205: ok 1124 # ring membership passed
205: ok 1125 # correct SSSR count
205: ok 1126 # ring membership passed
205: ok 1127 # correct SSSR count
205: ok 1128 # ring membership passed
205: ok 1129 # correct SSSR count
205: ok 1130 # ring membership passed
205: ok 1131 # correct SSSR count
205: ok 1132 # ring membership passed
205: ok 1133 # correct SSSR count
205: ok 1134 # ring membership passed
205: ok 1135 # correct SSSR count
205: ok 1136 # ring membership passed
205: ok 1137 # correct SSSR count
205: ok 1138 # ring membership passed
205: ok 1139 # correct ring bond data
205: ok 1140 # correct ring bond data
205: ok 1141 # correct ring bond data
205: ok 1142 # correct ring bond data
205: ok 1143 # correct ring bond data
205: ok 1144 # correct ring bond data
205: ok 1145 # correct ring bond data
205: ok 1146 # correct ring bond data
205: ok 1147 # correct ring bond data
205: ok 1148 # correct ring bond data
205: ok 1149 # correct ring bond data
205: ok 1150 # correct ring bond data
205: ok 1151 # correct ring bond data
205: ok 1152 # correct ring bond data
205: ok 1153 # correct ring bond data
205: ok 1154 # correct ring bond data
205: ok 1155 # correct ring bond data
205: ok 1156 # correct ring bond data
205: ok 1157 # correct ring bond data
205: ok 1158 # correct ring bond data
205: ok 1159 # SSSR size matches reference
205: ok 1160 # correct SSSR count
205: ok 1161 # ring membership passed
205: ok 1162 # correct SSSR count
205: ok 1163 # ring membership passed
205: ok 1164 # correct SSSR count
205: ok 1165 # ring membership passed
205: ok 1166 # correct SSSR count
205: ok 1167 # ring membership passed
205: ok 1168 # correct SSSR count
205: ok 1169 # ring membership passed
205: ok 1170 # correct SSSR count
205: ok 1171 # ring membership passed
205: ok 1172 # correct SSSR count
205: ok 1173 # ring membership passed
205: ok 1174 # correct SSSR count
205: ok 1175 # ring membership passed
205: ok 1176 # correct SSSR count
205: ok 1177 # ring membership passed
205: ok 1178 # correct SSSR count
205: ok 1179 # ring membership passed
205: ok 1180 # correct SSSR count
205: ok 1181 # ring membership passed
205: ok 1182 # correct SSSR count
205: ok 1183 # ring membership passed
205: ok 1184 # correct SSSR count
205: ok 1185 # ring membership passed
205: ok 1186 # correct SSSR count
205: ok 1187 # ring membership passed
205: ok 1188 # correct SSSR count
205: ok 1189 # ring membership passed
205: ok 1190 # correct SSSR count
205: ok 1191 # ring membership passed
205: ok 1192 # correct SSSR count
205: ok 1193 # ring membership passed
205: ok 1194 # correct SSSR count
205: ok 1195 # ring membership passed
205: ok 1196 # correct ring bond data
205: ok 1197 # correct ring bond data
205: ok 1198 # correct ring bond data
205: ok 1199 # correct ring bond data
205: ok 1200 # correct ring bond data
205: ok 1201 # correct ring bond data
205: ok 1202 # correct ring bond data
205: ok 1203 # correct ring bond data
205: ok 1204 # correct ring bond data
205: ok 1205 # correct ring bond data
205: ok 1206 # SSSR size matches reference
205: ok 1207 # correct SSSR count
205: ok 1208 # ring membership passed
205: ok 1209 # correct SSSR count
205: ok 1210 # ring membership passed
205: ok 1211 # correct SSSR count
205: ok 1212 # ring membership passed
205: ok 1213 # correct SSSR count
205: ok 1214 # ring membership passed
205: ok 1215 # correct SSSR count
205: ok 1216 # ring membership passed
205: ok 1217 # correct SSSR count
205: ok 1218 # ring membership passed
205: ok 1219 # correct SSSR count
205: ok 1220 # ring membership passed
205: ok 1221 # correct SSSR count
205: ok 1222 # ring membership passed
205: ok 1223 # correct SSSR count
205: ok 1224 # ring membership passed
205: ok 1225 # correct SSSR count
205: ok 1226 # ring membership passed
205: ok 1227 # correct SSSR count
205: ok 1228 # ring membership passed
205: ok 1229 # correct ring bond data
205: ok 1230 # correct ring bond data
205: ok 1231 # correct ring bond data
205: ok 1232 # correct ring bond data
205: ok 1233 # correct ring bond data
205: ok 1234 # correct ring bond data
205: ok 1235 # correct ring bond data
205: ok 1236 # correct ring bond data
205: ok 1237 # correct ring bond data
205: ok 1238 # correct ring bond data
205: ok 1239 # correct ring bond data
205: ok 1240 # correct ring bond data
205: ok 1241 # correct ring bond data
205: ok 1242 # correct ring bond data
205: ok 1243 # correct ring bond data
205: ok 1244 # correct ring bond data
205: ok 1245 # correct ring bond data
205: ok 1246 # correct ring bond data
205: ok 1247 # correct ring bond data
205: ok 1248 # correct ring bond data
205: ok 1249 # correct ring bond data
205: ok 1250 # correct ring bond data
205: ok 1251 # SSSR size matches reference
205: ok 1252 # correct SSSR count
205: ok 1253 # ring membership passed
205: ok 1254 # correct SSSR count
205: ok 1255 # ring membership passed
205: ok 1256 # correct SSSR count
205: ok 1257 # ring membership passed
205: ok 1258 # correct SSSR count
205: ok 1259 # ring membership passed
205: ok 1260 # correct SSSR count
205: ok 1261 # ring membership passed
205: ok 1262 # correct SSSR count
205: ok 1263 # ring membership passed
205: ok 1264 # correct SSSR count
205: ok 1265 # ring membership passed
205: ok 1266 # correct SSSR count
205: ok 1267 # ring membership passed
205: ok 1268 # correct SSSR count
205: ok 1269 # ring membership passed
205: ok 1270 # correct SSSR count
205: ok 1271 # ring membership passed
205: ok 1272 # correct SSSR count
205: ok 1273 # ring membership passed
205: ok 1274 # correct SSSR count
205: ok 1275 # ring membership passed
205: ok 1276 # correct SSSR count
205: ok 1277 # ring membership passed
205: ok 1278 # correct SSSR count
205: ok 1279 # ring membership passed
205: ok 1280 # correct SSSR count
205: ok 1281 # ring membership passed
205: ok 1282 # correct SSSR count
205: ok 1283 # ring membership passed
205: ok 1284 # correct SSSR count
205: ok 1285 # ring membership passed
205: ok 1286 # correct SSSR count
205: ok 1287 # ring membership passed
205: ok 1288 # correct SSSR count
205: ok 1289 # ring membership passed
205: ok 1290 # correct SSSR count
205: ok 1291 # ring membership passed
205: ok 1292 # correct ring bond data
205: ok 1293 # correct ring bond data
205: ok 1294 # correct ring bond data
205: ok 1295 # correct ring bond data
205: ok 1296 # correct ring bond data
205: ok 1297 # correct ring bond data
205: ok 1298 # correct ring bond data
205: ok 1299 # correct ring bond data
205: ok 1300 # correct ring bond data
205: ok 1301 # correct ring bond data
205: ok 1302 # correct ring bond data
205: ok 1303 # correct ring bond data
205: ok 1304 # correct ring bond data
205: ok 1305 # correct ring bond data
205: ok 1306 # SSSR size matches reference
205: ok 1307 # correct SSSR count
205: ok 1308 # ring membership passed
205: ok 1309 # correct SSSR count
205: ok 1310 # ring membership passed
205: ok 1311 # correct SSSR count
205: ok 1312 # ring membership passed
205: ok 1313 # correct SSSR count
205: ok 1314 # ring membership passed
205: ok 1315 # correct SSSR count
205: ok 1316 # ring membership passed
205: ok 1317 # correct SSSR count
205: ok 1318 # ring membership passed
205: ok 1319 # correct SSSR count
205: ok 1320 # ring membership passed
205: ok 1321 # correct SSSR count
205: ok 1322 # ring membership passed
205: ok 1323 # correct SSSR count
205: ok 1324 # ring membership passed
205: ok 1325 # correct SSSR count
205: ok 1326 # ring membership passed
205: ok 1327 # correct SSSR count
205: ok 1328 # ring membership passed
205: ok 1329 # correct SSSR count
205: ok 1330 # ring membership passed
205: ok 1331 # correct SSSR count
205: ok 1332 # ring membership passed
205: ok 1333 # correct ring bond data
205: ok 1334 # correct ring bond data
205: ok 1335 # correct ring bond data
205: ok 1336 # correct ring bond data
205: ok 1337 # correct ring bond data
205: ok 1338 # correct ring bond data
205: ok 1339 # correct ring bond data
205: ok 1340 # correct ring bond data
205: ok 1341 # correct ring bond data
205: ok 1342 # correct ring bond data
205: ok 1343 # correct ring bond data
205: ok 1344 # correct ring bond data
205: ok 1345 # correct ring bond data
205: ok 1346 # correct ring bond data
205: ok 1347 # correct ring bond data
205: ok 1348 # correct ring bond data
205: ok 1349 # correct ring bond data
205: ok 1350 # correct ring bond data
205: ok 1351 # correct ring bond data
205: ok 1352 # correct ring bond data
205: ok 1353 # correct ring bond data
205: ok 1354 # correct ring bond data
205: ok 1355 # correct ring bond data
205: ok 1356 # correct ring bond data
205: ok 1357 # SSSR size matches reference
205: ok 1358 # correct SSSR count
205: ok 1359 # ring membership passed
205: ok 1360 # correct SSSR count
205: ok 1361 # ring membership passed
205: ok 1362 # correct SSSR count
205: ok 1363 # ring membership passed
205: ok 1364 # correct SSSR count
205: ok 1365 # ring membership passed
205: ok 1366 # correct SSSR count
205: ok 1367 # ring membership passed
205: ok 1368 # correct SSSR count
205: ok 1369 # ring membership passed
205: ok 1370 # correct SSSR count
205: ok 1371 # ring membership passed
205: ok 1372 # correct SSSR count
205: ok 1373 # ring membership passed
205: ok 1374 # correct SSSR count
205: ok 1375 # ring membership passed
205: ok 1376 # correct SSSR count
205: ok 1377 # ring membership passed
205: ok 1378 # correct SSSR count
205: ok 1379 # ring membership passed
205: ok 1380 # correct SSSR count
205: ok 1381 # ring membership passed
205: ok 1382 # correct SSSR count
205: ok 1383 # ring membership passed
205: ok 1384 # correct SSSR count
205: ok 1385 # ring membership passed
205: ok 1386 # correct SSSR count
205: ok 1387 # ring membership passed
205: ok 1388 # correct SSSR count
205: ok 1389 # ring membership passed
205: ok 1390 # correct SSSR count
205: ok 1391 # ring membership passed
205: ok 1392 # correct SSSR count
205: ok 1393 # ring membership passed
205: ok 1394 # correct SSSR count
205: ok 1395 # ring membership passed
205: ok 1396 # correct SSSR count
205: ok 1397 # ring membership passed
205: ok 1398 # correct SSSR count
205: ok 1399 # ring membership passed
205: ok 1400 # correct SSSR count
205: ok 1401 # ring membership passed
205: ok 1402 # correct ring bond data
205: ok 1403 # correct ring bond data
205: ok 1404 # correct ring bond data
205: ok 1405 # correct ring bond data
205: ok 1406 # correct ring bond data
205: ok 1407 # correct ring bond data
205: ok 1408 # correct ring bond data
205: ok 1409 # correct ring bond data
205: ok 1410 # correct ring bond data
205: ok 1411 # correct ring bond data
205: ok 1412 # correct ring bond data
205: ok 1413 # correct ring bond data
205: ok 1414 # correct ring bond data
205: ok 1415 # correct ring bond data
205: ok 1416 # correct ring bond data
205: ok 1417 # correct ring bond data
205: ok 1418 # correct ring bond data
205: ok 1419 # SSSR size matches reference
205: ok 1420 # correct SSSR count
205: ok 1421 # ring membership passed
205: ok 1422 # correct SSSR count
205: ok 1423 # ring membership passed
205: ok 1424 # correct SSSR count
205: ok 1425 # ring membership passed
205: ok 1426 # correct SSSR count
205: ok 1427 # ring membership passed
205: ok 1428 # correct SSSR count
205: ok 1429 # ring membership passed
205: ok 1430 # correct SSSR count
205: ok 1431 # ring membership passed
205: ok 1432 # correct SSSR count
205: ok 1433 # ring membership passed
205: ok 1434 # correct SSSR count
205: ok 1435 # ring membership passed
205: ok 1436 # correct SSSR count
205: ok 1437 # ring membership passed
205: ok 1438 # correct SSSR count
205: ok 1439 # ring membership passed
205: ok 1440 # correct SSSR count
205: ok 1441 # ring membership passed
205: ok 1442 # correct SSSR count
205: ok 1443 # ring membership passed
205: ok 1444 # correct SSSR count
205: ok 1445 # ring membership passed
205: ok 1446 # correct SSSR count
205: ok 1447 # ring membership passed
205: ok 1448 # correct SSSR count
205: ok 1449 # ring membership passed
205: ok 1450 # correct SSSR count
205: ok 1451 # ring membership passed
205: ok 1452 # correct SSSR count
205: ok 1453 # ring membership passed
205: ok 1454 # correct ring bond data
205: ok 1455 # correct ring bond data
205: ok 1456 # correct ring bond data
205: ok 1457 # correct ring bond data
205: ok 1458 # correct ring bond data
205: ok 1459 # correct ring bond data
205: ok 1460 # correct ring bond data
205: ok 1461 # correct ring bond data
205: ok 1462 # correct ring bond data
205: ok 1463 # correct ring bond data
205: ok 1464 # correct ring bond data
205: ok 1465 # correct ring bond data
205: ok 1466 # correct ring bond data
205: ok 1467 # correct ring bond data
205: ok 1468 # correct ring bond data
205: ok 1469 # correct ring bond data
205: ok 1470 # SSSR size matches reference
205: ok 1471 # correct SSSR count
205: ok 1472 # ring membership passed
205: ok 1473 # correct SSSR count
205: ok 1474 # ring membership passed
205: ok 1475 # correct SSSR count
205: ok 1476 # ring membership passed
205: ok 1477 # correct SSSR count
205: ok 1478 # ring membership passed
205: ok 1479 # correct SSSR count
205: ok 1480 # ring membership passed
205: ok 1481 # correct SSSR count
205: ok 1482 # ring membership passed
205: ok 1483 # correct SSSR count
205: ok 1484 # ring membership passed
205: ok 1485 # correct SSSR count
205: ok 1486 # ring membership passed
205: ok 1487 # correct SSSR count
205: ok 1488 # ring membership passed
205: ok 1489 # correct SSSR count
205: ok 1490 # ring membership passed
205: ok 1491 # correct SSSR count
205: ok 1492 # ring membership passed
205: ok 1493 # correct SSSR count
205: ok 1494 # ring membership passed
205: ok 1495 # correct SSSR count
205: ok 1496 # ring membership passed
205: ok 1497 # correct SSSR count
205: ok 1498 # ring membership passed
205: ok 1499 # correct SSSR count
205: ok 1500 # ring membership passed
205: ok 1501 # correct ring bond data
205: ok 1502 # correct ring bond data
205: ok 1503 # correct ring bond data
205: ok 1504 # correct ring bond data
205: ok 1505 # correct ring bond data
205: ok 1506 # correct ring bond data
205: ok 1507 # correct ring bond data
205: ok 1508 # correct ring bond data
205: ok 1509 # correct ring bond data
205: ok 1510 # correct ring bond data
205: ok 1511 # correct ring bond data
205: ok 1512 # correct ring bond data
205: ok 1513 # correct ring bond data
205: ok 1514 # correct ring bond data
205: ok 1515 # correct ring bond data
205: ok 1516 # correct ring bond data
205: ok 1517 # correct ring bond data
205: ok 1518 # correct ring bond data
205: ok 1519 # correct ring bond data
205: ok 1520 # SSSR size matches reference
205: ok 1521 # correct SSSR count
205: ok 1522 # ring membership passed
205: ok 1523 # correct SSSR count
205: ok 1524 # ring membership passed
205: ok 1525 # correct SSSR count
205: ok 1526 # ring membership passed
205: ok 1527 # correct SSSR count
205: ok 1528 # ring membership passed
205: ok 1529 # correct SSSR count
205: ok 1530 # ring membership passed
205: ok 1531 # correct SSSR count
205: ok 1532 # ring membership passed
205: ok 1533 # correct SSSR count
205: ok 1534 # ring membership passed
205: ok 1535 # correct SSSR count
205: ok 1536 # ring membership passed
205: ok 1537 # correct SSSR count
205: ok 1538 # ring membership passed
205: ok 1539 # correct SSSR count
205: ok 1540 # ring membership passed
205: ok 1541 # correct SSSR count
205: ok 1542 # ring membership passed
205: ok 1543 # correct SSSR count
205: ok 1544 # ring membership passed
205: ok 1545 # correct SSSR count
205: ok 1546 # ring membership passed
205: ok 1547 # correct SSSR count
205: ok 1548 # ring membership passed
205: ok 1549 # correct SSSR count
205: ok 1550 # ring membership passed
205: ok 1551 # correct SSSR count
205: ok 1552 # ring membership passed
205: ok 1553 # correct SSSR count
205: ok 1554 # ring membership passed
205: ok 1555 # correct SSSR count
205: ok 1556 # ring membership passed
205: ok 1557 # correct ring bond data
205: ok 1558 # correct ring bond data
205: ok 1559 # correct ring bond data
205: ok 1560 # correct ring bond data
205: ok 1561 # correct ring bond data
205: ok 1562 # correct ring bond data
205: ok 1563 # correct ring bond data
205: ok 1564 # correct ring bond data
205: ok 1565 # correct ring bond data
205: ok 1566 # correct ring bond data
205: ok 1567 # correct ring bond data
205: ok 1568 # SSSR size matches reference
205: ok 1569 # correct SSSR count
205: ok 1570 # ring membership passed
205: ok 1571 # correct SSSR count
205: ok 1572 # ring membership passed
205: ok 1573 # correct SSSR count
205: ok 1574 # ring membership passed
205: ok 1575 # correct SSSR count
205: ok 1576 # ring membership passed
205: ok 1577 # correct SSSR count
205: ok 1578 # ring membership passed
205: ok 1579 # correct SSSR count
205: ok 1580 # ring membership passed
205: ok 1581 # correct SSSR count
205: ok 1582 # ring membership passed
205: ok 1583 # correct SSSR count
205: ok 1584 # ring membership passed
205: ok 1585 # correct SSSR count
205: ok 1586 # ring membership passed
205: ok 1587 # correct SSSR count
205: ok 1588 # ring membership passed
205: ok 1589 # correct SSSR count
205: ok 1590 # ring membership passed
205: ok 1591 # correct SSSR count
205: ok 1592 # ring membership passed
205: ok 1593 # correct ring bond data
205: ok 1594 # correct ring bond data
205: ok 1595 # correct ring bond data
205: ok 1596 # correct ring bond data
205: ok 1597 # correct ring bond data
205: ok 1598 # correct ring bond data
205: ok 1599 # correct ring bond data
205: ok 1600 # correct ring bond data
205: ok 1601 # correct ring bond data
205: ok 1602 # correct ring bond data
205: ok 1603 # correct ring bond data
205: ok 1604 # correct ring bond data
205: ok 1605 # correct ring bond data
205: ok 1606 # correct ring bond data
205: ok 1607 # correct ring bond data
205: ok 1608 # correct ring bond data
205: ok 1609 # correct ring bond data
205: ok 1610 # correct ring bond data
205: ok 1611 # correct ring bond data
205: ok 1612 # SSSR size matches reference
205: ok 1613 # correct SSSR count
205: ok 1614 # ring membership passed
205: ok 1615 # correct SSSR count
205: ok 1616 # ring membership passed
205: ok 1617 # correct SSSR count
205: ok 1618 # ring membership passed
205: ok 1619 # correct SSSR count
205: ok 1620 # ring membership passed
205: ok 1621 # correct SSSR count
205: ok 1622 # ring membership passed
205: ok 1623 # correct SSSR count
205: ok 1624 # ring membership passed
205: ok 1625 # correct SSSR count
205: ok 1626 # ring membership passed
205: ok 1627 # correct SSSR count
205: ok 1628 # ring membership passed
205: ok 1629 # correct SSSR count
205: ok 1630 # ring membership passed
205: ok 1631 # correct SSSR count
205: ok 1632 # ring membership passed
205: ok 1633 # correct SSSR count
205: ok 1634 # ring membership passed
205: ok 1635 # correct SSSR count
205: ok 1636 # ring membership passed
205: ok 1637 # correct SSSR count
205: ok 1638 # ring membership passed
205: ok 1639 # correct SSSR count
205: ok 1640 # ring membership passed
205: ok 1641 # correct SSSR count
205: ok 1642 # ring membership passed
205: ok 1643 # correct SSSR count
205: ok 1644 # ring membership passed
205: ok 1645 # correct SSSR count
205: ok 1646 # ring membership passed
205: ok 1647 # correct SSSR count
205: ok 1648 # ring membership passed
205: ok 1649 # correct SSSR count
205: ok 1650 # ring membership passed
205: ok 1651 # correct ring bond data
205: ok 1652 # correct ring bond data
205: ok 1653 # correct ring bond data
205: ok 1654 # correct ring bond data
205: ok 1655 # correct ring bond data
205: ok 1656 # correct ring bond data
205: ok 1657 # correct ring bond data
205: ok 1658 # correct ring bond data
205: ok 1659 # correct ring bond data
205: ok 1660 # correct ring bond data
205: ok 1661 # correct ring bond data
205: ok 1662 # correct ring bond data
205: ok 1663 # correct ring bond data
205: ok 1664 # correct ring bond data
205: ok 1665 # correct ring bond data
205: ok 1666 # correct ring bond data
205: ok 1667 # correct ring bond data
205: ok 1668 # correct ring bond data
205: ok 1669 # correct ring bond data
205: ok 1670 # SSSR size matches reference
205: ok 1671 # correct SSSR count
205: ok 1672 # ring membership passed
205: ok 1673 # correct SSSR count
205: ok 1674 # ring membership passed
205: ok 1675 # correct SSSR count
205: ok 1676 # ring membership passed
205: ok 1677 # correct SSSR count
205: ok 1678 # ring membership passed
205: ok 1679 # correct SSSR count
205: ok 1680 # ring membership passed
205: ok 1681 # correct SSSR count
205: ok 1682 # ring membership passed
205: ok 1683 # correct SSSR count
205: ok 1684 # ring membership passed
205: ok 1685 # correct SSSR count
205: ok 1686 # ring membership passed
205: ok 1687 # correct SSSR count
205: ok 1688 # ring membership passed
205: ok 1689 # correct SSSR count
205: ok 1690 # ring membership passed
205: ok 1691 # correct SSSR count
205: ok 1692 # ring membership passed
205: ok 1693 # correct SSSR count
205: ok 1694 # ring membership passed
205: ok 1695 # correct SSSR count
205: ok 1696 # ring membership passed
205: ok 1697 # correct SSSR count
205: ok 1698 # ring membership passed
205: ok 1699 # correct SSSR count
205: ok 1700 # ring membership passed
205: ok 1701 # correct SSSR count
205: ok 1702 # ring membership passed
205: ok 1703 # correct SSSR count
205: ok 1704 # ring membership passed
205: ok 1705 # correct SSSR count
205: ok 1706 # ring membership passed
205: ok 1707 # correct SSSR count
205: ok 1708 # ring membership passed
205: ok 1709 # correct ring bond data
205: ok 1710 # correct ring bond data
205: ok 1711 # correct ring bond data
205: ok 1712 # correct ring bond data
205: ok 1713 # correct ring bond data
205: ok 1714 # correct ring bond data
205: ok 1715 # correct ring bond data
205: ok 1716 # correct ring bond data
205: ok 1717 # correct ring bond data
205: ok 1718 # correct ring bond data
205: ok 1719 # correct ring bond data
205: ok 1720 # correct ring bond data
205: ok 1721 # correct ring bond data
205: ok 1722 # correct ring bond data
205: ok 1723 # correct ring bond data
205: ok 1724 # correct ring bond data
205: ok 1725 # correct ring bond data
205: ok 1726 # correct ring bond data
205: ok 1727 # correct ring bond data
205: ok 1728 # correct ring bond data
205: ok 1729 # correct ring bond data
205: ok 1730 # correct ring bond data
205: ok 1731 # correct ring bond data
205: ok 1732 # SSSR size matches reference
205: ok 1733 # correct SSSR count
205: ok 1734 # ring membership passed
205: ok 1735 # correct SSSR count
205: ok 1736 # ring membership passed
205: ok 1737 # correct SSSR count
205: ok 1738 # ring membership passed
205: ok 1739 # correct SSSR count
205: ok 1740 # ring membership passed
205: ok 1741 # correct SSSR count
205: ok 1742 # ring membership passed
205: ok 1743 # correct SSSR count
205: ok 1744 # ring membership passed
205: ok 1745 # correct SSSR count
205: ok 1746 # ring membership passed
205: ok 1747 # correct SSSR count
205: ok 1748 # ring membership passed
205: ok 1749 # correct SSSR count
205: ok 1750 # ring membership passed
205: ok 1751 # correct SSSR count
205: ok 1752 # ring membership passed
205: ok 1753 # correct SSSR count
205: ok 1754 # ring membership passed
205: ok 1755 # correct SSSR count
205: ok 1756 # ring membership passed
205: ok 1757 # correct SSSR count
205: ok 1758 # ring membership passed
205: ok 1759 # correct SSSR count
205: ok 1760 # ring membership passed
205: ok 1761 # correct SSSR count
205: ok 1762 # ring membership passed
205: ok 1763 # correct SSSR count
205: ok 1764 # ring membership passed
205: ok 1765 # correct SSSR count
205: ok 1766 # ring membership passed
205: ok 1767 # correct SSSR count
205: ok 1768 # ring membership passed
205: ok 1769 # correct SSSR count
205: ok 1770 # ring membership passed
205: ok 1771 # correct SSSR count
205: ok 1772 # ring membership passed
205: ok 1773 # correct SSSR count
205: ok 1774 # ring membership passed
205: ok 1775 # correct ring bond data
205: ok 1776 # correct ring bond data
205: ok 1777 # correct ring bond data
205: ok 1778 # correct ring bond data
205: ok 1779 # correct ring bond data
205: ok 1780 # correct ring bond data
205: ok 1781 # correct ring bond data
205: ok 1782 # correct ring bond data
205: ok 1783 # correct ring bond data
205: ok 1784 # correct ring bond data
205: ok 1785 # correct ring bond data
205: ok 1786 # correct ring bond data
205: ok 1787 # correct ring bond data
205: ok 1788 # correct ring bond data
205: ok 1789 # correct ring bond data
205: ok 1790 # correct ring bond data
205: ok 1791 # SSSR size matches reference
205: ok 1792 # correct SSSR count
205: ok 1793 # ring membership passed
205: ok 1794 # correct SSSR count
205: ok 1795 # ring membership passed
205: ok 1796 # correct SSSR count
205: ok 1797 # ring membership passed
205: ok 1798 # correct SSSR count
205: ok 1799 # ring membership passed
205: ok 1800 # correct SSSR count
205: ok 1801 # ring membership passed
205: ok 1802 # correct SSSR count
205: ok 1803 # ring membership passed
205: ok 1804 # correct SSSR count
205: ok 1805 # ring membership passed
205: ok 1806 # correct SSSR count
205: ok 1807 # ring membership passed
205: ok 1808 # correct SSSR count
205: ok 1809 # ring membership passed
205: ok 1810 # correct SSSR count
205: ok 1811 # ring membership passed
205: ok 1812 # correct SSSR count
205: ok 1813 # ring membership passed
205: ok 1814 # correct SSSR count
205: ok 1815 # ring membership passed
205: ok 1816 # correct SSSR count
205: ok 1817 # ring membership passed
205: ok 1818 # correct SSSR count
205: ok 1819 # ring membership passed
205: ok 1820 # correct SSSR count
205: ok 1821 # ring membership passed
205: ok 1822 # correct SSSR count
205: ok 1823 # ring membership passed
205: ok 1824 # correct ring bond data
205: ok 1825 # correct ring bond data
205: ok 1826 # correct ring bond data
205: ok 1827 # correct ring bond data
205: ok 1828 # correct ring bond data
205: ok 1829 # correct ring bond data
205: ok 1830 # correct ring bond data
205: ok 1831 # correct ring bond data
205: ok 1832 # correct ring bond data
205: ok 1833 # correct ring bond data
205: ok 1834 # correct ring bond data
205: ok 1835 # correct ring bond data
205: ok 1836 # correct ring bond data
205: ok 1837 # correct ring bond data
205: ok 1838 # correct ring bond data
205: ok 1839 # correct ring bond data
205: ok 1840 # SSSR size matches reference
205: ok 1841 # correct SSSR count
205: ok 1842 # ring membership passed
205: ok 1843 # correct SSSR count
205: ok 1844 # ring membership passed
205: ok 1845 # correct SSSR count
205: ok 1846 # ring membership passed
205: ok 1847 # correct SSSR count
205: ok 1848 # ring membership passed
205: ok 1849 # correct SSSR count
205: ok 1850 # ring membership passed
205: ok 1851 # correct SSSR count
205: ok 1852 # ring membership passed
205: ok 1853 # correct SSSR count
205: ok 1854 # ring membership passed
205: ok 1855 # correct SSSR count
205: ok 1856 # ring membership passed
205: ok 1857 # correct SSSR count
205: ok 1858 # ring membership passed
205: ok 1859 # correct SSSR count
205: ok 1860 # ring membership passed
205: ok 1861 # correct SSSR count
205: ok 1862 # ring membership passed
205: ok 1863 # correct SSSR count
205: ok 1864 # ring membership passed
205: ok 1865 # correct SSSR count
205: ok 1866 # ring membership passed
205: ok 1867 # correct SSSR count
205: ok 1868 # ring membership passed
205: ok 1869 # correct SSSR count
205: ok 1870 # ring membership passed
205: ok 1871 # correct SSSR count
205: ok 1872 # ring membership passed
205: ok 1873 # correct ring bond data
205: ok 1874 # correct ring bond data
205: ok 1875 # correct ring bond data
205: ok 1876 # correct ring bond data
205: ok 1877 # correct ring bond data
205: ok 1878 # correct ring bond data
205: ok 1879 # correct ring bond data
205: ok 1880 # correct ring bond data
205: ok 1881 # correct ring bond data
205: ok 1882 # correct ring bond data
205: ok 1883 # correct ring bond data
205: ok 1884 # correct ring bond data
205: ok 1885 # correct ring bond data
205: ok 1886 # correct ring bond data
205: ok 1887 # correct ring bond data
205: ok 1888 # correct ring bond data
205: ok 1889 # SSSR size matches reference
205: ok 1890 # correct SSSR count
205: ok 1891 # ring membership passed
205: ok 1892 # correct SSSR count
205: ok 1893 # ring membership passed
205: ok 1894 # correct SSSR count
205: ok 1895 # ring membership passed
205: ok 1896 # correct SSSR count
205: ok 1897 # ring membership passed
205: ok 1898 # correct SSSR count
205: ok 1899 # ring membership passed
205: ok 1900 # correct SSSR count
205: ok 1901 # ring membership passed
205: ok 1902 # correct SSSR count
205: ok 1903 # ring membership passed
205: ok 1904 # correct SSSR count
205: ok 1905 # ring membership passed
205: ok 1906 # correct SSSR count
205: ok 1907 # ring membership passed
205: ok 1908 # correct SSSR count
205: ok 1909 # ring membership passed
205: ok 1910 # correct SSSR count
205: ok 1911 # ring membership passed
205: ok 1912 # correct SSSR count
205: ok 1913 # ring membership passed
205: ok 1914 # correct SSSR count
205: ok 1915 # ring membership passed
205: ok 1916 # correct SSSR count
205: ok 1917 # ring membership passed
205: ok 1918 # correct SSSR count
205: ok 1919 # ring membership passed
205: ok 1920 # correct SSSR count
205: ok 1921 # ring membership passed
205: ok 1922 # correct ring bond data
205: ok 1923 # correct ring bond data
205: ok 1924 # correct ring bond data
205: ok 1925 # correct ring bond data
205: ok 1926 # correct ring bond data
205: ok 1927 # correct ring bond data
205: ok 1928 # correct ring bond data
205: ok 1929 # correct ring bond data
205: ok 1930 # correct ring bond data
205: ok 1931 # correct ring bond data
205: ok 1932 # correct ring bond data
205: ok 1933 # correct ring bond data
205: ok 1934 # correct ring bond data
205: ok 1935 # correct ring bond data
205: ok 1936 # correct ring bond data
205: ok 1937 # correct ring bond data
205: ok 1938 # SSSR size matches reference
205: ok 1939 # correct SSSR count
205: ok 1940 # ring membership passed
205: ok 1941 # correct SSSR count
205: ok 1942 # ring membership passed
205: ok 1943 # correct SSSR count
205: ok 1944 # ring membership passed
205: ok 1945 # correct SSSR count
205: ok 1946 # ring membership passed
205: ok 1947 # correct SSSR count
205: ok 1948 # ring membership passed
205: ok 1949 # correct SSSR count
205: ok 1950 # ring membership passed
205: ok 1951 # correct SSSR count
205: ok 1952 # ring membership passed
205: ok 1953 # correct SSSR count
205: ok 1954 # ring membership passed
205: ok 1955 # correct SSSR count
205: ok 1956 # ring membership passed
205: ok 1957 # correct SSSR count
205: ok 1958 # ring membership passed
205: ok 1959 # correct SSSR count
205: ok 1960 # ring membership passed
205: ok 1961 # correct SSSR count
205: ok 1962 # ring membership passed
205: ok 1963 # correct SSSR count
205: ok 1964 # ring membership passed
205: ok 1965 # correct SSSR count
205: ok 1966 # ring membership passed
205: ok 1967 # correct SSSR count
205: ok 1968 # ring membership passed
205: ok 1969 # correct SSSR count
205: ok 1970 # ring membership passed
205: ok 1971 # correct ring bond data
205: ok 1972 # correct ring bond data
205: ok 1973 # correct ring bond data
205: ok 1974 # correct ring bond data
205: ok 1975 # correct ring bond data
205: ok 1976 # correct ring bond data
205: ok 1977 # correct ring bond data
205: ok 1978 # correct ring bond data
205: ok 1979 # correct ring bond data
205: ok 1980 # correct ring bond data
205: ok 1981 # correct ring bond data
205: ok 1982 # correct ring bond data
205: ok 1983 # correct ring bond data
205: ok 1984 # correct ring bond data
205: ok 1985 # correct ring bond data
205: ok 1986 # correct ring bond data
205: ok 1987 # correct ring bond data
205: ok 1988 # correct ring bond data
205: ok 1989 # correct ring bond data
205: ok 1990 # SSSR size matches reference
205: ok 1991 # correct SSSR count
205: ok 1992 # ring membership passed
205: ok 1993 # correct SSSR count
205: ok 1994 # ring membership passed
205: ok 1995 # correct SSSR count
205: ok 1996 # ring membership passed
205: ok 1997 # correct SSSR count
205: ok 1998 # ring membership passed
205: ok 1999 # correct SSSR count
205: ok 2000 # ring membership passed
205: ok 2001 # correct SSSR count
205: ok 2002 # ring membership passed
205: ok 2003 # correct SSSR count
205: ok 2004 # ring membership passed
205: ok 2005 # correct SSSR count
205: ok 2006 # ring membership passed
205: ok 2007 # correct SSSR count
205: ok 2008 # ring membership passed
205: ok 2009 # correct SSSR count
205: ok 2010 # ring membership passed
205: ok 2011 # correct SSSR count
205: ok 2012 # ring membership passed
205: ok 2013 # correct SSSR count
205: ok 2014 # ring membership passed
205: ok 2015 # correct SSSR count
205: ok 2016 # ring membership passed
205: ok 2017 # correct SSSR count
205: ok 2018 # ring membership passed
205: ok 2019 # correct SSSR count
205: ok 2020 # ring membership passed
205: ok 2021 # correct SSSR count
205: ok 2022 # ring membership passed
205: ok 2023 # correct SSSR count
205: ok 2024 # ring membership passed
205: ok 2025 # correct SSSR count
205: ok 2026 # ring membership passed
205: ok 2027 # correct ring bond data
205: ok 2028 # correct ring bond data
205: ok 2029 # correct ring bond data
205: ok 2030 # correct ring bond data
205: ok 2031 # correct ring bond data
205: ok 2032 # correct ring bond data
205: ok 2033 # correct ring bond data
205: ok 2034 # correct ring bond data
205: ok 2035 # correct ring bond data
205: ok 2036 # correct ring bond data
205: ok 2037 # correct ring bond data
205: ok 2038 # correct ring bond data
205: ok 2039 # correct ring bond data
205: ok 2040 # correct ring bond data
205: ok 2041 # correct ring bond data
205: ok 2042 # correct ring bond data
205: ok 2043 # correct ring bond data
205: ok 2044 # correct ring bond data
205: ok 2045 # correct ring bond data
205: ok 2046 # SSSR size matches reference
205: ok 2047 # correct SSSR count
205: ok 2048 # ring membership passed
205: ok 2049 # correct SSSR count
205: ok 2050 # ring membership passed
205: ok 2051 # correct SSSR count
205: ok 2052 # ring membership passed
205: ok 2053 # correct SSSR count
205: ok 2054 # ring membership passed
205: ok 2055 # correct SSSR count
205: ok 2056 # ring membership passed
205: ok 2057 # correct SSSR count
205: ok 2058 # ring membership passed
205: ok 2059 # correct SSSR count
205: ok 2060 # ring membership passed
205: ok 2061 # correct SSSR count
205: ok 2062 # ring membership passed
205: ok 2063 # correct SSSR count
205: ok 2064 # ring membership passed
205: ok 2065 # correct SSSR count
205: ok 2066 # ring membership passed
205: ok 2067 # correct SSSR count
205: ok 2068 # ring membership passed
205: ok 2069 # correct SSSR count
205: ok 2070 # ring membership passed
205: ok 2071 # correct SSSR count
205: ok 2072 # ring membership passed
205: ok 2073 # correct SSSR count
205: ok 2074 # ring membership passed
205: ok 2075 # correct SSSR count
205: ok 2076 # ring membership passed
205: ok 2077 # correct SSSR count
205: ok 2078 # ring membership passed
205: ok 2079 # correct SSSR count
205: ok 2080 # ring membership passed
205: ok 2081 # correct ring bond data
205: ok 2082 # correct ring bond data
205: ok 2083 # correct ring bond data
205: ok 2084 # correct ring bond data
205: ok 2085 # correct ring bond data
205: ok 2086 # correct ring bond data
205: ok 2087 # correct ring bond data
205: ok 2088 # correct ring bond data
205: ok 2089 # correct ring bond data
205: ok 2090 # correct ring bond data
205: ok 2091 # correct ring bond data
205: ok 2092 # correct ring bond data
205: ok 2093 # correct ring bond data
205: ok 2094 # correct ring bond data
205: ok 2095 # correct ring bond data
205: ok 2096 # correct ring bond data
205: ok 2097 # correct ring bond data
205: ok 2098 # correct ring bond data
205: ok 2099 # correct ring bond data
205: ok 2100 # correct ring bond data
205: ok 2101 # correct ring bond data
205: ok 2102 # correct ring bond data
205: ok 2103 # correct ring bond data
205: ok 2104 # correct ring bond data
205: ok 2105 # correct ring bond data
205: ok 2106 # correct ring bond data
205: ok 2107 # correct ring bond data
205: ok 2108 # SSSR size matches reference
205: ok 2109 # correct SSSR count
205: ok 2110 # ring membership passed
205: ok 2111 # correct SSSR count
205: ok 2112 # ring membership passed
205: ok 2113 # correct SSSR count
205: ok 2114 # ring membership passed
205: ok 2115 # correct SSSR count
205: ok 2116 # ring membership passed
205: ok 2117 # correct SSSR count
205: ok 2118 # ring membership passed
205: ok 2119 # correct SSSR count
205: ok 2120 # ring membership passed
205: ok 2121 # correct SSSR count
205: ok 2122 # ring membership passed
205: ok 2123 # correct SSSR count
205: ok 2124 # ring membership passed
205: ok 2125 # correct SSSR count
205: ok 2126 # ring membership passed
205: ok 2127 # correct SSSR count
205: ok 2128 # ring membership passed
205: ok 2129 # correct SSSR count
205: ok 2130 # ring membership passed
205: ok 2131 # correct SSSR count
205: ok 2132 # ring membership passed
205: ok 2133 # correct SSSR count
205: ok 2134 # ring membership passed
205: ok 2135 # correct SSSR count
205: ok 2136 # ring membership passed
205: ok 2137 # correct SSSR count
205: ok 2138 # ring membership passed
205: ok 2139 # correct SSSR count
205: ok 2140 # ring membership passed
205: ok 2141 # correct SSSR count
205: ok 2142 # ring membership passed
205: ok 2143 # correct SSSR count
205: ok 2144 # ring membership passed
205: ok 2145 # correct SSSR count
205: ok 2146 # ring membership passed
205: ok 2147 # correct SSSR count
205: ok 2148 # ring membership passed
205: ok 2149 # correct SSSR count
205: ok 2150 # ring membership passed
205: ok 2151 # correct SSSR count
205: ok 2152 # ring membership passed
205: ok 2153 # correct SSSR count
205: ok 2154 # ring membership passed
205: ok 2155 # correct SSSR count
205: ok 2156 # ring membership passed
205: ok 2157 # correct SSSR count
205: ok 2158 # ring membership passed
205: ok 2159 # correct SSSR count
205: ok 2160 # ring membership passed
205: ok 2161 # correct ring bond data
205: ok 2162 # correct ring bond data
205: ok 2163 # correct ring bond data
205: ok 2164 # correct ring bond data
205: ok 2165 # correct ring bond data
205: ok 2166 # correct ring bond data
205: ok 2167 # correct ring bond data
205: ok 2168 # correct ring bond data
205: ok 2169 # correct ring bond data
205: ok 2170 # correct ring bond data
205: ok 2171 # correct ring bond data
205: ok 2172 # correct ring bond data
205: ok 2173 # correct ring bond data
205: ok 2174 # correct ring bond data
205: ok 2175 # correct ring bond data
205: ok 2176 # correct ring bond data
205: ok 2177 # correct ring bond data
205: ok 2178 # correct ring bond data
205: ok 2179 # correct ring bond data
205: ok 2180 # correct ring bond data
205: ok 2181 # SSSR size matches reference
205: ok 2182 # correct SSSR count
205: ok 2183 # ring membership passed
205: ok 2184 # correct SSSR count
205: ok 2185 # ring membership passed
205: ok 2186 # correct SSSR count
205: ok 2187 # ring membership passed
205: ok 2188 # correct SSSR count
205: ok 2189 # ring membership passed
205: ok 2190 # correct SSSR count
205: ok 2191 # ring membership passed
205: ok 2192 # correct SSSR count
205: ok 2193 # ring membership passed
205: ok 2194 # correct SSSR count
205: ok 2195 # ring membership passed
205: ok 2196 # correct SSSR count
205: ok 2197 # ring membership passed
205: ok 2198 # correct SSSR count
205: ok 2199 # ring membership passed
205: ok 2200 # correct SSSR count
205: ok 2201 # ring membership passed
205: ok 2202 # correct SSSR count
205: ok 2203 # ring membership passed
205: ok 2204 # correct SSSR count
205: ok 2205 # ring membership passed
205: ok 2206 # correct SSSR count
205: ok 2207 # ring membership passed
205: ok 2208 # correct SSSR count
205: ok 2209 # ring membership passed
205: ok 2210 # correct SSSR count
205: ok 2211 # ring membership passed
205: ok 2212 # correct SSSR count
205: ok 2213 # ring membership passed
205: ok 2214 # correct SSSR count
205: ok 2215 # ring membership passed
205: ok 2216 # correct SSSR count
205: ok 2217 # ring membership passed
205: ok 2218 # correct SSSR count
205: ok 2219 # ring membership passed
205: ok 2220 # correct ring bond data
205: ok 2221 # correct ring bond data
205: ok 2222 # correct ring bond data
205: ok 2223 # correct ring bond data
205: ok 2224 # correct ring bond data
205: ok 2225 # correct ring bond data
205: ok 2226 # correct ring bond data
205: ok 2227 # correct ring bond data
205: ok 2228 # correct ring bond data
205: ok 2229 # correct ring bond data
205: ok 2230 # correct ring bond data
205: ok 2231 # correct ring bond data
205: ok 2232 # correct ring bond data
205: ok 2233 # correct ring bond data
205: ok 2234 # correct ring bond data
205: ok 2235 # correct ring bond data
205: ok 2236 # correct ring bond data
205: ok 2237 # correct ring bond data
205: ok 2238 # correct ring bond data
205: ok 2239 # correct ring bond data
205: ok 2240 # SSSR size matches reference
205: ok 2241 # correct SSSR count
205: ok 2242 # ring membership passed
205: ok 2243 # correct SSSR count
205: ok 2244 # ring membership passed
205: ok 2245 # correct SSSR count
205: ok 2246 # ring membership passed
205: ok 2247 # correct SSSR count
205: ok 2248 # ring membership passed
205: ok 2249 # correct SSSR count
205: ok 2250 # ring membership passed
205: ok 2251 # correct SSSR count
205: ok 2252 # ring membership passed
205: ok 2253 # correct SSSR count
205: ok 2254 # ring membership passed
205: ok 2255 # correct SSSR count
205: ok 2256 # ring membership passed
205: ok 2257 # correct SSSR count
205: ok 2258 # ring membership passed
205: ok 2259 # correct SSSR count
205: ok 2260 # ring membership passed
205: ok 2261 # correct SSSR count
205: ok 2262 # ring membership passed
205: ok 2263 # correct SSSR count
205: ok 2264 # ring membership passed
205: ok 2265 # correct SSSR count
205: ok 2266 # ring membership passed
205: ok 2267 # correct SSSR count
205: ok 2268 # ring membership passed
205: ok 2269 # correct SSSR count
205: ok 2270 # ring membership passed
205: ok 2271 # correct SSSR count
205: ok 2272 # ring membership passed
205: ok 2273 # correct SSSR count
205: ok 2274 # ring membership passed
205: ok 2275 # correct SSSR count
205: ok 2276 # ring membership passed
205: ok 2277 # correct SSSR count
205: ok 2278 # ring membership passed
205: ok 2279 # correct ring bond data
205: ok 2280 # correct ring bond data
205: ok 2281 # correct ring bond data
205: ok 2282 # correct ring bond data
205: ok 2283 # correct ring bond data
205: ok 2284 # correct ring bond data
205: ok 2285 # correct ring bond data
205: ok 2286 # correct ring bond data
205: ok 2287 # correct ring bond data
205: ok 2288 # correct ring bond data
205: ok 2289 # correct ring bond data
205: ok 2290 # correct ring bond data
205: ok 2291 # correct ring bond data
205: ok 2292 # correct ring bond data
205: ok 2293 # correct ring bond data
205: ok 2294 # correct ring bond data
205: ok 2295 # correct ring bond data
205: ok 2296 # correct ring bond data
205: ok 2297 # correct ring bond data
205: ok 2298 # SSSR size matches reference
205: ok 2299 # correct SSSR count
205: ok 2300 # ring membership passed
205: ok 2301 # correct SSSR count
205: ok 2302 # ring membership passed
205: ok 2303 # correct SSSR count
205: ok 2304 # ring membership passed
205: ok 2305 # correct SSSR count
205: ok 2306 # ring membership passed
205: ok 2307 # correct SSSR count
205: ok 2308 # ring membership passed
205: ok 2309 # correct SSSR count
205: ok 2310 # ring membership passed
205: ok 2311 # correct SSSR count
205: ok 2312 # ring membership passed
205: ok 2313 # correct SSSR count
205: ok 2314 # ring membership passed
205: ok 2315 # correct SSSR count
205: ok 2316 # ring membership passed
205: ok 2317 # correct SSSR count
205: ok 2318 # ring membership passed
205: ok 2319 # correct SSSR count
205: ok 2320 # ring membership passed
205: ok 2321 # correct SSSR count
205: ok 2322 # ring membership passed
205: ok 2323 # correct SSSR count
205: ok 2324 # ring membership passed
205: ok 2325 # correct SSSR count
205: ok 2326 # ring membership passed
205: ok 2327 # correct SSSR count
205: ok 2328 # ring membership passed
205: ok 2329 # correct SSSR count
205: ok 2330 # ring membership passed
205: ok 2331 # correct SSSR count
205: ok 2332 # ring membership passed
205: ok 2333 # correct SSSR count
205: ok 2334 # ring membership passed
205: ok 2335 # correct ring bond data
205: ok 2336 # correct ring bond data
205: ok 2337 # correct ring bond data
205: ok 2338 # correct ring bond data
205: ok 2339 # correct ring bond data
205: ok 2340 # correct ring bond data
205: ok 2341 # correct ring bond data
205: ok 2342 # correct ring bond data
205: ok 2343 # correct ring bond data
205: ok 2344 # correct ring bond data
205: ok 2345 # correct ring bond data
205: ok 2346 # correct ring bond data
205: ok 2347 # correct ring bond data
205: ok 2348 # correct ring bond data
205: ok 2349 # correct ring bond data
205: ok 2350 # correct ring bond data
205: ok 2351 # SSSR size matches reference
205: ok 2352 # correct SSSR count
205: ok 2353 # ring membership passed
205: ok 2354 # correct SSSR count
205: ok 2355 # ring membership passed
205: ok 2356 # correct SSSR count
205: ok 2357 # ring membership passed
205: ok 2358 # correct SSSR count
205: ok 2359 # ring membership passed
205: ok 2360 # correct SSSR count
205: ok 2361 # ring membership passed
205: ok 2362 # correct SSSR count
205: ok 2363 # ring membership passed
205: ok 2364 # correct SSSR count
205: ok 2365 # ring membership passed
205: ok 2366 # correct SSSR count
205: ok 2367 # ring membership passed
205: ok 2368 # correct SSSR count
205: ok 2369 # ring membership passed
205: ok 2370 # correct SSSR count
205: ok 2371 # ring membership passed
205: ok 2372 # correct SSSR count
205: ok 2373 # ring membership passed
205: ok 2374 # correct SSSR count
205: ok 2375 # ring membership passed
205: ok 2376 # correct SSSR count
205: ok 2377 # ring membership passed
205: ok 2378 # correct SSSR count
205: ok 2379 # ring membership passed
205: ok 2380 # correct SSSR count
205: ok 2381 # ring membership passed
205: ok 2382 # correct ring bond data
205: ok 2383 # correct ring bond data
205: ok 2384 # correct ring bond data
205: ok 2385 # correct ring bond data
205: ok 2386 # correct ring bond data
205: ok 2387 # correct ring bond data
205: ok 2388 # correct ring bond data
205: ok 2389 # correct ring bond data
205: ok 2390 # correct ring bond data
205: ok 2391 # correct ring bond data
205: ok 2392 # correct ring bond data
205: ok 2393 # correct ring bond data
205: ok 2394 # correct ring bond data
205: ok 2395 # correct ring bond data
205: ok 2396 # correct ring bond data
205: ok 2397 # correct ring bond data
205: ok 2398 # SSSR size matches reference
205: ok 2399 # correct SSSR count
205: ok 2400 # ring membership passed
205: ok 2401 # correct SSSR count
205: ok 2402 # ring membership passed
205: ok 2403 # correct SSSR count
205: ok 2404 # ring membership passed
205: ok 2405 # correct SSSR count
205: ok 2406 # ring membership passed
205: ok 2407 # correct SSSR count
205: ok 2408 # ring membership passed
205: ok 2409 # correct SSSR count
205: ok 2410 # ring membership passed
205: ok 2411 # correct SSSR count
205: ok 2412 # ring membership passed
205: ok 2413 # correct SSSR count
205: ok 2414 # ring membership passed
205: ok 2415 # correct SSSR count
205: ok 2416 # ring membership passed
205: ok 2417 # correct SSSR count
205: ok 2418 # ring membership passed
205: ok 2419 # correct SSSR count
205: ok 2420 # ring membership passed
205: ok 2421 # correct SSSR count
205: ok 2422 # ring membership passed
205: ok 2423 # correct SSSR count
205: ok 2424 # ring membership passed
205: ok 2425 # correct SSSR count
205: ok 2426 # ring membership passed
205: ok 2427 # correct SSSR count
205: ok 2428 # ring membership passed
205: ok 2429 # correct ring bond data
205: ok 2430 # correct ring bond data
205: ok 2431 # correct ring bond data
205: ok 2432 # correct ring bond data
205: ok 2433 # correct ring bond data
205: ok 2434 # correct ring bond data
205: ok 2435 # correct ring bond data
205: ok 2436 # correct ring bond data
205: ok 2437 # correct ring bond data
205: ok 2438 # correct ring bond data
205: ok 2439 # correct ring bond data
205: ok 2440 # correct ring bond data
205: ok 2441 # correct ring bond data
205: ok 2442 # correct ring bond data
205: ok 2443 # correct ring bond data
205: ok 2444 # correct ring bond data
205: ok 2445 # correct ring bond data
205: ok 2446 # correct ring bond data
205: ok 2447 # correct ring bond data
205: ok 2448 # SSSR size matches reference
205: ok 2449 # correct SSSR count
205: ok 2450 # ring membership passed
205: ok 2451 # correct SSSR count
205: ok 2452 # ring membership passed
205: ok 2453 # correct SSSR count
205: ok 2454 # ring membership passed
205: ok 2455 # correct SSSR count
205: ok 2456 # ring membership passed
205: ok 2457 # correct SSSR count
205: ok 2458 # ring membership passed
205: ok 2459 # correct SSSR count
205: ok 2460 # ring membership passed
205: ok 2461 # correct SSSR count
205: ok 2462 # ring membership passed
205: ok 2463 # correct SSSR count
205: ok 2464 # ring membership passed
205: ok 2465 # correct SSSR count
205: ok 2466 # ring membership passed
205: ok 2467 # correct SSSR count
205: ok 2468 # ring membership passed
205: ok 2469 # correct SSSR count
205: ok 2470 # ring membership passed
205: ok 2471 # correct SSSR count
205: ok 2472 # ring membership passed
205: ok 2473 # correct SSSR count
205: ok 2474 # ring membership passed
205: ok 2475 # correct SSSR count
205: ok 2476 # ring membership passed
205: ok 2477 # correct SSSR count
205: ok 2478 # ring membership passed
205: ok 2479 # correct SSSR count
205: ok 2480 # ring membership passed
205: ok 2481 # correct SSSR count
205: ok 2482 # ring membership passed
205: ok 2483 # correct SSSR count
205: ok 2484 # ring membership passed
205: ok 2485 # correct ring bond data
205: ok 2486 # correct ring bond data
205: ok 2487 # correct ring bond data
205: ok 2488 # correct ring bond data
205: ok 2489 # correct ring bond data
205: ok 2490 # correct ring bond data
205: ok 2491 # correct ring bond data
205: ok 2492 # correct ring bond data
205: ok 2493 # correct ring bond data
205: ok 2494 # correct ring bond data
205: ok 2495 # correct ring bond data
205: ok 2496 # correct ring bond data
205: ok 2497 # correct ring bond data
205: ok 2498 # correct ring bond data
205: ok 2499 # correct ring bond data
205: ok 2500 # correct ring bond data
205: ok 2501 # correct ring bond data
205: ok 2502 # correct ring bond data
205: ok 2503 # correct ring bond data
205: ok 2504 # correct ring bond data
205: ok 2505 # SSSR size matches reference
205: ok 2506 # correct SSSR count
205: ok 2507 # ring membership passed
205: ok 2508 # correct SSSR count
205: ok 2509 # ring membership passed
205: ok 2510 # correct SSSR count
205: ok 2511 # ring membership passed
205: ok 2512 # correct SSSR count
205: ok 2513 # ring membership passed
205: ok 2514 # correct SSSR count
205: ok 2515 # ring membership passed
205: ok 2516 # correct SSSR count
205: ok 2517 # ring membership passed
205: ok 2518 # correct SSSR count
205: ok 2519 # ring membership passed
205: ok 2520 # correct SSSR count
205: ok 2521 # ring membership passed
205: ok 2522 # correct SSSR count
205: ok 2523 # ring membership passed
205: ok 2524 # correct SSSR count
205: ok 2525 # ring membership passed
205: ok 2526 # correct SSSR count
205: ok 2527 # ring membership passed
205: ok 2528 # correct SSSR count
205: ok 2529 # ring membership passed
205: ok 2530 # correct SSSR count
205: ok 2531 # ring membership passed
205: ok 2532 # correct SSSR count
205: ok 2533 # ring membership passed
205: ok 2534 # correct SSSR count
205: ok 2535 # ring membership passed
205: ok 2536 # correct SSSR count
205: ok 2537 # ring membership passed
205: ok 2538 # correct SSSR count
205: ok 2539 # ring membership passed
205: ok 2540 # correct SSSR count
205: ok 2541 # ring membership passed
205: ok 2542 # correct SSSR count
205: ok 2543 # ring membership passed
205: ok 2544 # correct SSSR count
205: ok 2545 # ring membership passed
205: ok 2546 # correct ring bond data
205: ok 2547 # correct ring bond data
205: ok 2548 # correct ring bond data
205: ok 2549 # correct ring bond data
205: ok 2550 # correct ring bond data
205: ok 2551 # correct ring bond data
205: ok 2552 # correct ring bond data
205: ok 2553 # correct ring bond data
205: ok 2554 # correct ring bond data
205: ok 2555 # correct ring bond data
205: ok 2556 # correct ring bond data
205: ok 2557 # correct ring bond data
205: ok 2558 # correct ring bond data
205: ok 2559 # correct ring bond data
205: ok 2560 # correct ring bond data
205: ok 2561 # SSSR size matches reference
205: ok 2562 # correct SSSR count
205: ok 2563 # ring membership passed
205: ok 2564 # correct SSSR count
205: ok 2565 # ring membership passed
205: ok 2566 # correct SSSR count
205: ok 2567 # ring membership passed
205: ok 2568 # correct SSSR count
205: ok 2569 # ring membership passed
205: ok 2570 # correct SSSR count
205: ok 2571 # ring membership passed
205: ok 2572 # correct SSSR count
205: ok 2573 # ring membership passed
205: ok 2574 # correct SSSR count
205: ok 2575 # ring membership passed
205: ok 2576 # correct SSSR count
205: ok 2577 # ring membership passed
205: ok 2578 # correct SSSR count
205: ok 2579 # ring membership passed
205: ok 2580 # correct SSSR count
205: ok 2581 # ring membership passed
205: ok 2582 # correct SSSR count
205: ok 2583 # ring membership passed
205: ok 2584 # correct SSSR count
205: ok 2585 # ring membership passed
205: ok 2586 # correct SSSR count
205: ok 2587 # ring membership passed
205: ok 2588 # correct SSSR count
205: ok 2589 # ring membership passed
205: ok 2590 # correct ring bond data
205: ok 2591 # correct ring bond data
205: ok 2592 # correct ring bond data
205: ok 2593 # correct ring bond data
205: ok 2594 # correct ring bond data
205: ok 2595 # correct ring bond data
205: ok 2596 # correct ring bond data
205: ok 2597 # correct ring bond data
205: ok 2598 # correct ring bond data
205: ok 2599 # correct ring bond data
205: ok 2600 # correct ring bond data
205: ok 2601 # correct ring bond data
205: ok 2602 # correct ring bond data
205: ok 2603 # correct ring bond data
205: ok 2604 # correct ring bond data
205: ok 2605 # correct ring bond data
205: ok 2606 # correct ring bond data
205: ok 2607 # correct ring bond data
205: ok 2608 # correct ring bond data
205: ok 2609 # correct ring bond data
205: ok 2610 # correct ring bond data
205: ok 2611 # correct ring bond data
205: ok 2612 # SSSR size matches reference
205: ok 2613 # correct SSSR count
205: ok 2614 # ring membership passed
205: ok 2615 # correct SSSR count
205: ok 2616 # ring membership passed
205: ok 2617 # correct SSSR count
205: ok 2618 # ring membership passed
205: ok 2619 # correct SSSR count
205: ok 2620 # ring membership passed
205: ok 2621 # correct SSSR count
205: ok 2622 # ring membership passed
205: ok 2623 # correct SSSR count
205: ok 2624 # ring membership passed
205: ok 2625 # correct SSSR count
205: ok 2626 # ring membership passed
205: ok 2627 # correct SSSR count
205: ok 2628 # ring membership passed
205: ok 2629 # correct SSSR count
205: ok 2630 # ring membership passed
205: ok 2631 # correct SSSR count
205: ok 2632 # ring membership passed
205: ok 2633 # correct SSSR count
205: ok 2634 # ring membership passed
205: ok 2635 # correct SSSR count
205: ok 2636 # ring membership passed
205: ok 2637 # correct SSSR count
205: ok 2638 # ring membership passed
205: ok 2639 # correct SSSR count
205: ok 2640 # ring membership passed
205: ok 2641 # correct SSSR count
205: ok 2642 # ring membership passed
205: ok 2643 # correct SSSR count
205: ok 2644 # ring membership passed
205: ok 2645 # correct SSSR count
205: ok 2646 # ring membership passed
205: ok 2647 # correct SSSR count
205: ok 2648 # ring membership passed
205: ok 2649 # correct SSSR count
205: ok 2650 # ring membership passed
205: ok 2651 # correct SSSR count
205: ok 2652 # ring membership passed
205: ok 2653 # correct ring bond data
205: ok 2654 # correct ring bond data
205: ok 2655 # correct ring bond data
205: ok 2656 # correct ring bond data
205: ok 2657 # correct ring bond data
205: ok 2658 # correct ring bond data
205: ok 2659 # correct ring bond data
205: ok 2660 # correct ring bond data
205: ok 2661 # correct ring bond data
205: ok 2662 # correct ring bond data
205: ok 2663 # correct ring bond data
205: ok 2664 # correct ring bond data
205: ok 2665 # correct ring bond data
205: ok 2666 # correct ring bond data
205: ok 2667 # correct ring bond data
205: ok 2668 # correct ring bond data
205: ok 2669 # correct ring bond data
205: ok 2670 # correct ring bond data
205: ok 2671 # correct ring bond data
205: ok 2672 # correct ring bond data
205: ok 2673 # correct ring bond data
205: ok 2674 # correct ring bond data
205: ok 2675 # SSSR size matches reference
205: ok 2676 # correct SSSR count
205: ok 2677 # ring membership passed
205: ok 2678 # correct SSSR count
205: ok 2679 # ring membership passed
205: ok 2680 # correct SSSR count
205: ok 2681 # ring membership passed
205: ok 2682 # correct SSSR count
205: ok 2683 # ring membership passed
205: ok 2684 # correct SSSR count
205: ok 2685 # ring membership passed
205: ok 2686 # correct SSSR count
205: ok 2687 # ring membership passed
205: ok 2688 # correct SSSR count
205: ok 2689 # ring membership passed
205: ok 2690 # correct SSSR count
205: ok 2691 # ring membership passed
205: ok 2692 # correct SSSR count
205: ok 2693 # ring membership passed
205: ok 2694 # correct SSSR count
205: ok 2695 # ring membership passed
205: ok 2696 # correct SSSR count
205: ok 2697 # ring membership passed
205: ok 2698 # correct SSSR count
205: ok 2699 # ring membership passed
205: ok 2700 # correct SSSR count
205: ok 2701 # ring membership passed
205: ok 2702 # correct SSSR count
205: ok 2703 # ring membership passed
205: ok 2704 # correct SSSR count
205: ok 2705 # ring membership passed
205: ok 2706 # correct SSSR count
205: ok 2707 # ring membership passed
205: ok 2708 # correct SSSR count
205: ok 2709 # ring membership passed
205: ok 2710 # correct SSSR count
205: ok 2711 # ring membership passed
205: ok 2712 # correct SSSR count
205: ok 2713 # ring membership passed
205: ok 2714 # correct SSSR count
205: ok 2715 # ring membership passed
205: ok 2716 # correct ring bond data
205: ok 2717 # correct ring bond data
205: ok 2718 # correct ring bond data
205: ok 2719 # correct ring bond data
205: ok 2720 # correct ring bond data
205: ok 2721 # correct ring bond data
205: ok 2722 # correct ring bond data
205: ok 2723 # correct ring bond data
205: ok 2724 # correct ring bond data
205: ok 2725 # correct ring bond data
205: ok 2726 # correct ring bond data
205: ok 2727 # correct ring bond data
205: ok 2728 # correct ring bond data
205: ok 2729 # correct ring bond data
205: ok 2730 # correct ring bond data
205: ok 2731 # correct ring bond data
205: ok 2732 # SSSR size matches reference
205: ok 2733 # correct SSSR count
205: ok 2734 # ring membership passed
205: ok 2735 # correct SSSR count
205: ok 2736 # ring membership passed
205: ok 2737 # correct SSSR count
205: ok 2738 # ring membership passed
205: ok 2739 # correct SSSR count
205: ok 2740 # ring membership passed
205: ok 2741 # correct SSSR count
205: ok 2742 # ring membership passed
205: ok 2743 # correct SSSR count
205: ok 2744 # ring membership passed
205: ok 2745 # correct SSSR count
205: ok 2746 # ring membership passed
205: ok 2747 # correct SSSR count
205: ok 2748 # ring membership passed
205: ok 2749 # correct SSSR count
205: ok 2750 # ring membership passed
205: ok 2751 # correct SSSR count
205: ok 2752 # ring membership passed
205: ok 2753 # correct SSSR count
205: ok 2754 # ring membership passed
205: ok 2755 # correct SSSR count
205: ok 2756 # ring membership passed
205: ok 2757 # correct SSSR count
205: ok 2758 # ring membership passed
205: ok 2759 # correct SSSR count
205: ok 2760 # ring membership passed
205: ok 2761 # correct SSSR count
205: ok 2762 # ring membership passed
205: ok 2763 # correct ring bond data
205: ok 2764 # correct ring bond data
205: ok 2765 # correct ring bond data
205: ok 2766 # correct ring bond data
205: ok 2767 # correct ring bond data
205: ok 2768 # correct ring bond data
205: ok 2769 # correct ring bond data
205: ok 2770 # correct ring bond data
205: ok 2771 # correct ring bond data
205: ok 2772 # correct ring bond data
205: ok 2773 # correct ring bond data
205: ok 2774 # correct ring bond data
205: ok 2775 # correct ring bond data
205: ok 2776 # correct ring bond data
205: ok 2777 # correct ring bond data
205: ok 2778 # correct ring bond data
205: ok 2779 # correct ring bond data
205: ok 2780 # correct ring bond data
205: ok 2781 # correct ring bond data
205: ok 2782 # correct ring bond data
205: ok 2783 # SSSR size matches reference
205: ok 2784 # correct SSSR count
205: ok 2785 # ring membership passed
205: ok 2786 # correct SSSR count
205: ok 2787 # ring membership passed
205: ok 2788 # correct SSSR count
205: ok 2789 # ring membership passed
205: ok 2790 # correct SSSR count
205: ok 2791 # ring membership passed
205: ok 2792 # correct SSSR count
205: ok 2793 # ring membership passed
205: ok 2794 # correct SSSR count
205: ok 2795 # ring membership passed
205: ok 2796 # correct SSSR count
205: ok 2797 # ring membership passed
205: ok 2798 # correct SSSR count
205: ok 2799 # ring membership passed
205: ok 2800 # correct SSSR count
205: ok 2801 # ring membership passed
205: ok 2802 # correct SSSR count
205: ok 2803 # ring membership passed
205: ok 2804 # correct SSSR count
205: ok 2805 # ring membership passed
205: ok 2806 # correct SSSR count
205: ok 2807 # ring membership passed
205: ok 2808 # correct SSSR count
205: ok 2809 # ring membership passed
205: ok 2810 # correct SSSR count
205: ok 2811 # ring membership passed
205: ok 2812 # correct SSSR count
205: ok 2813 # ring membership passed
205: ok 2814 # correct SSSR count
205: ok 2815 # ring membership passed
205: ok 2816 # correct SSSR count
205: ok 2817 # ring membership passed
205: ok 2818 # correct SSSR count
205: ok 2819 # ring membership passed
205: ok 2820 # correct SSSR count
205: ok 2821 # ring membership passed
205: ok 2822 # correct SSSR count
205: ok 2823 # ring membership passed
205: ok 2824 # correct ring bond data
205: ok 2825 # correct ring bond data
205: ok 2826 # correct ring bond data
205: ok 2827 # correct ring bond data
205: ok 2828 # correct ring bond data
205: ok 2829 # correct ring bond data
205: ok 2830 # correct ring bond data
205: ok 2831 # correct ring bond data
205: ok 2832 # correct ring bond data
205: ok 2833 # correct ring bond data
205: ok 2834 # correct ring bond data
205: ok 2835 # correct ring bond data
205: ok 2836 # correct ring bond data
205: ok 2837 # correct ring bond data
205: ok 2838 # correct ring bond data
205: ok 2839 # correct ring bond data
205: ok 2840 # correct ring bond data
205: ok 2841 # correct ring bond data
205: ok 2842 # correct ring bond data
205: ok 2843 # correct ring bond data
205: ok 2844 # correct ring bond data
205: ok 2845 # correct ring bond data
205: ok 2846 # correct ring bond data
205: ok 2847 # correct ring bond data
205: ok 2848 # SSSR size matches reference
205: ok 2849 # correct SSSR count
205: ok 2850 # ring membership passed
205: ok 2851 # correct SSSR count
205: ok 2852 # ring membership passed
205: ok 2853 # correct SSSR count
205: ok 2854 # ring membership passed
205: ok 2855 # correct SSSR count
205: ok 2856 # ring membership passed
205: ok 2857 # correct SSSR count
205: ok 2858 # ring membership passed
205: ok 2859 # correct SSSR count
205: ok 2860 # ring membership passed
205: ok 2861 # correct SSSR count
205: ok 2862 # ring membership passed
205: ok 2863 # correct SSSR count
205: ok 2864 # ring membership passed
205: ok 2865 # correct SSSR count
205: ok 2866 # ring membership passed
205: ok 2867 # correct SSSR count
205: ok 2868 # ring membership passed
205: ok 2869 # correct SSSR count
205: ok 2870 # ring membership passed
205: ok 2871 # correct SSSR count
205: ok 2872 # ring membership passed
205: ok 2873 # correct SSSR count
205: ok 2874 # ring membership passed
205: ok 2875 # correct SSSR count
205: ok 2876 # ring membership passed
205: ok 2877 # correct SSSR count
205: ok 2878 # ring membership passed
205: ok 2879 # correct SSSR count
205: ok 2880 # ring membership passed
205: ok 2881 # correct SSSR count
205: ok 2882 # ring membership passed
205: ok 2883 # correct SSSR count
205: ok 2884 # ring membership passed
205: ok 2885 # correct SSSR count
205: ok 2886 # ring membership passed
205: ok 2887 # correct SSSR count
205: ok 2888 # ring membership passed
205: ok 2889 # correct SSSR count
205: ok 2890 # ring membership passed
205: ok 2891 # correct ring bond data
205: ok 2892 # correct ring bond data
205: ok 2893 # correct ring bond data
205: ok 2894 # correct ring bond data
205: ok 2895 # correct ring bond data
205: ok 2896 # correct ring bond data
205: ok 2897 # correct ring bond data
205: ok 2898 # correct ring bond data
205: ok 2899 # correct ring bond data
205: ok 2900 # correct ring bond data
205: ok 2901 # correct ring bond data
205: ok 2902 # correct ring bond data
205: ok 2903 # correct ring bond data
205: ok 2904 # correct ring bond data
205: ok 2905 # correct ring bond data
205: ok 2906 # correct ring bond data
205: ok 2907 # correct ring bond data
205: ok 2908 # correct ring bond data
205: ok 2909 # correct ring bond data
205: ok 2910 # correct ring bond data
205: ok 2911 # correct ring bond data
205: ok 2912 # correct ring bond data
205: ok 2913 # correct ring bond data
205: ok 2914 # correct ring bond data
205: ok 2915 # correct ring bond data
205: ok 2916 # correct ring bond data
205: ok 2917 # correct ring bond data
205: ok 2918 # correct ring bond data
205: ok 2919 # correct ring bond data
205: ok 2920 # correct ring bond data
205: ok 2921 # correct ring bond data
205: ok 2922 # SSSR size matches reference
205: ok 2923 # correct SSSR count
205: ok 2924 # ring membership passed
205: ok 2925 # correct SSSR count
205: ok 2926 # ring membership passed
205: ok 2927 # correct SSSR count
205: ok 2928 # ring membership passed
205: ok 2929 # correct SSSR count
205: ok 2930 # ring membership passed
205: ok 2931 # correct SSSR count
205: ok 2932 # ring membership passed
205: ok 2933 # correct SSSR count
205: ok 2934 # ring membership passed
205: ok 2935 # correct SSSR count
205: ok 2936 # ring membership passed
205: ok 2937 # correct SSSR count
205: ok 2938 # ring membership passed
205: ok 2939 # correct SSSR count
205: ok 2940 # ring membership passed
205: ok 2941 # correct SSSR count
205: ok 2942 # ring membership passed
205: ok 2943 # correct SSSR count
205: ok 2944 # ring membership passed
205: ok 2945 # correct SSSR count
205: ok 2946 # ring membership passed
205: ok 2947 # correct SSSR count
205: ok 2948 # ring membership passed
205: ok 2949 # correct SSSR count
205: ok 2950 # ring membership passed
205: ok 2951 # correct SSSR count
205: ok 2952 # ring membership passed
205: ok 2953 # correct SSSR count
205: ok 2954 # ring membership passed
205: ok 2955 # correct SSSR count
205: ok 2956 # ring membership passed
205: ok 2957 # correct SSSR count
205: ok 2958 # ring membership passed
205: ok 2959 # correct SSSR count
205: ok 2960 # ring membership passed
205: ok 2961 # correct SSSR count
205: ok 2962 # ring membership passed
205: ok 2963 # correct SSSR count
205: ok 2964 # ring membership passed
205: ok 2965 # correct SSSR count
205: ok 2966 # ring membership passed
205: ok 2967 # correct SSSR count
205: ok 2968 # ring membership passed
205: ok 2969 # correct SSSR count
205: ok 2970 # ring membership passed
205: ok 2971 # correct SSSR count
205: ok 2972 # ring membership passed
205: ok 2973 # correct SSSR count
205: ok 2974 # ring membership passed
205: ok 2975 # correct SSSR count
205: ok 2976 # ring membership passed
205: ok 2977 # correct ring bond data
205: ok 2978 # correct ring bond data
205: ok 2979 # correct ring bond data
205: ok 2980 # correct ring bond data
205: ok 2981 # correct ring bond data
205: ok 2982 # correct ring bond data
205: ok 2983 # correct ring bond data
205: ok 2984 # correct ring bond data
205: ok 2985 # correct ring bond data
205: ok 2986 # correct ring bond data
205: ok 2987 # correct ring bond data
205: ok 2988 # correct ring bond data
205: ok 2989 # correct ring bond data
205: ok 2990 # correct ring bond data
205: ok 2991 # correct ring bond data
205: ok 2992 # SSSR size matches reference
205: ok 2993 # correct SSSR count
205: ok 2994 # ring membership passed
205: ok 2995 # correct SSSR count
205: ok 2996 # ring membership passed
205: ok 2997 # correct SSSR count
205: ok 2998 # ring membership passed
205: ok 2999 # correct SSSR count
205: ok 3000 # ring membership passed
205: ok 3001 # correct SSSR count
205: ok 3002 # ring membership passed
205: ok 3003 # correct SSSR count
205: ok 3004 # ring membership passed
205: ok 3005 # correct SSSR count
205: ok 3006 # ring membership passed
205: ok 3007 # correct SSSR count
205: ok 3008 # ring membership passed
205: ok 3009 # correct SSSR count
205: ok 3010 # ring membership passed
205: ok 3011 # correct SSSR count
205: ok 3012 # ring membership passed
205: ok 3013 # correct SSSR count
205: ok 3014 # ring membership passed
205: ok 3015 # correct SSSR count
205: ok 3016 # ring membership passed
205: ok 3017 # correct SSSR count
205: ok 3018 # ring membership passed
205: ok 3019 # correct SSSR count
205: ok 3020 # ring membership passed
205: ok 3021 # correct ring bond data
205: ok 3022 # correct ring bond data
205: ok 3023 # correct ring bond data
205: ok 3024 # correct ring bond data
205: ok 3025 # correct ring bond data
205: ok 3026 # correct ring bond data
205: ok 3027 # correct ring bond data
205: ok 3028 # correct ring bond data
205: ok 3029 # correct ring bond data
205: ok 3030 # correct ring bond data
205: ok 3031 # correct ring bond data
205: ok 3032 # correct ring bond data
205: ok 3033 # correct ring bond data
205: ok 3034 # correct ring bond data
205: ok 3035 # correct ring bond data
205: ok 3036 # correct ring bond data
205: ok 3037 # correct ring bond data
205: ok 3038 # correct ring bond data
205: ok 3039 # correct ring bond data
205: ok 3040 # correct ring bond data
205: ok 3041 # SSSR size matches reference
205: ok 3042 # correct SSSR count
205: ok 3043 # ring membership passed
205: ok 3044 # correct SSSR count
205: ok 3045 # ring membership passed
205: ok 3046 # correct SSSR count
205: ok 3047 # ring membership passed
205: ok 3048 # correct SSSR count
205: ok 3049 # ring membership passed
205: ok 3050 # correct SSSR count
205: ok 3051 # ring membership passed
205: ok 3052 # correct SSSR count
205: ok 3053 # ring membership passed
205: ok 3054 # correct SSSR count
205: ok 3055 # ring membership passed
205: ok 3056 # correct SSSR count
205: ok 3057 # ring membership passed
205: ok 3058 # correct SSSR count
205: ok 3059 # ring membership passed
205: ok 3060 # correct SSSR count
205: ok 3061 # ring membership passed
205: ok 3062 # correct SSSR count
205: ok 3063 # ring membership passed
205: ok 3064 # correct SSSR count
205: ok 3065 # ring membership passed
205: ok 3066 # correct SSSR count
205: ok 3067 # ring membership passed
205: ok 3068 # correct SSSR count
205: ok 3069 # ring membership passed
205: ok 3070 # correct SSSR count
205: ok 3071 # ring membership passed
205: ok 3072 # correct SSSR count
205: ok 3073 # ring membership passed
205: ok 3074 # correct SSSR count
205: ok 3075 # ring membership passed
205: ok 3076 # correct SSSR count
205: ok 3077 # ring membership passed
205: ok 3078 # correct SSSR count
205: ok 3079 # ring membership passed
205: ok 3080 # correct ring bond data
205: ok 3081 # correct ring bond data
205: ok 3082 # correct ring bond data
205: ok 3083 # correct ring bond data
205: ok 3084 # correct ring bond data
205: ok 3085 # correct ring bond data
205: ok 3086 # correct ring bond data
205: ok 3087 # correct ring bond data
205: ok 3088 # correct ring bond data
205: ok 3089 # correct ring bond data
205: ok 3090 # correct ring bond data
205: ok 3091 # correct ring bond data
205: ok 3092 # correct ring bond data
205: ok 3093 # correct ring bond data
205: ok 3094 # correct ring bond data
205: ok 3095 # correct ring bond data
205: ok 3096 # correct ring bond data
205: ok 3097 # correct ring bond data
205: ok 3098 # correct ring bond data
205: ok 3099 # correct ring bond data
205: ok 3100 # correct ring bond data
205: ok 3101 # SSSR size matches reference
205: ok 3102 # correct SSSR count
205: ok 3103 # ring membership passed
205: ok 3104 # correct SSSR count
205: ok 3105 # ring membership passed
205: ok 3106 # correct SSSR count
205: ok 3107 # ring membership passed
205: ok 3108 # correct SSSR count
205: ok 3109 # ring membership passed
205: ok 3110 # correct SSSR count
205: ok 3111 # ring membership passed
205: ok 3112 # correct SSSR count
205: ok 3113 # ring membership passed
205: ok 3114 # correct SSSR count
205: ok 3115 # ring membership passed
205: ok 3116 # correct SSSR count
205: ok 3117 # ring membership passed
205: ok 3118 # correct SSSR count
205: ok 3119 # ring membership passed
205: ok 3120 # correct SSSR count
205: ok 3121 # ring membership passed
205: ok 3122 # correct SSSR count
205: ok 3123 # ring membership passed
205: ok 3124 # correct SSSR count
205: ok 3125 # ring membership passed
205: ok 3126 # correct SSSR count
205: ok 3127 # ring membership passed
205: ok 3128 # correct SSSR count
205: ok 3129 # ring membership passed
205: ok 3130 # correct SSSR count
205: ok 3131 # ring membership passed
205: ok 3132 # correct SSSR count
205: ok 3133 # ring membership passed
205: ok 3134 # correct SSSR count
205: ok 3135 # ring membership passed
205: ok 3136 # correct SSSR count
205: ok 3137 # ring membership passed
205: ok 3138 # correct SSSR count
205: ok 3139 # ring membership passed
205: ok 3140 # correct SSSR count
205: ok 3141 # ring membership passed
205: ok 3142 # correct ring bond data
205: ok 3143 # correct ring bond data
205: ok 3144 # correct ring bond data
205: ok 3145 # correct ring bond data
205: ok 3146 # correct ring bond data
205: ok 3147 # correct ring bond data
205: ok 3148 # correct ring bond data
205: ok 3149 # correct ring bond data
205: ok 3150 # correct ring bond data
205: ok 3151 # correct ring bond data
205: ok 3152 # correct ring bond data
205: ok 3153 # correct ring bond data
205: ok 3154 # correct ring bond data
205: ok 3155 # correct ring bond data
205: ok 3156 # correct ring bond data
205: ok 3157 # correct ring bond data
205: ok 3158 # correct ring bond data
205: ok 3159 # correct ring bond data
205: ok 3160 # correct ring bond data
205: ok 3161 # correct ring bond data
205: ok 3162 # correct ring bond data
205: ok 3163 # correct ring bond data
205: ok 3164 # SSSR size matches reference
205: ok 3165 # correct SSSR count
205: ok 3166 # ring membership passed
205: ok 3167 # correct SSSR count
205: ok 3168 # ring membership passed
205: ok 3169 # correct SSSR count
205: ok 3170 # ring membership passed
205: ok 3171 # correct SSSR count
205: ok 3172 # ring membership passed
205: ok 3173 # correct SSSR count
205: ok 3174 # ring membership passed
205: ok 3175 # correct SSSR count
205: ok 3176 # ring membership passed
205: ok 3177 # correct SSSR count
205: ok 3178 # ring membership passed
205: ok 3179 # correct SSSR count
205: ok 3180 # ring membership passed
205: ok 3181 # correct SSSR count
205: ok 3182 # ring membership passed
205: ok 3183 # correct SSSR count
205: ok 3184 # ring membership passed
205: ok 3185 # correct SSSR count
205: ok 3186 # ring membership passed
205: ok 3187 # correct SSSR count
205: ok 3188 # ring membership passed
205: ok 3189 # correct SSSR count
205: ok 3190 # ring membership passed
205: ok 3191 # correct SSSR count
205: ok 3192 # ring membership passed
205: ok 3193 # correct SSSR count
205: ok 3194 # ring membership passed
205: ok 3195 # correct SSSR count
205: ok 3196 # ring membership passed
205: ok 3197 # correct SSSR count
205: ok 3198 # ring membership passed
205: ok 3199 # correct SSSR count
205: ok 3200 # ring membership passed
205: ok 3201 # correct SSSR count
205: ok 3202 # ring membership passed
205: ok 3203 # correct SSSR count
205: ok 3204 # ring membership passed
205: ok 3205 # correct SSSR count
205: ok 3206 # ring membership passed
205: ok 3207 # correct SSSR count
205: ok 3208 # ring membership passed
205: ok 3209 # correct ring bond data
205: ok 3210 # correct ring bond data
205: ok 3211 # correct ring bond data
205: ok 3212 # correct ring bond data
205: ok 3213 # correct ring bond data
205: ok 3214 # correct ring bond data
205: ok 3215 # correct ring bond data
205: ok 3216 # correct ring bond data
205: ok 3217 # correct ring bond data
205: ok 3218 # correct ring bond data
205: ok 3219 # correct ring bond data
205: ok 3220 # correct ring bond data
205: ok 3221 # correct ring bond data
205: ok 3222 # correct ring bond data
205: ok 3223 # correct ring bond data
205: ok 3224 # correct ring bond data
205: ok 3225 # correct ring bond data
205: ok 3226 # correct ring bond data
205: ok 3227 # correct ring bond data
205: ok 3228 # correct ring bond data
205: ok 3229 # SSSR size matches reference
205: ok 3230 # correct SSSR count
205: ok 3231 # ring membership passed
205: ok 3232 # correct SSSR count
205: ok 3233 # ring membership passed
205: ok 3234 # correct SSSR count
205: ok 3235 # ring membership passed
205: ok 3236 # correct SSSR count
205: ok 3237 # ring membership passed
205: ok 3238 # correct SSSR count
205: ok 3239 # ring membership passed
205: ok 3240 # correct SSSR count
205: ok 3241 # ring membership passed
205: ok 3242 # correct SSSR count
205: ok 3243 # ring membership passed
205: ok 3244 # correct SSSR count
205: ok 3245 # ring membership passed
205: ok 3246 # correct SSSR count
205: ok 3247 # ring membership passed
205: ok 3248 # correct SSSR count
205: ok 3249 # ring membership passed
205: ok 3250 # correct SSSR count
205: ok 3251 # ring membership passed
205: ok 3252 # correct SSSR count
205: ok 3253 # ring membership passed
205: ok 3254 # correct SSSR count
205: ok 3255 # ring membership passed
205: ok 3256 # correct SSSR count
205: ok 3257 # ring membership passed
205: ok 3258 # correct SSSR count
205: ok 3259 # ring membership passed
205: ok 3260 # correct SSSR count
205: ok 3261 # ring membership passed
205: ok 3262 # correct SSSR count
205: ok 3263 # ring membership passed
205: ok 3264 # correct SSSR count
205: ok 3265 # ring membership passed
205: ok 3266 # correct SSSR count
205: ok 3267 # ring membership passed
205: ok 3268 # correct ring bond data
205: ok 3269 # correct ring bond data
205: ok 3270 # correct ring bond data
205: ok 3271 # correct ring bond data
205: ok 3272 # correct ring bond data
205: ok 3273 # correct ring bond data
205: ok 3274 # correct ring bond data
205: ok 3275 # correct ring bond data
205: ok 3276 # correct ring bond data
205: ok 3277 # correct ring bond data
205: ok 3278 # correct ring bond data
205: ok 3279 # correct ring bond data
205: ok 3280 # correct ring bond data
205: ok 3281 # correct ring bond data
205: ok 3282 # correct ring bond data
205: ok 3283 # correct ring bond data
205: ok 3284 # correct ring bond data
205: ok 3285 # correct ring bond data
205: ok 3286 # correct ring bond data
205: ok 3287 # correct ring bond data
205: ok 3288 # correct ring bond data
205: ok 3289 # correct ring bond data
205: ok 3290 # SSSR size matches reference
205: ok 3291 # correct SSSR count
205: ok 3292 # ring membership passed
205: ok 3293 # correct SSSR count
205: ok 3294 # ring membership passed
205: ok 3295 # correct SSSR count
205: ok 3296 # ring membership passed
205: ok 3297 # correct SSSR count
205: ok 3298 # ring membership passed
205: ok 3299 # correct SSSR count
205: ok 3300 # ring membership passed
205: ok 3301 # correct SSSR count
205: ok 3302 # ring membership passed
205: ok 3303 # correct SSSR count
205: ok 3304 # ring membership passed
205: ok 3305 # correct SSSR count
205: ok 3306 # ring membership passed
205: ok 3307 # correct SSSR count
205: ok 3308 # ring membership passed
205: ok 3309 # correct SSSR count
205: ok 3310 # ring membership passed
205: ok 3311 # correct SSSR count
205: ok 3312 # ring membership passed
205: ok 3313 # correct SSSR count
205: ok 3314 # ring membership passed
205: ok 3315 # correct SSSR count
205: ok 3316 # ring membership passed
205: ok 3317 # correct SSSR count
205: ok 3318 # ring membership passed
205: ok 3319 # correct SSSR count
205: ok 3320 # ring membership passed
205: ok 3321 # correct SSSR count
205: ok 3322 # ring membership passed
205: ok 3323 # correct SSSR count
205: ok 3324 # ring membership passed
205: ok 3325 # correct SSSR count
205: ok 3326 # ring membership passed
205: ok 3327 # correct SSSR count
205: ok 3328 # ring membership passed
205: ok 3329 # correct SSSR count
205: ok 3330 # ring membership passed
205: ok 3331 # correct SSSR count
205: ok 3332 # ring membership passed
205: ok 3333 # correct ring bond data
205: ok 3334 # correct ring bond data
205: ok 3335 # correct ring bond data
205: ok 3336 # correct ring bond data
205: ok 3337 # correct ring bond data
205: ok 3338 # correct ring bond data
205: ok 3339 # correct ring bond data
205: ok 3340 # correct ring bond data
205: ok 3341 # correct ring bond data
205: ok 3342 # correct ring bond data
205: ok 3343 # correct ring bond data
205: ok 3344 # correct ring bond data
205: ok 3345 # correct ring bond data
205: ok 3346 # correct ring bond data
205: ok 3347 # correct ring bond data
205: ok 3348 # correct ring bond data
205: ok 3349 # correct ring bond data
205: ok 3350 # correct ring bond data
205: ok 3351 # correct ring bond data
205: ok 3352 # correct ring bond data
205: ok 3353 # correct ring bond data
205: ok 3354 # SSSR size matches reference
205: ok 3355 # correct SSSR count
205: ok 3356 # ring membership passed
205: ok 3357 # correct SSSR count
205: ok 3358 # ring membership passed
205: ok 3359 # correct SSSR count
205: ok 3360 # ring membership passed
205: ok 3361 # correct SSSR count
205: ok 3362 # ring membership passed
205: ok 3363 # correct SSSR count
205: ok 3364 # ring membership passed
205: ok 3365 # correct SSSR count
205: ok 3366 # ring membership passed
205: ok 3367 # correct SSSR count
205: ok 3368 # ring membership passed
205: ok 3369 # correct SSSR count
205: ok 3370 # ring membership passed
205: ok 3371 # correct SSSR count
205: ok 3372 # ring membership passed
205: ok 3373 # correct SSSR count
205: ok 3374 # ring membership passed
205: ok 3375 # correct SSSR count
205: ok 3376 # ring membership passed
205: ok 3377 # correct SSSR count
205: ok 3378 # ring membership passed
205: ok 3379 # correct SSSR count
205: ok 3380 # ring membership passed
205: ok 3381 # correct SSSR count
205: ok 3382 # ring membership passed
205: ok 3383 # correct SSSR count
205: ok 3384 # ring membership passed
205: ok 3385 # correct SSSR count
205: ok 3386 # ring membership passed
205: ok 3387 # correct SSSR count
205: ok 3388 # ring membership passed
205: ok 3389 # correct SSSR count
205: ok 3390 # ring membership passed
205: ok 3391 # correct SSSR count
205: ok 3392 # ring membership passed
205: ok 3393 # correct SSSR count
205: ok 3394 # ring membership passed
205: ok 3395 # correct ring bond data
205: ok 3396 # correct ring bond data
205: ok 3397 # correct ring bond data
205: ok 3398 # correct ring bond data
205: ok 3399 # correct ring bond data
205: ok 3400 # correct ring bond data
205: ok 3401 # correct ring bond data
205: ok 3402 # correct ring bond data
205: ok 3403 # correct ring bond data
205: ok 3404 # correct ring bond data
205: ok 3405 # correct ring bond data
205: ok 3406 # correct ring bond data
205: ok 3407 # correct ring bond data
205: ok 3408 # correct ring bond data
205: ok 3409 # correct ring bond data
205: ok 3410 # correct ring bond data
205: ok 3411 # correct ring bond data
205: ok 3412 # correct ring bond data
205: ok 3413 # correct ring bond data
205: ok 3414 # correct ring bond data
205: ok 3415 # SSSR size matches reference
205: ok 3416 # correct SSSR count
205: ok 3417 # ring membership passed
205: ok 3418 # correct SSSR count
205: ok 3419 # ring membership passed
205: ok 3420 # correct SSSR count
205: ok 3421 # ring membership passed
205: ok 3422 # correct SSSR count
205: ok 3423 # ring membership passed
205: ok 3424 # correct SSSR count
205: ok 3425 # ring membership passed
205: ok 3426 # correct SSSR count
205: ok 3427 # ring membership passed
205: ok 3428 # correct SSSR count
205: ok 3429 # ring membership passed
205: ok 3430 # correct SSSR count
205: ok 3431 # ring membership passed
205: ok 3432 # correct SSSR count
205: ok 3433 # ring membership passed
205: ok 3434 # correct SSSR count
205: ok 3435 # ring membership passed
205: ok 3436 # correct SSSR count
205: ok 3437 # ring membership passed
205: ok 3438 # correct SSSR count
205: ok 3439 # ring membership passed
205: ok 3440 # correct SSSR count
205: ok 3441 # ring membership passed
205: ok 3442 # correct SSSR count
205: ok 3443 # ring membership passed
205: ok 3444 # correct SSSR count
205: ok 3445 # ring membership passed
205: ok 3446 # correct SSSR count
205: ok 3447 # ring membership passed
205: ok 3448 # correct SSSR count
205: ok 3449 # ring membership passed
205: ok 3450 # correct SSSR count
205: ok 3451 # ring membership passed
205: ok 3452 # correct SSSR count
205: ok 3453 # ring membership passed
205: ok 3454 # correct SSSR count
205: ok 3455 # ring membership passed
205: ok 3456 # correct ring bond data
205: ok 3457 # correct ring bond data
205: ok 3458 # correct ring bond data
205: ok 3459 # correct ring bond data
205: ok 3460 # correct ring bond data
205: ok 3461 # correct ring bond data
205: ok 3462 # correct ring bond data
205: ok 3463 # correct ring bond data
205: ok 3464 # correct ring bond data
205: ok 3465 # correct ring bond data
205: ok 3466 # correct ring bond data
205: ok 3467 # correct ring bond data
205: ok 3468 # correct ring bond data
205: ok 3469 # correct ring bond data
205: ok 3470 # correct ring bond data
205: ok 3471 # correct ring bond data
205: ok 3472 # correct ring bond data
205: ok 3473 # correct ring bond data
205: ok 3474 # correct ring bond data
205: ok 3475 # correct ring bond data
205: ok 3476 # correct ring bond data
205: ok 3477 # correct ring bond data
205: ok 3478 # SSSR size matches reference
205: ok 3479 # correct SSSR count
205: ok 3480 # ring membership passed
205: ok 3481 # correct SSSR count
205: ok 3482 # ring membership passed
205: ok 3483 # correct SSSR count
205: ok 3484 # ring membership passed
205: ok 3485 # correct SSSR count
205: ok 3486 # ring membership passed
205: ok 3487 # correct SSSR count
205: ok 3488 # ring membership passed
205: ok 3489 # correct SSSR count
205: ok 3490 # ring membership passed
205: ok 3491 # correct SSSR count
205: ok 3492 # ring membership passed
205: ok 3493 # correct SSSR count
205: ok 3494 # ring membership passed
205: ok 3495 # correct SSSR count
205: ok 3496 # ring membership passed
205: ok 3497 # correct SSSR count
205: ok 3498 # ring membership passed
205: ok 3499 # correct SSSR count
205: ok 3500 # ring membership passed
205: ok 3501 # correct SSSR count
205: ok 3502 # ring membership passed
205: ok 3503 # correct SSSR count
205: ok 3504 # ring membership passed
205: ok 3505 # correct SSSR count
205: ok 3506 # ring membership passed
205: ok 3507 # correct SSSR count
205: ok 3508 # ring membership passed
205: ok 3509 # correct SSSR count
205: ok 3510 # ring membership passed
205: ok 3511 # correct SSSR count
205: ok 3512 # ring membership passed
205: ok 3513 # correct SSSR count
205: ok 3514 # ring membership passed
205: ok 3515 # correct SSSR count
205: ok 3516 # ring membership passed
205: ok 3517 # correct SSSR count
205: ok 3518 # ring membership passed
205: ok 3519 # correct SSSR count
205: ok 3520 # ring membership passed
205: ok 3521 # correct ring bond data
205: ok 3522 # correct ring bond data
205: ok 3523 # correct ring bond data
205: ok 3524 # correct ring bond data
205: ok 3525 # correct ring bond data
205: ok 3526 # correct ring bond data
205: ok 3527 # correct ring bond data
205: ok 3528 # correct ring bond data
205: ok 3529 # correct ring bond data
205: ok 3530 # correct ring bond data
205: ok 3531 # correct ring bond data
205: ok 3532 # correct ring bond data
205: ok 3533 # correct ring bond data
205: ok 3534 # correct ring bond data
205: ok 3535 # correct ring bond data
205: ok 3536 # correct ring bond data
205: ok 3537 # correct ring bond data
205: ok 3538 # correct ring bond data
205: ok 3539 # correct ring bond data
205: ok 3540 # correct ring bond data
205: ok 3541 # correct ring bond data
205: ok 3542 # correct ring bond data
205: ok 3543 # correct ring bond data
205: ok 3544 # correct ring bond data
205: ok 3545 # correct ring bond data
205: ok 3546 # correct ring bond data
205: ok 3547 # correct ring bond data
205: ok 3548 # SSSR size matches reference
205: ok 3549 # correct SSSR count
205: ok 3550 # ring membership passed
205: ok 3551 # correct SSSR count
205: ok 3552 # ring membership passed
205: ok 3553 # correct SSSR count
205: ok 3554 # ring membership passed
205: ok 3555 # correct SSSR count
205: ok 3556 # ring membership passed
205: ok 3557 # correct SSSR count
205: ok 3558 # ring membership passed
205: ok 3559 # correct SSSR count
205: ok 3560 # ring membership passed
205: ok 3561 # correct SSSR count
205: ok 3562 # ring membership passed
205: ok 3563 # correct SSSR count
205: ok 3564 # ring membership passed
205: ok 3565 # correct SSSR count
205: ok 3566 # ring membership passed
205: ok 3567 # correct SSSR count
205: ok 3568 # ring membership passed
205: ok 3569 # correct SSSR count
205: ok 3570 # ring membership passed
205: ok 3571 # correct SSSR count
205: ok 3572 # ring membership passed
205: ok 3573 # correct SSSR count
205: ok 3574 # ring membership passed
205: ok 3575 # correct SSSR count
205: ok 3576 # ring membership passed
205: ok 3577 # correct SSSR count
205: ok 3578 # ring membership passed
205: ok 3579 # correct SSSR count
205: ok 3580 # ring membership passed
205: ok 3581 # correct SSSR count
205: ok 3582 # ring membership passed
205: ok 3583 # correct SSSR count
205: ok 3584 # ring membership passed
205: ok 3585 # correct SSSR count
205: ok 3586 # ring membership passed
205: ok 3587 # correct SSSR count
205: ok 3588 # ring membership passed
205: ok 3589 # correct SSSR count
205: ok 3590 # ring membership passed
205: ok 3591 # correct SSSR count
205: ok 3592 # ring membership passed
205: ok 3593 # correct SSSR count
205: ok 3594 # ring membership passed
205: ok 3595 # correct SSSR count
205: ok 3596 # ring membership passed
205: ok 3597 # correct SSSR count
205: ok 3598 # ring membership passed
205: ok 3599 # correct ring bond data
205: ok 3600 # correct ring bond data
205: ok 3601 # correct ring bond data
205: ok 3602 # correct ring bond data
205: ok 3603 # correct ring bond data
205: ok 3604 # correct ring bond data
205: ok 3605 # correct ring bond data
205: ok 3606 # correct ring bond data
205: ok 3607 # correct ring bond data
205: ok 3608 # correct ring bond data
205: ok 3609 # correct ring bond data
205: ok 3610 # correct ring bond data
205: ok 3611 # correct ring bond data
205: ok 3612 # correct ring bond data
205: ok 3613 # SSSR size matches reference
205: ok 3614 # correct SSSR count
205: ok 3615 # ring membership passed
205: ok 3616 # correct SSSR count
205: ok 3617 # ring membership passed
205: ok 3618 # correct SSSR count
205: ok 3619 # ring membership passed
205: ok 3620 # correct SSSR count
205: ok 3621 # ring membership passed
205: ok 3622 # correct SSSR count
205: ok 3623 # ring membership passed
205: ok 3624 # correct SSSR count
205: ok 3625 # ring membership passed
205: ok 3626 # correct SSSR count
205: ok 3627 # ring membership passed
205: ok 3628 # correct SSSR count
205: ok 3629 # ring membership passed
205: ok 3630 # correct SSSR count
205: ok 3631 # ring membership passed
205: ok 3632 # correct SSSR count
205: ok 3633 # ring membership passed
205: ok 3634 # correct SSSR count
205: ok 3635 # ring membership passed
205: ok 3636 # correct SSSR count
205: ok 3637 # ring membership passed
205: ok 3638 # correct SSSR count
205: ok 3639 # ring membership passed
205: ok 3640 # correct SSSR count
205: ok 3641 # ring membership passed
205: ok 3642 # correct ring bond data
205: ok 3643 # correct ring bond data
205: ok 3644 # correct ring bond data
205: ok 3645 # correct ring bond data
205: ok 3646 # correct ring bond data
205: ok 3647 # correct ring bond data
205: ok 3648 # correct ring bond data
205: ok 3649 # correct ring bond data
205: ok 3650 # correct ring bond data
205: ok 3651 # correct ring bond data
205: ok 3652 # correct ring bond data
205: ok 3653 # correct ring bond data
205: ok 3654 # correct ring bond data
205: ok 3655 # correct ring bond data
205: ok 3656 # correct ring bond data
205: ok 3657 # correct ring bond data
205: ok 3658 # correct ring bond data
205: ok 3659 # correct ring bond data
205: ok 3660 # correct ring bond data
205: ok 3661 # correct ring bond data
205: ok 3662 # correct ring bond data
205: ok 3663 # correct ring bond data
205: ok 3664 # SSSR size matches reference
205: ok 3665 # correct SSSR count
205: ok 3666 # ring membership passed
205: ok 3667 # correct SSSR count
205: ok 3668 # ring membership passed
205: ok 3669 # correct SSSR count
205: ok 3670 # ring membership passed
205: ok 3671 # correct SSSR count
205: ok 3672 # ring membership passed
205: ok 3673 # correct SSSR count
205: ok 3674 # ring membership passed
205: ok 3675 # correct SSSR count
205: ok 3676 # ring membership passed
205: ok 3677 # correct SSSR count
205: ok 3678 # ring membership passed
205: ok 3679 # correct SSSR count
205: ok 3680 # ring membership passed
205: ok 3681 # correct SSSR count
205: ok 3682 # ring membership passed
205: ok 3683 # correct SSSR count
205: ok 3684 # ring membership passed
205: ok 3685 # correct SSSR count
205: ok 3686 # ring membership passed
205: ok 3687 # correct SSSR count
205: ok 3688 # ring membership passed
205: ok 3689 # correct SSSR count
205: ok 3690 # ring membership passed
205: ok 3691 # correct SSSR count
205: ok 3692 # ring membership passed
205: ok 3693 # correct SSSR count
205: ok 3694 # ring membership passed
205: ok 3695 # correct SSSR count
205: ok 3696 # ring membership passed
205: ok 3697 # correct SSSR count
205: ok 3698 # ring membership passed
205: ok 3699 # correct SSSR count
205: ok 3700 # ring membership passed
205: ok 3701 # correct SSSR count
205: ok 3702 # ring membership passed
205: ok 3703 # correct SSSR count
205: ok 3704 # ring membership passed
205: ok 3705 # correct SSSR count
205: ok 3706 # ring membership passed
205: ok 3707 # correct SSSR count
205: ok 3708 # ring membership passed
205: ok 3709 # correct ring bond data
205: ok 3710 # correct ring bond data
205: ok 3711 # correct ring bond data
205: ok 3712 # correct ring bond data
205: ok 3713 # correct ring bond data
205: ok 3714 # correct ring bond data
205: ok 3715 # correct ring bond data
205: ok 3716 # correct ring bond data
205: ok 3717 # correct ring bond data
205: ok 3718 # correct ring bond data
205: ok 3719 # correct ring bond data
205: ok 3720 # correct ring bond data
205: ok 3721 # correct ring bond data
205: ok 3722 # SSSR size matches reference
205: ok 3723 # correct SSSR count
205: ok 3724 # ring membership passed
205: ok 3725 # correct SSSR count
205: ok 3726 # ring membership passed
205: ok 3727 # correct SSSR count
205: ok 3728 # ring membership passed
205: ok 3729 # correct SSSR count
205: ok 3730 # ring membership passed
205: ok 3731 # correct SSSR count
205: ok 3732 # ring membership passed
205: ok 3733 # correct SSSR count
205: ok 3734 # ring membership passed
205: ok 3735 # correct SSSR count
205: ok 3736 # ring membership passed
205: ok 3737 # correct SSSR count
205: ok 3738 # ring membership passed
205: ok 3739 # correct SSSR count
205: ok 3740 # ring membership passed
205: ok 3741 # correct SSSR count
205: ok 3742 # ring membership passed
205: ok 3743 # correct SSSR count
205: ok 3744 # ring membership passed
205: ok 3745 # correct SSSR count
205: ok 3746 # ring membership passed
205: ok 3747 # correct SSSR count
205: ok 3748 # ring membership passed
205: ok 3749 # correct SSSR count
205: ok 3750 # ring membership passed
205: ok 3751 # correct ring bond data
205: ok 3752 # correct ring bond data
205: ok 3753 # correct ring bond data
205: ok 3754 # correct ring bond data
205: ok 3755 # correct ring bond data
205: ok 3756 # correct ring bond data
205: ok 3757 # correct ring bond data
205: ok 3758 # correct ring bond data
205: ok 3759 # correct ring bond data
205: ok 3760 # correct ring bond data
205: ok 3761 # correct ring bond data
205: ok 3762 # correct ring bond data
205: ok 3763 # correct ring bond data
205: ok 3764 # correct ring bond data
205: ok 3765 # correct ring bond data
205: ok 3766 # correct ring bond data
205: ok 3767 # correct ring bond data
205: ok 3768 # correct ring bond data
205: ok 3769 # correct ring bond data
205: ok 3770 # correct ring bond data
205: ok 3771 # correct ring bond data
205: ok 3772 # correct ring bond data
205: ok 3773 # correct ring bond data
205: ok 3774 # correct ring bond data
205: ok 3775 # correct ring bond data
205: ok 3776 # correct ring bond data
205: ok 3777 # correct ring bond data
205: ok 3778 # correct ring bond data
205: ok 3779 # correct ring bond data
205: ok 3780 # correct ring bond data
205: ok 3781 # correct ring bond data
205: ok 3782 # SSSR size matches reference
205: ok 3783 # correct SSSR count
205: ok 3784 # ring membership passed
205: ok 3785 # correct SSSR count
205: ok 3786 # ring membership passed
205: ok 3787 # correct SSSR count
205: ok 3788 # ring membership passed
205: ok 3789 # correct SSSR count
205: ok 3790 # ring membership passed
205: ok 3791 # correct SSSR count
205: ok 3792 # ring membership passed
205: ok 3793 # correct SSSR count
205: ok 3794 # ring membership passed
205: ok 3795 # correct SSSR count
205: ok 3796 # ring membership passed
205: ok 3797 # correct SSSR count
205: ok 3798 # ring membership passed
205: ok 3799 # correct SSSR count
205: ok 3800 # ring membership passed
205: ok 3801 # correct SSSR count
205: ok 3802 # ring membership passed
205: ok 3803 # correct SSSR count
205: ok 3804 # ring membership passed
205: ok 3805 # correct SSSR count
205: ok 3806 # ring membership passed
205: ok 3807 # correct SSSR count
205: ok 3808 # ring membership passed
205: ok 3809 # correct SSSR count
205: ok 3810 # ring membership passed
205: ok 3811 # correct SSSR count
205: ok 3812 # ring membership passed
205: ok 3813 # correct SSSR count
205: ok 3814 # ring membership passed
205: ok 3815 # correct SSSR count
205: ok 3816 # ring membership passed
205: ok 3817 # correct SSSR count
205: ok 3818 # ring membership passed
205: ok 3819 # correct SSSR count
205: ok 3820 # ring membership passed
205: ok 3821 # correct SSSR count
205: ok 3822 # ring membership passed
205: ok 3823 # correct SSSR count
205: ok 3824 # ring membership passed
205: ok 3825 # correct SSSR count
205: ok 3826 # ring membership passed
205: ok 3827 # correct SSSR count
205: ok 3828 # ring membership passed
205: ok 3829 # correct SSSR count
205: ok 3830 # ring membership passed
205: ok 3831 # correct SSSR count
205: ok 3832 # ring membership passed
205: ok 3833 # correct SSSR count
205: ok 3834 # ring membership passed
205: ok 3835 # correct SSSR count
205: ok 3836 # ring membership passed
205: ok 3837 # correct SSSR count
205: ok 3838 # ring membership passed
205: ok 3839 # correct ring bond data
205: ok 3840 # correct ring bond data
205: ok 3841 # correct ring bond data
205: ok 3842 # correct ring bond data
205: ok 3843 # correct ring bond data
205: ok 3844 # correct ring bond data
205: ok 3845 # correct ring bond data
205: ok 3846 # correct ring bond data
205: ok 3847 # correct ring bond data
205: ok 3848 # correct ring bond data
205: ok 3849 # correct ring bond data
205: ok 3850 # correct ring bond data
205: ok 3851 # correct ring bond data
205: ok 3852 # correct ring bond data
205: ok 3853 # correct ring bond data
205: ok 3854 # correct ring bond data
205: ok 3855 # correct ring bond data
205: ok 3856 # correct ring bond data
205: ok 3857 # correct ring bond data
205: ok 3858 # correct ring bond data
205: ok 3859 # correct ring bond data
205: ok 3860 # correct ring bond data
205: ok 3861 # correct ring bond data
205: ok 3862 # correct ring bond data
205: ok 3863 # SSSR size matches reference
205: ok 3864 # correct SSSR count
205: ok 3865 # ring membership passed
205: ok 3866 # correct SSSR count
205: ok 3867 # ring membership passed
205: ok 3868 # correct SSSR count
205: ok 3869 # ring membership passed
205: ok 3870 # correct SSSR count
205: ok 3871 # ring membership passed
205: ok 3872 # correct SSSR count
205: ok 3873 # ring membership passed
205: ok 3874 # correct SSSR count
205: ok 3875 # ring membership passed
205: ok 3876 # correct SSSR count
205: ok 3877 # ring membership passed
205: ok 3878 # correct SSSR count
205: ok 3879 # ring membership passed
205: ok 3880 # correct SSSR count
205: ok 3881 # ring membership passed
205: ok 3882 # correct SSSR count
205: ok 3883 # ring membership passed
205: ok 3884 # correct SSSR count
205: ok 3885 # ring membership passed
205: ok 3886 # correct SSSR count
205: ok 3887 # ring membership passed
205: ok 3888 # correct SSSR count
205: ok 3889 # ring membership passed
205: ok 3890 # correct SSSR count
205: ok 3891 # ring membership passed
205: ok 3892 # correct SSSR count
205: ok 3893 # ring membership passed
205: ok 3894 # correct SSSR count
205: ok 3895 # ring membership passed
205: ok 3896 # correct SSSR count
205: ok 3897 # ring membership passed
205: ok 3898 # correct SSSR count
205: ok 3899 # ring membership passed
205: ok 3900 # correct SSSR count
205: ok 3901 # ring membership passed
205: ok 3902 # correct SSSR count
205: ok 3903 # ring membership passed
205: ok 3904 # correct SSSR count
205: ok 3905 # ring membership passed
205: ok 3906 # correct SSSR count
205: ok 3907 # ring membership passed
205: ok 3908 # correct ring bond data
205: ok 3909 # correct ring bond data
205: ok 3910 # correct ring bond data
205: ok 3911 # correct ring bond data
205: ok 3912 # correct ring bond data
205: ok 3913 # correct ring bond data
205: ok 3914 # correct ring bond data
205: ok 3915 # correct ring bond data
205: ok 3916 # correct ring bond data
205: ok 3917 # correct ring bond data
205: ok 3918 # correct ring bond data
205: ok 3919 # correct ring bond data
205: ok 3920 # correct ring bond data
205: ok 3921 # correct ring bond data
205: ok 3922 # correct ring bond data
205: ok 3923 # correct ring bond data
205: ok 3924 # correct ring bond data
205: ok 3925 # correct ring bond data
205: ok 3926 # correct ring bond data
205: ok 3927 # correct ring bond data
205: ok 3928 # correct ring bond data
205: ok 3929 # correct ring bond data
205: ok 3930 # correct ring bond data
205: ok 3931 # SSSR size matches reference
205: ok 3932 # correct SSSR count
205: ok 3933 # ring membership passed
205: ok 3934 # correct SSSR count
205: ok 3935 # ring membership passed
205: ok 3936 # correct SSSR count
205: ok 3937 # ring membership passed
205: ok 3938 # correct SSSR count
205: ok 3939 # ring membership passed
205: ok 3940 # correct SSSR count
205: ok 3941 # ring membership passed
205: ok 3942 # correct SSSR count
205: ok 3943 # ring membership passed
205: ok 3944 # correct SSSR count
205: ok 3945 # ring membership passed
205: ok 3946 # correct SSSR count
205: ok 3947 # ring membership passed
205: ok 3948 # correct SSSR count
205: ok 3949 # ring membership passed
205: ok 3950 # correct SSSR count
205: ok 3951 # ring membership passed
205: ok 3952 # correct SSSR count
205: ok 3953 # ring membership passed
205: ok 3954 # correct SSSR count
205: ok 3955 # ring membership passed
205: ok 3956 # correct SSSR count
205: ok 3957 # ring membership passed
205: ok 3958 # correct SSSR count
205: ok 3959 # ring membership passed
205: ok 3960 # correct SSSR count
205: ok 3961 # ring membership passed
205: ok 3962 # correct SSSR count
205: ok 3963 # ring membership passed
205: ok 3964 # correct SSSR count
205: ok 3965 # ring membership passed
205: ok 3966 # correct SSSR count
205: ok 3967 # ring membership passed
205: ok 3968 # correct SSSR count
205: ok 3969 # ring membership passed
205: ok 3970 # correct SSSR count
205: ok 3971 # ring membership passed
205: ok 3972 # correct SSSR count
205: ok 3973 # ring membership passed
205: ok 3974 # correct ring bond data
205: ok 3975 # correct ring bond data
205: ok 3976 # correct ring bond data
205: ok 3977 # correct ring bond data
205: ok 3978 # correct ring bond data
205: ok 3979 # correct ring bond data
205: ok 3980 # correct ring bond data
205: ok 3981 # correct ring bond data
205: ok 3982 # correct ring bond data
205: ok 3983 # correct ring bond data
205: ok 3984 # correct ring bond data
205: ok 3985 # correct ring bond data
205: ok 3986 # correct ring bond data
205: ok 3987 # SSSR size matches reference
205: ok 3988 # correct SSSR count
205: ok 3989 # ring membership passed
205: ok 3990 # correct SSSR count
205: ok 3991 # ring membership passed
205: ok 3992 # correct SSSR count
205: ok 3993 # ring membership passed
205: ok 3994 # correct SSSR count
205: ok 3995 # ring membership passed
205: ok 3996 # correct SSSR count
205: ok 3997 # ring membership passed
205: ok 3998 # correct SSSR count
205: ok 3999 # ring membership passed
205: ok 4000 # correct SSSR count
205: ok 4001 # ring membership passed
205: ok 4002 # correct SSSR count
205: ok 4003 # ring membership passed
205: ok 4004 # correct SSSR count
205: ok 4005 # ring membership passed
205: ok 4006 # correct SSSR count
205: ok 4007 # ring membership passed
205: ok 4008 # correct SSSR count
205: ok 4009 # ring membership passed
205: ok 4010 # correct SSSR count
205: ok 4011 # ring membership passed
205: ok 4012 # correct SSSR count
205: ok 4013 # ring membership passed
205: ok 4014 # correct ring bond data
205: ok 4015 # correct ring bond data
205: ok 4016 # correct ring bond data
205: ok 4017 # correct ring bond data
205: ok 4018 # correct ring bond data
205: ok 4019 # correct ring bond data
205: ok 4020 # correct ring bond data
205: ok 4021 # correct ring bond data
205: ok 4022 # correct ring bond data
205: ok 4023 # correct ring bond data
205: ok 4024 # correct ring bond data
205: ok 4025 # correct ring bond data
205: ok 4026 # correct ring bond data
205: ok 4027 # correct ring bond data
205: ok 4028 # correct ring bond data
205: ok 4029 # correct ring bond data
205: ok 4030 # correct ring bond data
205: ok 4031 # correct ring bond data
205: ok 4032 # correct ring bond data
205: ok 4033 # correct ring bond data
205: ok 4034 # correct ring bond data
205: ok 4035 # correct ring bond data
205: ok 4036 # correct ring bond data
205: ok 4037 # SSSR size matches reference
205: ok 4038 # correct SSSR count
205: ok 4039 # ring membership passed
205: ok 4040 # correct SSSR count
205: ok 4041 # ring membership passed
205: ok 4042 # correct SSSR count
205: ok 4043 # ring membership passed
205: ok 4044 # correct SSSR count
205: ok 4045 # ring membership passed
205: ok 4046 # correct SSSR count
205: ok 4047 # ring membership passed
205: ok 4048 # correct SSSR count
205: ok 4049 # ring membership passed
205: ok 4050 # correct SSSR count
205: ok 4051 # ring membership passed
205: ok 4052 # correct SSSR count
205: ok 4053 # ring membership passed
205: ok 4054 # correct SSSR count
205: ok 4055 # ring membership passed
205: ok 4056 # correct SSSR count
205: ok 4057 # ring membership passed
205: ok 4058 # correct SSSR count
205: ok 4059 # ring membership passed
205: ok 4060 # correct SSSR count
205: ok 4061 # ring membership passed
205: ok 4062 # correct SSSR count
205: ok 4063 # ring membership passed
205: ok 4064 # correct SSSR count
205: ok 4065 # ring membership passed
205: ok 4066 # correct SSSR count
205: ok 4067 # ring membership passed
205: ok 4068 # correct SSSR count
205: ok 4069 # ring membership passed
205: ok 4070 # correct SSSR count
205: ok 4071 # ring membership passed
205: ok 4072 # correct SSSR count
205: ok 4073 # ring membership passed
205: ok 4074 # correct SSSR count
205: ok 4075 # ring membership passed
205: ok 4076 # correct SSSR count
205: ok 4077 # ring membership passed
205: ok 4078 # correct SSSR count
205: ok 4079 # ring membership passed
205: ok 4080 # correct ring bond data
205: ok 4081 # correct ring bond data
205: ok 4082 # correct ring bond data
205: ok 4083 # correct ring bond data
205: ok 4084 # correct ring bond data
205: ok 4085 # correct ring bond data
205: ok 4086 # correct ring bond data
205: ok 4087 # correct ring bond data
205: ok 4088 # correct ring bond data
205: ok 4089 # correct ring bond data
205: ok 4090 # correct ring bond data
205: ok 4091 # correct ring bond data
205: ok 4092 # correct ring bond data
205: ok 4093 # correct ring bond data
205: ok 4094 # correct ring bond data
205: ok 4095 # correct ring bond data
205: ok 4096 # correct ring bond data
205: ok 4097 # SSSR size matches reference
205: ok 4098 # correct SSSR count
205: ok 4099 # ring membership passed
205: ok 4100 # correct SSSR count
205: ok 4101 # ring membership passed
205: ok 4102 # correct SSSR count
205: ok 4103 # ring membership passed
205: ok 4104 # correct SSSR count
205: ok 4105 # ring membership passed
205: ok 4106 # correct SSSR count
205: ok 4107 # ring membership passed
205: ok 4108 # correct SSSR count
205: ok 4109 # ring membership passed
205: ok 4110 # correct SSSR count
205: ok 4111 # ring membership passed
205: ok 4112 # correct SSSR count
205: ok 4113 # ring membership passed
205: ok 4114 # correct SSSR count
205: ok 4115 # ring membership passed
205: ok 4116 # correct SSSR count
205: ok 4117 # ring membership passed
205: ok 4118 # correct SSSR count
205: ok 4119 # ring membership passed
205: ok 4120 # correct SSSR count
205: ok 4121 # ring membership passed
205: ok 4122 # correct SSSR count
205: ok 4123 # ring membership passed
205: ok 4124 # correct SSSR count
205: ok 4125 # ring membership passed
205: ok 4126 # correct SSSR count
205: ok 4127 # ring membership passed
205: ok 4128 # correct SSSR count
205: ok 4129 # ring membership passed
205: ok 4130 # correct ring bond data
205: ok 4131 # correct ring bond data
205: ok 4132 # correct ring bond data
205: ok 4133 # correct ring bond data
205: ok 4134 # correct ring bond data
205: ok 4135 # correct ring bond data
205: ok 4136 # correct ring bond data
205: ok 4137 # correct ring bond data
205: ok 4138 # correct ring bond data
205: ok 4139 # correct ring bond data
205: ok 4140 # correct ring bond data
205: ok 4141 # correct ring bond data
205: ok 4142 # correct ring bond data
205: ok 4143 # correct ring bond data
205: ok 4144 # correct ring bond data
205: ok 4145 # correct ring bond data
205: ok 4146 # correct ring bond data
205: ok 4147 # correct ring bond data
205: ok 4148 # correct ring bond data
205: ok 4149 # correct ring bond data
205: ok 4150 # correct ring bond data
205: ok 4151 # correct ring bond data
205: ok 4152 # correct ring bond data
205: ok 4153 # correct ring bond data
205: ok 4154 # SSSR size matches reference
205: ok 4155 # correct SSSR count
205: ok 4156 # ring membership passed
205: ok 4157 # correct SSSR count
205: ok 4158 # ring membership passed
205: ok 4159 # correct SSSR count
205: ok 4160 # ring membership passed
205: ok 4161 # correct SSSR count
205: ok 4162 # ring membership passed
205: ok 4163 # correct SSSR count
205: ok 4164 # ring membership passed
205: ok 4165 # correct SSSR count
205: ok 4166 # ring membership passed
205: ok 4167 # correct SSSR count
205: ok 4168 # ring membership passed
205: ok 4169 # correct SSSR count
205: ok 4170 # ring membership passed
205: ok 4171 # correct SSSR count
205: ok 4172 # ring membership passed
205: ok 4173 # correct SSSR count
205: ok 4174 # ring membership passed
205: ok 4175 # correct SSSR count
205: ok 4176 # ring membership passed
205: ok 4177 # correct SSSR count
205: ok 4178 # ring membership passed
205: ok 4179 # correct SSSR count
205: ok 4180 # ring membership passed
205: ok 4181 # correct SSSR count
205: ok 4182 # ring membership passed
205: ok 4183 # correct SSSR count
205: ok 4184 # ring membership passed
205: ok 4185 # correct SSSR count
205: ok 4186 # ring membership passed
205: ok 4187 # correct SSSR count
205: ok 4188 # ring membership passed
205: ok 4189 # correct SSSR count
205: ok 4190 # ring membership passed
205: ok 4191 # correct SSSR count
205: ok 4192 # ring membership passed
205: ok 4193 # correct SSSR count
205: ok 4194 # ring membership passed
205: ok 4195 # correct SSSR count
205: ok 4196 # ring membership passed
205: ok 4197 # correct SSSR count
205: ok 4198 # ring membership passed
205: ok 4199 # correct ring bond data
205: ok 4200 # correct ring bond data
205: ok 4201 # correct ring bond data
205: ok 4202 # correct ring bond data
205: ok 4203 # correct ring bond data
205: ok 4204 # correct ring bond data
205: ok 4205 # correct ring bond data
205: ok 4206 # correct ring bond data
205: ok 4207 # correct ring bond data
205: ok 4208 # correct ring bond data
205: ok 4209 # correct ring bond data
205: ok 4210 # correct ring bond data
205: ok 4211 # correct ring bond data
205: ok 4212 # correct ring bond data
205: ok 4213 # correct ring bond data
205: ok 4214 # correct ring bond data
205: ok 4215 # correct ring bond data
205: ok 4216 # SSSR size matches reference
205: ok 4217 # correct SSSR count
205: ok 4218 # ring membership passed
205: ok 4219 # correct SSSR count
205: ok 4220 # ring membership passed
205: ok 4221 # correct SSSR count
205: ok 4222 # ring membership passed
205: ok 4223 # correct SSSR count
205: ok 4224 # ring membership passed
205: ok 4225 # correct SSSR count
205: ok 4226 # ring membership passed
205: ok 4227 # correct SSSR count
205: ok 4228 # ring membership passed
205: ok 4229 # correct SSSR count
205: ok 4230 # ring membership passed
205: ok 4231 # correct SSSR count
205: ok 4232 # ring membership passed
205: ok 4233 # correct SSSR count
205: ok 4234 # ring membership passed
205: ok 4235 # correct SSSR count
205: ok 4236 # ring membership passed
205: ok 4237 # correct SSSR count
205: ok 4238 # ring membership passed
205: ok 4239 # correct SSSR count
205: ok 4240 # ring membership passed
205: ok 4241 # correct SSSR count
205: ok 4242 # ring membership passed
205: ok 4243 # correct SSSR count
205: ok 4244 # ring membership passed
205: ok 4245 # correct SSSR count
205: ok 4246 # ring membership passed
205: ok 4247 # correct SSSR count
205: ok 4248 # ring membership passed
205: ok 4249 # correct ring bond data
205: ok 4250 # correct ring bond data
205: ok 4251 # correct ring bond data
205: ok 4252 # correct ring bond data
205: ok 4253 # correct ring bond data
205: ok 4254 # correct ring bond data
205: ok 4255 # correct ring bond data
205: ok 4256 # correct ring bond data
205: ok 4257 # correct ring bond data
205: ok 4258 # correct ring bond data
205: ok 4259 # correct ring bond data
205: ok 4260 # correct ring bond data
205: ok 4261 # correct ring bond data
205: ok 4262 # correct ring bond data
205: ok 4263 # correct ring bond data
205: ok 4264 # correct ring bond data
205: ok 4265 # correct ring bond data
205: ok 4266 # correct ring bond data
205: ok 4267 # SSSR size matches reference
205: ok 4268 # correct SSSR count
205: ok 4269 # ring membership passed
205: ok 4270 # correct SSSR count
205: ok 4271 # ring membership passed
205: ok 4272 # correct SSSR count
205: ok 4273 # ring membership passed
205: ok 4274 # correct SSSR count
205: ok 4275 # ring membership passed
205: ok 4276 # correct SSSR count
205: ok 4277 # ring membership passed
205: ok 4278 # correct SSSR count
205: ok 4279 # ring membership passed
205: ok 4280 # correct SSSR count
205: ok 4281 # ring membership passed
205: ok 4282 # correct SSSR count
205: ok 4283 # ring membership passed
205: ok 4284 # correct SSSR count
205: ok 4285 # ring membership passed
205: ok 4286 # correct SSSR count
205: ok 4287 # ring membership passed
205: ok 4288 # correct SSSR count
205: ok 4289 # ring membership passed
205: ok 4290 # correct SSSR count
205: ok 4291 # ring membership passed
205: ok 4292 # correct SSSR count
205: ok 4293 # ring membership passed
205: ok 4294 # correct SSSR count
205: ok 4295 # ring membership passed
205: ok 4296 # correct SSSR count
205: ok 4297 # ring membership passed
205: ok 4298 # correct SSSR count
205: ok 4299 # ring membership passed
205: ok 4300 # correct SSSR count
205: ok 4301 # ring membership passed
205: ok 4302 # correct ring bond data
205: ok 4303 # correct ring bond data
205: ok 4304 # correct ring bond data
205: ok 4305 # correct ring bond data
205: ok 4306 # correct ring bond data
205: ok 4307 # correct ring bond data
205: ok 4308 # correct ring bond data
205: ok 4309 # correct ring bond data
205: ok 4310 # correct ring bond data
205: ok 4311 # correct ring bond data
205: ok 4312 # correct ring bond data
205: ok 4313 # correct ring bond data
205: ok 4314 # correct ring bond data
205: ok 4315 # correct ring bond data
205: ok 4316 # correct ring bond data
205: ok 4317 # correct ring bond data
205: ok 4318 # correct ring bond data
205: ok 4319 # correct ring bond data
205: ok 4320 # correct ring bond data
205: ok 4321 # SSSR size matches reference
205: ok 4322 # correct SSSR count
205: ok 4323 # ring membership passed
205: ok 4324 # correct SSSR count
205: ok 4325 # ring membership passed
205: ok 4326 # correct SSSR count
205: ok 4327 # ring membership passed
205: ok 4328 # correct SSSR count
205: ok 4329 # ring membership passed
205: ok 4330 # correct SSSR count
205: ok 4331 # ring membership passed
205: ok 4332 # correct SSSR count
205: ok 4333 # ring membership passed
205: ok 4334 # correct SSSR count
205: ok 4335 # ring membership passed
205: ok 4336 # correct SSSR count
205: ok 4337 # ring membership passed
205: ok 4338 # correct SSSR count
205: ok 4339 # ring membership passed
205: ok 4340 # correct SSSR count
205: ok 4341 # ring membership passed
205: ok 4342 # correct SSSR count
205: ok 4343 # ring membership passed
205: ok 4344 # correct SSSR count
205: ok 4345 # ring membership passed
205: ok 4346 # correct SSSR count
205: ok 4347 # ring membership passed
205: ok 4348 # correct SSSR count
205: ok 4349 # ring membership passed
205: ok 4350 # correct SSSR count
205: ok 4351 # ring membership passed
205: ok 4352 # correct SSSR count
205: ok 4353 # ring membership passed
205: ok 4354 # correct SSSR count
205: ok 4355 # ring membership passed
205: ok 4356 # correct SSSR count
205: ok 4357 # ring membership passed
205: ok 4358 # correct ring bond data
205: ok 4359 # correct ring bond data
205: ok 4360 # correct ring bond data
205: ok 4361 # correct ring bond data
205: ok 4362 # correct ring bond data
205: ok 4363 # correct ring bond data
205: ok 4364 # correct ring bond data
205: ok 4365 # correct ring bond data
205: ok 4366 # correct ring bond data
205: ok 4367 # correct ring bond data
205: ok 4368 # correct ring bond data
205: ok 4369 # correct ring bond data
205: ok 4370 # correct ring bond data
205: ok 4371 # correct ring bond data
205: ok 4372 # correct ring bond data
205: ok 4373 # correct ring bond data
205: ok 4374 # correct ring bond data
205: ok 4375 # correct ring bond data
205: ok 4376 # correct ring bond data
205: ok 4377 # correct ring bond data
205: ok 4378 # SSSR size matches reference
205: ok 4379 # correct SSSR count
205: ok 4380 # ring membership passed
205: ok 4381 # correct SSSR count
205: ok 4382 # ring membership passed
205: ok 4383 # correct SSSR count
205: ok 4384 # ring membership passed
205: ok 4385 # correct SSSR count
205: ok 4386 # ring membership passed
205: ok 4387 # correct SSSR count
205: ok 4388 # ring membership passed
205: ok 4389 # correct SSSR count
205: ok 4390 # ring membership passed
205: ok 4391 # correct SSSR count
205: ok 4392 # ring membership passed
205: ok 4393 # correct SSSR count
205: ok 4394 # ring membership passed
205: ok 4395 # correct SSSR count
205: ok 4396 # ring membership passed
205: ok 4397 # correct SSSR count
205: ok 4398 # ring membership passed
205: ok 4399 # correct SSSR count
205: ok 4400 # ring membership passed
205: ok 4401 # correct SSSR count
205: ok 4402 # ring membership passed
205: ok 4403 # correct SSSR count
205: ok 4404 # ring membership passed
205: ok 4405 # correct SSSR count
205: ok 4406 # ring membership passed
205: ok 4407 # correct SSSR count
205: ok 4408 # ring membership passed
205: ok 4409 # correct SSSR count
205: ok 4410 # ring membership passed
205: ok 4411 # correct SSSR count
205: ok 4412 # ring membership passed
205: ok 4413 # correct SSSR count
205: ok 4414 # ring membership passed
205: ok 4415 # correct SSSR count
205: ok 4416 # ring membership passed
205: ok 4417 # correct ring bond data
205: ok 4418 # correct ring bond data
205: ok 4419 # correct ring bond data
205: ok 4420 # correct ring bond data
205: ok 4421 # correct ring bond data
205: ok 4422 # correct ring bond data
205: ok 4423 # correct ring bond data
205: ok 4424 # correct ring bond data
205: ok 4425 # correct ring bond data
205: ok 4426 # correct ring bond data
205: ok 4427 # correct ring bond data
205: ok 4428 # correct ring bond data
205: ok 4429 # correct ring bond data
205: ok 4430 # correct ring bond data
205: ok 4431 # correct ring bond data
205: ok 4432 # correct ring bond data
205: ok 4433 # correct ring bond data
205: ok 4434 # correct ring bond data
205: ok 4435 # correct ring bond data
205: ok 4436 # correct ring bond data
205: ok 4437 # SSSR size matches reference
205: ok 4438 # correct SSSR count
205: ok 4439 # ring membership passed
205: ok 4440 # correct SSSR count
205: ok 4441 # ring membership passed
205: ok 4442 # correct SSSR count
205: ok 4443 # ring membership passed
205: ok 4444 # correct SSSR count
205: ok 4445 # ring membership passed
205: ok 4446 # correct SSSR count
205: ok 4447 # ring membership passed
205: ok 4448 # correct SSSR count
205: ok 4449 # ring membership passed
205: ok 4450 # correct SSSR count
205: ok 4451 # ring membership passed
205: ok 4452 # correct SSSR count
205: ok 4453 # ring membership passed
205: ok 4454 # correct SSSR count
205: ok 4455 # ring membership passed
205: ok 4456 # correct SSSR count
205: ok 4457 # ring membership passed
205: ok 4458 # correct SSSR count
205: ok 4459 # ring membership passed
205: ok 4460 # correct SSSR count
205: ok 4461 # ring membership passed
205: ok 4462 # correct SSSR count
205: ok 4463 # ring membership passed
205: ok 4464 # correct SSSR count
205: ok 4465 # ring membership passed
205: ok 4466 # correct SSSR count
205: ok 4467 # ring membership passed
205: ok 4468 # correct SSSR count
205: ok 4469 # ring membership passed
205: ok 4470 # correct SSSR count
205: ok 4471 # ring membership passed
205: ok 4472 # correct SSSR count
205: ok 4473 # ring membership passed
205: ok 4474 # correct SSSR count
205: ok 4475 # ring membership passed
205: ok 4476 # correct ring bond data
205: ok 4477 # correct ring bond data
205: ok 4478 # correct ring bond data
205: ok 4479 # correct ring bond data
205: ok 4480 # correct ring bond data
205: ok 4481 # correct ring bond data
205: ok 4482 # correct ring bond data
205: ok 4483 # correct ring bond data
205: ok 4484 # correct ring bond data
205: ok 4485 # correct ring bond data
205: ok 4486 # correct ring bond data
205: ok 4487 # correct ring bond data
205: ok 4488 # correct ring bond data
205: ok 4489 # correct ring bond data
205: ok 4490 # correct ring bond data
205: ok 4491 # correct ring bond data
205: ok 4492 # correct ring bond data
205: ok 4493 # correct ring bond data
205: ok 4494 # correct ring bond data
205: ok 4495 # correct ring bond data
205: ok 4496 # correct ring bond data
205: ok 4497 # SSSR size matches reference
205: ok 4498 # correct SSSR count
205: ok 4499 # ring membership passed
205: ok 4500 # correct SSSR count
205: ok 4501 # ring membership passed
205: ok 4502 # correct SSSR count
205: ok 4503 # ring membership passed
205: ok 4504 # correct SSSR count
205: ok 4505 # ring membership passed
205: ok 4506 # correct SSSR count
205: ok 4507 # ring membership passed
205: ok 4508 # correct SSSR count
205: ok 4509 # ring membership passed
205: ok 4510 # correct SSSR count
205: ok 4511 # ring membership passed
205: ok 4512 # correct SSSR count
205: ok 4513 # ring membership passed
205: ok 4514 # correct SSSR count
205: ok 4515 # ring membership passed
205: ok 4516 # correct SSSR count
205: ok 4517 # ring membership passed
205: ok 4518 # correct SSSR count
205: ok 4519 # ring membership passed
205: ok 4520 # correct SSSR count
205: ok 4521 # ring membership passed
205: ok 4522 # correct SSSR count
205: ok 4523 # ring membership passed
205: ok 4524 # correct SSSR count
205: ok 4525 # ring membership passed
205: ok 4526 # correct SSSR count
205: ok 4527 # ring membership passed
205: ok 4528 # correct SSSR count
205: ok 4529 # ring membership passed
205: ok 4530 # correct SSSR count
205: ok 4531 # ring membership passed
205: ok 4532 # correct SSSR count
205: ok 4533 # ring membership passed
205: ok 4534 # correct SSSR count
205: ok 4535 # ring membership passed
205: ok 4536 # correct SSSR count
205: ok 4537 # ring membership passed
205: ok 4538 # correct ring bond data
205: ok 4539 # correct ring bond data
205: ok 4540 # correct ring bond data
205: ok 4541 # correct ring bond data
205: ok 4542 # correct ring bond data
205: ok 4543 # correct ring bond data
205: ok 4544 # correct ring bond data
205: ok 4545 # correct ring bond data
205: ok 4546 # correct ring bond data
205: ok 4547 # correct ring bond data
205: ok 4548 # correct ring bond data
205: ok 4549 # correct ring bond data
205: ok 4550 # correct ring bond data
205: ok 4551 # correct ring bond data
205: ok 4552 # correct ring bond data
205: ok 4553 # correct ring bond data
205: ok 4554 # correct ring bond data
205: ok 4555 # correct ring bond data
205: ok 4556 # correct ring bond data
205: ok 4557 # correct ring bond data
205: ok 4558 # correct ring bond data
205: ok 4559 # SSSR size matches reference
205: ok 4560 # correct SSSR count
205: ok 4561 # ring membership passed
205: ok 4562 # correct SSSR count
205: ok 4563 # ring membership passed
205: ok 4564 # correct SSSR count
205: ok 4565 # ring membership passed
205: ok 4566 # correct SSSR count
205: ok 4567 # ring membership passed
205: ok 4568 # correct SSSR count
205: ok 4569 # ring membership passed
205: ok 4570 # correct SSSR count
205: ok 4571 # ring membership passed
205: ok 4572 # correct SSSR count
205: ok 4573 # ring membership passed
205: ok 4574 # correct SSSR count
205: ok 4575 # ring membership passed
205: ok 4576 # correct SSSR count
205: ok 4577 # ring membership passed
205: ok 4578 # correct SSSR count
205: ok 4579 # ring membership passed
205: ok 4580 # correct SSSR count
205: ok 4581 # ring membership passed
205: ok 4582 # correct SSSR count
205: ok 4583 # ring membership passed
205: ok 4584 # correct SSSR count
205: ok 4585 # ring membership passed
205: ok 4586 # correct SSSR count
205: ok 4587 # ring membership passed
205: ok 4588 # correct SSSR count
205: ok 4589 # ring membership passed
205: ok 4590 # correct SSSR count
205: ok 4591 # ring membership passed
205: ok 4592 # correct SSSR count
205: ok 4593 # ring membership passed
205: ok 4594 # correct SSSR count
205: ok 4595 # ring membership passed
205: ok 4596 # correct SSSR count
205: ok 4597 # ring membership passed
205: ok 4598 # correct SSSR count
205: ok 4599 # ring membership passed
205: ok 4600 # correct ring bond data
205: ok 4601 # correct ring bond data
205: ok 4602 # correct ring bond data
205: ok 4603 # correct ring bond data
205: ok 4604 # correct ring bond data
205: ok 4605 # correct ring bond data
205: ok 4606 # correct ring bond data
205: ok 4607 # correct ring bond data
205: ok 4608 # correct ring bond data
205: ok 4609 # correct ring bond data
205: ok 4610 # correct ring bond data
205: ok 4611 # correct ring bond data
205: ok 4612 # correct ring bond data
205: ok 4613 # correct ring bond data
205: ok 4614 # correct ring bond data
205: ok 4615 # correct ring bond data
205: ok 4616 # correct ring bond data
205: ok 4617 # correct ring bond data
205: ok 4618 # correct ring bond data
205: ok 4619 # correct ring bond data
205: ok 4620 # correct ring bond data
205: ok 4621 # SSSR size matches reference
205: ok 4622 # correct SSSR count
205: ok 4623 # ring membership passed
205: ok 4624 # correct SSSR count
205: ok 4625 # ring membership passed
205: ok 4626 # correct SSSR count
205: ok 4627 # ring membership passed
205: ok 4628 # correct SSSR count
205: ok 4629 # ring membership passed
205: ok 4630 # correct SSSR count
205: ok 4631 # ring membership passed
205: ok 4632 # correct SSSR count
205: ok 4633 # ring membership passed
205: ok 4634 # correct SSSR count
205: ok 4635 # ring membership passed
205: ok 4636 # correct SSSR count
205: ok 4637 # ring membership passed
205: ok 4638 # correct SSSR count
205: ok 4639 # ring membership passed
205: ok 4640 # correct SSSR count
205: ok 4641 # ring membership passed
205: ok 4642 # correct SSSR count
205: ok 4643 # ring membership passed
205: ok 4644 # correct SSSR count
205: ok 4645 # ring membership passed
205: ok 4646 # correct SSSR count
205: ok 4647 # ring membership passed
205: ok 4648 # correct SSSR count
205: ok 4649 # ring membership passed
205: ok 4650 # correct SSSR count
205: ok 4651 # ring membership passed
205: ok 4652 # correct SSSR count
205: ok 4653 # ring membership passed
205: ok 4654 # correct SSSR count
205: ok 4655 # ring membership passed
205: ok 4656 # correct SSSR count
205: ok 4657 # ring membership passed
205: ok 4658 # correct SSSR count
205: ok 4659 # ring membership passed
205: ok 4660 # correct SSSR count
205: ok 4661 # ring membership passed
205: ok 4662 # correct ring bond data
205: ok 4663 # correct ring bond data
205: ok 4664 # correct ring bond data
205: ok 4665 # correct ring bond data
205: ok 4666 # correct ring bond data
205: ok 4667 # correct ring bond data
205: ok 4668 # correct ring bond data
205: ok 4669 # correct ring bond data
205: ok 4670 # correct ring bond data
205: ok 4671 # correct ring bond data
205: ok 4672 # correct ring bond data
205: ok 4673 # correct ring bond data
205: ok 4674 # correct ring bond data
205: ok 4675 # correct ring bond data
205: ok 4676 # correct ring bond data
205: ok 4677 # SSSR size matches reference
205: ok 4678 # correct SSSR count
205: ok 4679 # ring membership passed
205: ok 4680 # correct SSSR count
205: ok 4681 # ring membership passed
205: ok 4682 # correct SSSR count
205: ok 4683 # ring membership passed
205: ok 4684 # correct SSSR count
205: ok 4685 # ring membership passed
205: ok 4686 # correct SSSR count
205: ok 4687 # ring membership passed
205: ok 4688 # correct SSSR count
205: ok 4689 # ring membership passed
205: ok 4690 # correct SSSR count
205: ok 4691 # ring membership passed
205: ok 4692 # correct SSSR count
205: ok 4693 # ring membership passed
205: ok 4694 # correct SSSR count
205: ok 4695 # ring membership passed
205: ok 4696 # correct SSSR count
205: ok 4697 # ring membership passed
205: ok 4698 # correct SSSR count
205: ok 4699 # ring membership passed
205: ok 4700 # correct SSSR count
205: ok 4701 # ring membership passed
205: ok 4702 # correct SSSR count
205: ok 4703 # ring membership passed
205: ok 4704 # correct SSSR count
205: ok 4705 # ring membership passed
205: ok 4706 # correct ring bond data
205: ok 4707 # correct ring bond data
205: ok 4708 # correct ring bond data
205: ok 4709 # correct ring bond data
205: ok 4710 # correct ring bond data
205: ok 4711 # correct ring bond data
205: ok 4712 # correct ring bond data
205: ok 4713 # correct ring bond data
205: ok 4714 # correct ring bond data
205: ok 4715 # correct ring bond data
205: ok 4716 # correct ring bond data
205: ok 4717 # correct ring bond data
205: ok 4718 # correct ring bond data
205: ok 4719 # correct ring bond data
205: ok 4720 # correct ring bond data
205: ok 4721 # correct ring bond data
205: ok 4722 # correct ring bond data
205: ok 4723 # correct ring bond data
205: ok 4724 # SSSR size matches reference
205: ok 4725 # correct SSSR count
205: ok 4726 # ring membership passed
205: ok 4727 # correct SSSR count
205: ok 4728 # ring membership passed
205: ok 4729 # correct SSSR count
205: ok 4730 # ring membership passed
205: ok 4731 # correct SSSR count
205: ok 4732 # ring membership passed
205: ok 4733 # correct SSSR count
205: ok 4734 # ring membership passed
205: ok 4735 # correct SSSR count
205: ok 4736 # ring membership passed
205: ok 4737 # correct SSSR count
205: ok 4738 # ring membership passed
205: ok 4739 # correct SSSR count
205: ok 4740 # ring membership passed
205: ok 4741 # correct SSSR count
205: ok 4742 # ring membership passed
205: ok 4743 # correct SSSR count
205: ok 4744 # ring membership passed
205: ok 4745 # correct SSSR count
205: ok 4746 # ring membership passed
205: ok 4747 # correct SSSR count
205: ok 4748 # ring membership passed
205: ok 4749 # correct SSSR count
205: ok 4750 # ring membership passed
205: ok 4751 # correct SSSR count
205: ok 4752 # ring membership passed
205: ok 4753 # correct SSSR count
205: ok 4754 # ring membership passed
205: ok 4755 # correct SSSR count
205: ok 4756 # ring membership passed
205: ok 4757 # correct SSSR count
205: ok 4758 # ring membership passed
205: ok 4759 # correct ring bond data
205: ok 4760 # correct ring bond data
205: ok 4761 # correct ring bond data
205: ok 4762 # correct ring bond data
205: ok 4763 # correct ring bond data
205: ok 4764 # correct ring bond data
205: ok 4765 # correct ring bond data
205: ok 4766 # correct ring bond data
205: ok 4767 # correct ring bond data
205: ok 4768 # correct ring bond data
205: ok 4769 # correct ring bond data
205: ok 4770 # correct ring bond data
205: ok 4771 # correct ring bond data
205: ok 4772 # correct ring bond data
205: ok 4773 # correct ring bond data
205: ok 4774 # correct ring bond data
205: ok 4775 # correct ring bond data
205: ok 4776 # correct ring bond data
205: ok 4777 # SSSR size matches reference
205: ok 4778 # correct SSSR count
205: ok 4779 # ring membership passed
205: ok 4780 # correct SSSR count
205: ok 4781 # ring membership passed
205: ok 4782 # correct SSSR count
205: ok 4783 # ring membership passed
205: ok 4784 # correct SSSR count
205: ok 4785 # ring membership passed
205: ok 4786 # correct SSSR count
205: ok 4787 # ring membership passed
205: ok 4788 # correct SSSR count
205: ok 4789 # ring membership passed
205: ok 4790 # correct SSSR count
205: ok 4791 # ring membership passed
205: ok 4792 # correct SSSR count
205: ok 4793 # ring membership passed
205: ok 4794 # correct SSSR count
205: ok 4795 # ring membership passed
205: ok 4796 # correct SSSR count
205: ok 4797 # ring membership passed
205: ok 4798 # correct SSSR count
205: ok 4799 # ring membership passed
205: ok 4800 # correct SSSR count
205: ok 4801 # ring membership passed
205: ok 4802 # correct SSSR count
205: ok 4803 # ring membership passed
205: ok 4804 # correct SSSR count
205: ok 4805 # ring membership passed
205: ok 4806 # correct SSSR count
205: ok 4807 # ring membership passed
205: ok 4808 # correct SSSR count
205: ok 4809 # ring membership passed
205: ok 4810 # correct SSSR count
205: ok 4811 # ring membership passed
205: ok 4812 # correct ring bond data
205: ok 4813 # correct ring bond data
205: ok 4814 # correct ring bond data
205: ok 4815 # correct ring bond data
205: ok 4816 # correct ring bond data
205: ok 4817 # correct ring bond data
205: ok 4818 # correct ring bond data
205: ok 4819 # correct ring bond data
205: ok 4820 # correct ring bond data
205: ok 4821 # correct ring bond data
205: ok 4822 # correct ring bond data
205: ok 4823 # correct ring bond data
205: ok 4824 # correct ring bond data
205: ok 4825 # correct ring bond data
205: ok 4826 # correct ring bond data
205: ok 4827 # correct ring bond data
205: ok 4828 # correct ring bond data
205: ok 4829 # correct ring bond data
205: ok 4830 # correct ring bond data
205: ok 4831 # correct ring bond data
205: ok 4832 # SSSR size matches reference
205: ok 4833 # correct SSSR count
205: ok 4834 # ring membership passed
205: ok 4835 # correct SSSR count
205: ok 4836 # ring membership passed
205: ok 4837 # correct SSSR count
205: ok 4838 # ring membership passed
205: ok 4839 # correct SSSR count
205: ok 4840 # ring membership passed
205: ok 4841 # correct SSSR count
205: ok 4842 # ring membership passed
205: ok 4843 # correct SSSR count
205: ok 4844 # ring membership passed
205: ok 4845 # correct SSSR count
205: ok 4846 # ring membership passed
205: ok 4847 # correct SSSR count
205: ok 4848 # ring membership passed
205: ok 4849 # correct SSSR count
205: ok 4850 # ring membership passed
205: ok 4851 # correct SSSR count
205: ok 4852 # ring membership passed
205: ok 4853 # correct SSSR count
205: ok 4854 # ring membership passed
205: ok 4855 # correct SSSR count
205: ok 4856 # ring membership passed
205: ok 4857 # correct SSSR count
205: ok 4858 # ring membership passed
205: ok 4859 # correct SSSR count
205: ok 4860 # ring membership passed
205: ok 4861 # correct SSSR count
205: ok 4862 # ring membership passed
205: ok 4863 # correct SSSR count
205: ok 4864 # ring membership passed
205: ok 4865 # correct SSSR count
205: ok 4866 # ring membership passed
205: ok 4867 # correct SSSR count
205: ok 4868 # ring membership passed
205: ok 4869 # correct SSSR count
205: ok 4870 # ring membership passed
205: ok 4871 # correct ring bond data
205: ok 4872 # correct ring bond data
205: ok 4873 # correct ring bond data
205: ok 4874 # correct ring bond data
205: ok 4875 # correct ring bond data
205: ok 4876 # correct ring bond data
205: ok 4877 # correct ring bond data
205: ok 4878 # correct ring bond data
205: ok 4879 # correct ring bond data
205: ok 4880 # correct ring bond data
205: ok 4881 # correct ring bond data
205: ok 4882 # correct ring bond data
205: ok 4883 # correct ring bond data
205: ok 4884 # correct ring bond data
205: ok 4885 # correct ring bond data
205: ok 4886 # correct ring bond data
205: ok 4887 # correct ring bond data
205: ok 4888 # correct ring bond data
205: ok 4889 # correct ring bond data
205: ok 4890 # correct ring bond data
205: ok 4891 # correct ring bond data
205: ok 4892 # SSSR size matches reference
205: ok 4893 # correct SSSR count
205: ok 4894 # ring membership passed
205: ok 4895 # correct SSSR count
205: ok 4896 # ring membership passed
205: ok 4897 # correct SSSR count
205: ok 4898 # ring membership passed
205: ok 4899 # correct SSSR count
205: ok 4900 # ring membership passed
205: ok 4901 # correct SSSR count
205: ok 4902 # ring membership passed
205: ok 4903 # correct SSSR count
205: ok 4904 # ring membership passed
205: ok 4905 # correct SSSR count
205: ok 4906 # ring membership passed
205: ok 4907 # correct SSSR count
205: ok 4908 # ring membership passed
205: ok 4909 # correct SSSR count
205: ok 4910 # ring membership passed
205: ok 4911 # correct SSSR count
205: ok 4912 # ring membership passed
205: ok 4913 # correct SSSR count
205: ok 4914 # ring membership passed
205: ok 4915 # correct SSSR count
205: ok 4916 # ring membership passed
205: ok 4917 # correct SSSR count
205: ok 4918 # ring membership passed
205: ok 4919 # correct SSSR count
205: ok 4920 # ring membership passed
205: ok 4921 # correct SSSR count
205: ok 4922 # ring membership passed
205: ok 4923 # correct SSSR count
205: ok 4924 # ring membership passed
205: ok 4925 # correct SSSR count
205: ok 4926 # ring membership passed
205: ok 4927 # correct SSSR count
205: ok 4928 # ring membership passed
205: ok 4929 # correct SSSR count
205: ok 4930 # ring membership passed
205: ok 4931 # correct SSSR count
205: ok 4932 # ring membership passed
205: ok 4933 # correct ring bond data
205: ok 4934 # correct ring bond data
205: ok 4935 # correct ring bond data
205: ok 4936 # correct ring bond data
205: ok 4937 # correct ring bond data
205: ok 4938 # correct ring bond data
205: ok 4939 # correct ring bond data
205: ok 4940 # correct ring bond data
205: ok 4941 # correct ring bond data
205: ok 4942 # correct ring bond data
205: ok 4943 # correct ring bond data
205: ok 4944 # correct ring bond data
205: ok 4945 # correct ring bond data
205: ok 4946 # correct ring bond data
205: ok 4947 # correct ring bond data
205: ok 4948 # correct ring bond data
205: ok 4949 # correct ring bond data
205: ok 4950 # correct ring bond data
205: ok 4951 # correct ring bond data
205: ok 4952 # SSSR size matches reference
205: ok 4953 # correct SSSR count
205: ok 4954 # ring membership passed
205: ok 4955 # correct SSSR count
205: ok 4956 # ring membership passed
205: ok 4957 # correct SSSR count
205: ok 4958 # ring membership passed
205: ok 4959 # correct SSSR count
205: ok 4960 # ring membership passed
205: ok 4961 # correct SSSR count
205: ok 4962 # ring membership passed
205: ok 4963 # correct SSSR count
205: ok 4964 # ring membership passed
205: ok 4965 # correct SSSR count
205: ok 4966 # ring membership passed
205: ok 4967 # correct SSSR count
205: ok 4968 # ring membership passed
205: ok 4969 # correct SSSR count
205: ok 4970 # ring membership passed
205: ok 4971 # correct SSSR count
205: ok 4972 # ring membership passed
205: ok 4973 # correct SSSR count
205: ok 4974 # ring membership passed
205: ok 4975 # correct SSSR count
205: ok 4976 # ring membership passed
205: ok 4977 # correct SSSR count
205: ok 4978 # ring membership passed
205: ok 4979 # correct SSSR count
205: ok 4980 # ring membership passed
205: ok 4981 # correct SSSR count
205: ok 4982 # ring membership passed
205: ok 4983 # correct SSSR count
205: ok 4984 # ring membership passed
205: ok 4985 # correct SSSR count
205: ok 4986 # ring membership passed
205: ok 4987 # correct SSSR count
205: ok 4988 # ring membership passed
205: ok 4989 # correct ring bond data
205: ok 4990 # correct ring bond data
205: ok 4991 # correct ring bond data
205: ok 4992 # correct ring bond data
205: ok 4993 # correct ring bond data
205: ok 4994 # correct ring bond data
205: ok 4995 # correct ring bond data
205: ok 4996 # correct ring bond data
205: ok 4997 # correct ring bond data
205: ok 4998 # correct ring bond data
205: ok 4999 # correct ring bond data
205: ok 5000 # correct ring bond data
205: ok 5001 # correct ring bond data
205: ok 5002 # correct ring bond data
205: ok 5003 # correct ring bond data
205: ok 5004 # correct ring bond data
205: ok 5005 # correct ring bond data
205: ok 5006 # correct ring bond data
205: ok 5007 # correct ring bond data
205: ok 5008 # SSSR size matches reference
205: ok 5009 # correct SSSR count
205: ok 5010 # ring membership passed
205: ok 5011 # correct SSSR count
205: ok 5012 # ring membership passed
205: ok 5013 # correct SSSR count
205: ok 5014 # ring membership passed
205: ok 5015 # correct SSSR count
205: ok 5016 # ring membership passed
205: ok 5017 # correct SSSR count
205: ok 5018 # ring membership passed
205: ok 5019 # correct SSSR count
205: ok 5020 # ring membership passed
205: ok 5021 # correct SSSR count
205: ok 5022 # ring membership passed
205: ok 5023 # correct SSSR count
205: ok 5024 # ring membership passed
205: ok 5025 # correct SSSR count
205: ok 5026 # ring membership passed
205: ok 5027 # correct SSSR count
205: ok 5028 # ring membership passed
205: ok 5029 # correct SSSR count
205: ok 5030 # ring membership passed
205: ok 5031 # correct SSSR count
205: ok 5032 # ring membership passed
205: ok 5033 # correct SSSR count
205: ok 5034 # ring membership passed
205: ok 5035 # correct SSSR count
205: ok 5036 # ring membership passed
205: ok 5037 # correct SSSR count
205: ok 5038 # ring membership passed
205: ok 5039 # correct SSSR count
205: ok 5040 # ring membership passed
205: ok 5041 # correct SSSR count
205: ok 5042 # ring membership passed
205: ok 5043 # correct SSSR count
205: ok 5044 # ring membership passed
205: ok 5045 # correct ring bond data
205: ok 5046 # correct ring bond data
205: ok 5047 # correct ring bond data
205: ok 5048 # correct ring bond data
205: ok 5049 # correct ring bond data
205: ok 5050 # correct ring bond data
205: ok 5051 # correct ring bond data
205: ok 5052 # correct ring bond data
205: ok 5053 # correct ring bond data
205: ok 5054 # correct ring bond data
205: ok 5055 # correct ring bond data
205: ok 5056 # correct ring bond data
205: ok 5057 # correct ring bond data
205: ok 5058 # correct ring bond data
205: ok 5059 # correct ring bond data
205: ok 5060 # correct ring bond data
205: ok 5061 # correct ring bond data
205: ok 5062 # correct ring bond data
205: ok 5063 # correct ring bond data
205: ok 5064 # correct ring bond data
205: ok 5065 # SSSR size matches reference
205: ok 5066 # correct SSSR count
205: ok 5067 # ring membership passed
205: ok 5068 # correct SSSR count
205: ok 5069 # ring membership passed
205: ok 5070 # correct SSSR count
205: ok 5071 # ring membership passed
205: ok 5072 # correct SSSR count
205: ok 5073 # ring membership passed
205: ok 5074 # correct SSSR count
205: ok 5075 # ring membership passed
205: ok 5076 # correct SSSR count
205: ok 5077 # ring membership passed
205: ok 5078 # correct SSSR count
205: ok 5079 # ring membership passed
205: ok 5080 # correct SSSR count
205: ok 5081 # ring membership passed
205: ok 5082 # correct SSSR count
205: ok 5083 # ring membership passed
205: ok 5084 # correct SSSR count
205: ok 5085 # ring membership passed
205: ok 5086 # correct SSSR count
205: ok 5087 # ring membership passed
205: ok 5088 # correct SSSR count
205: ok 5089 # ring membership passed
205: ok 5090 # correct SSSR count
205: ok 5091 # ring membership passed
205: ok 5092 # correct SSSR count
205: ok 5093 # ring membership passed
205: ok 5094 # correct SSSR count
205: ok 5095 # ring membership passed
205: ok 5096 # correct SSSR count
205: ok 5097 # ring membership passed
205: ok 5098 # correct SSSR count
205: ok 5099 # ring membership passed
205: ok 5100 # correct SSSR count
205: ok 5101 # ring membership passed
205: ok 5102 # correct SSSR count
205: ok 5103 # ring membership passed
205: ok 5104 # correct ring bond data
205: ok 5105 # correct ring bond data
205: ok 5106 # correct ring bond data
205: ok 5107 # correct ring bond data
205: ok 5108 # correct ring bond data
205: ok 5109 # correct ring bond data
205: ok 5110 # correct ring bond data
205: ok 5111 # correct ring bond data
205: ok 5112 # correct ring bond data
205: ok 5113 # correct ring bond data
205: ok 5114 # correct ring bond data
205: ok 5115 # correct ring bond data
205: ok 5116 # correct ring bond data
205: ok 5117 # correct ring bond data
205: ok 5118 # correct ring bond data
205: ok 5119 # correct ring bond data
205: ok 5120 # correct ring bond data
205: ok 5121 # correct ring bond data
205: ok 5122 # correct ring bond data
205: ok 5123 # SSSR size matches reference
205: ok 5124 # correct SSSR count
205: ok 5125 # ring membership passed
205: ok 5126 # correct SSSR count
205: ok 5127 # ring membership passed
205: ok 5128 # correct SSSR count
205: ok 5129 # ring membership passed
205: ok 5130 # correct SSSR count
205: ok 5131 # ring membership passed
205: ok 5132 # correct SSSR count
205: ok 5133 # ring membership passed
205: ok 5134 # correct SSSR count
205: ok 5135 # ring membership passed
205: ok 5136 # correct SSSR count
205: ok 5137 # ring membership passed
205: ok 5138 # correct SSSR count
205: ok 5139 # ring membership passed
205: ok 5140 # correct SSSR count
205: ok 5141 # ring membership passed
205: ok 5142 # correct SSSR count
205: ok 5143 # ring membership passed
205: ok 5144 # correct SSSR count
205: ok 5145 # ring membership passed
205: ok 5146 # correct SSSR count
205: ok 5147 # ring membership passed
205: ok 5148 # correct SSSR count
205: ok 5149 # ring membership passed
205: ok 5150 # correct SSSR count
205: ok 5151 # ring membership passed
205: ok 5152 # correct SSSR count
205: ok 5153 # ring membership passed
205: ok 5154 # correct SSSR count
205: ok 5155 # ring membership passed
205: ok 5156 # correct SSSR count
205: ok 5157 # ring membership passed
205: ok 5158 # correct SSSR count
205: ok 5159 # ring membership passed
205: ok 5160 # correct ring bond data
205: ok 5161 # correct ring bond data
205: ok 5162 # correct ring bond data
205: ok 5163 # correct ring bond data
205: ok 5164 # correct ring bond data
205: ok 5165 # correct ring bond data
205: ok 5166 # correct ring bond data
205: ok 5167 # correct ring bond data
205: ok 5168 # correct ring bond data
205: ok 5169 # correct ring bond data
205: ok 5170 # correct ring bond data
205: ok 5171 # correct ring bond data
205: ok 5172 # correct ring bond data
205: ok 5173 # correct ring bond data
205: ok 5174 # correct ring bond data
205: ok 5175 # correct ring bond data
205: ok 5176 # correct ring bond data
205: ok 5177 # correct ring bond data
205: ok 5178 # correct ring bond data
205: ok 5179 # correct ring bond data
205: ok 5180 # correct ring bond data
205: ok 5181 # SSSR size matches reference
205: ok 5182 # correct SSSR count
205: ok 5183 # ring membership passed
205: ok 5184 # correct SSSR count
205: ok 5185 # ring membership passed
205: ok 5186 # correct SSSR count
205: ok 5187 # ring membership passed
205: ok 5188 # correct SSSR count
205: ok 5189 # ring membership passed
205: ok 5190 # correct SSSR count
205: ok 5191 # ring membership passed
205: ok 5192 # correct SSSR count
205: ok 5193 # ring membership passed
205: ok 5194 # correct SSSR count
205: ok 5195 # ring membership passed
205: ok 5196 # correct SSSR count
205: ok 5197 # ring membership passed
205: ok 5198 # correct SSSR count
205: ok 5199 # ring membership passed
205: ok 5200 # correct SSSR count
205: ok 5201 # ring membership passed
205: ok 5202 # correct SSSR count
205: ok 5203 # ring membership passed
205: ok 5204 # correct SSSR count
205: ok 5205 # ring membership passed
205: ok 5206 # correct SSSR count
205: ok 5207 # ring membership passed
205: ok 5208 # correct SSSR count
205: ok 5209 # ring membership passed
205: ok 5210 # correct SSSR count
205: ok 5211 # ring membership passed
205: ok 5212 # correct SSSR count
205: ok 5213 # ring membership passed
205: ok 5214 # correct SSSR count
205: ok 5215 # ring membership passed
205: ok 5216 # correct SSSR count
205: ok 5217 # ring membership passed
205: ok 5218 # correct SSSR count
205: ok 5219 # ring membership passed
205: ok 5220 # correct SSSR count
205: ok 5221 # ring membership passed
205: ok 5222 # correct ring bond data
205: ok 5223 # correct ring bond data
205: ok 5224 # correct ring bond data
205: ok 5225 # correct ring bond data
205: ok 5226 # correct ring bond data
205: ok 5227 # correct ring bond data
205: ok 5228 # correct ring bond data
205: ok 5229 # correct ring bond data
205: ok 5230 # correct ring bond data
205: ok 5231 # correct ring bond data
205: ok 5232 # correct ring bond data
205: ok 5233 # correct ring bond data
205: ok 5234 # SSSR size matches reference
205: ok 5235 # correct SSSR count
205: ok 5236 # ring membership passed
205: ok 5237 # correct SSSR count
205: ok 5238 # ring membership passed
205: ok 5239 # correct SSSR count
205: ok 5240 # ring membership passed
205: ok 5241 # correct SSSR count
205: ok 5242 # ring membership passed
205: ok 5243 # correct SSSR count
205: ok 5244 # ring membership passed
205: ok 5245 # correct SSSR count
205: ok 5246 # ring membership passed
205: ok 5247 # correct SSSR count
205: ok 5248 # ring membership passed
205: ok 5249 # correct SSSR count
205: ok 5250 # ring membership passed
205: ok 5251 # correct SSSR count
205: ok 5252 # ring membership passed
205: ok 5253 # correct SSSR count
205: ok 5254 # ring membership passed
205: ok 5255 # correct SSSR count
205: ok 5256 # ring membership passed
205: ok 5257 # correct SSSR count
205: ok 5258 # ring membership passed
205: ok 5259 # correct ring bond data
205: ok 5260 # correct ring bond data
205: ok 5261 # correct ring bond data
205: ok 5262 # correct ring bond data
205: ok 5263 # correct ring bond data
205: ok 5264 # correct ring bond data
205: ok 5265 # correct ring bond data
205: ok 5266 # correct ring bond data
205: ok 5267 # correct ring bond data
205: ok 5268 # correct ring bond data
205: ok 5269 # correct ring bond data
205: ok 5270 # correct ring bond data
205: ok 5271 # SSSR size matches reference
205: ok 5272 # correct SSSR count
205: ok 5273 # ring membership passed
205: ok 5274 # correct SSSR count
205: ok 5275 # ring membership passed
205: ok 5276 # correct SSSR count
205: ok 5277 # ring membership passed
205: ok 5278 # correct SSSR count
205: ok 5279 # ring membership passed
205: ok 5280 # correct SSSR count
205: ok 5281 # ring membership passed
205: ok 5282 # correct SSSR count
205: ok 5283 # ring membership passed
205: ok 5284 # correct SSSR count
205: ok 5285 # ring membership passed
205: ok 5286 # correct SSSR count
205: ok 5287 # ring membership passed
205: ok 5288 # correct SSSR count
205: ok 5289 # ring membership passed
205: ok 5290 # correct SSSR count
205: ok 5291 # ring membership passed
205: ok 5292 # correct SSSR count
205: ok 5293 # ring membership passed
205: ok 5294 # correct SSSR count
205: ok 5295 # ring membership passed
205: ok 5296 # correct ring bond data
205: ok 5297 # correct ring bond data
205: ok 5298 # correct ring bond data
205: ok 5299 # correct ring bond data
205: ok 5300 # correct ring bond data
205: ok 5301 # correct ring bond data
205: ok 5302 # correct ring bond data
205: ok 5303 # correct ring bond data
205: ok 5304 # correct ring bond data
205: ok 5305 # correct ring bond data
205: ok 5306 # correct ring bond data
205: ok 5307 # correct ring bond data
205: ok 5308 # correct ring bond data
205: ok 5309 # correct ring bond data
205: ok 5310 # correct ring bond data
205: ok 5311 # correct ring bond data
205: ok 5312 # correct ring bond data
205: ok 5313 # correct ring bond data
205: ok 5314 # correct ring bond data
205: ok 5315 # correct ring bond data
205: ok 5316 # correct ring bond data
205: ok 5317 # SSSR size matches reference
205: ok 5318 # correct SSSR count
205: ok 5319 # ring membership passed
205: ok 5320 # correct SSSR count
205: ok 5321 # ring membership passed
205: ok 5322 # correct SSSR count
205: ok 5323 # ring membership passed
205: ok 5324 # correct SSSR count
205: ok 5325 # ring membership passed
205: ok 5326 # correct SSSR count
205: ok 5327 # ring membership passed
205: ok 5328 # correct SSSR count
205: ok 5329 # ring membership passed
205: ok 5330 # correct SSSR count
205: ok 5331 # ring membership passed
205: ok 5332 # correct SSSR count
205: ok 5333 # ring membership passed
205: ok 5334 # correct SSSR count
205: ok 5335 # ring membership passed
205: ok 5336 # correct SSSR count
205: ok 5337 # ring membership passed
205: ok 5338 # correct SSSR count
205: ok 5339 # ring membership passed
205: ok 5340 # correct SSSR count
205: ok 5341 # ring membership passed
205: ok 5342 # correct SSSR count
205: ok 5343 # ring membership passed
205: ok 5344 # correct SSSR count
205: ok 5345 # ring membership passed
205: ok 5346 # correct SSSR count
205: ok 5347 # ring membership passed
205: ok 5348 # correct SSSR count
205: ok 5349 # ring membership passed
205: ok 5350 # correct SSSR count
205: ok 5351 # ring membership passed
205: ok 5352 # correct SSSR count
205: ok 5353 # ring membership passed
205: ok 5354 # correct SSSR count
205: ok 5355 # ring membership passed
205: ok 5356 # correct SSSR count
205: ok 5357 # ring membership passed
205: ok 5358 # correct ring bond data
205: ok 5359 # correct ring bond data
205: ok 5360 # correct ring bond data
205: ok 5361 # correct ring bond data
205: ok 5362 # correct ring bond data
205: ok 5363 # correct ring bond data
205: ok 5364 # correct ring bond data
205: ok 5365 # correct ring bond data
205: ok 5366 # correct ring bond data
205: ok 5367 # correct ring bond data
205: ok 5368 # correct ring bond data
205: ok 5369 # correct ring bond data
205: ok 5370 # correct ring bond data
205: ok 5371 # correct ring bond data
205: ok 5372 # correct ring bond data
205: ok 5373 # correct ring bond data
205: ok 5374 # correct ring bond data
205: ok 5375 # correct ring bond data
205: ok 5376 # correct ring bond data
205: ok 5377 # correct ring bond data
205: ok 5378 # correct ring bond data
205: ok 5379 # SSSR size matches reference
205: ok 5380 # correct SSSR count
205: ok 5381 # ring membership passed
205: ok 5382 # correct SSSR count
205: ok 5383 # ring membership passed
205: ok 5384 # correct SSSR count
205: ok 5385 # ring membership passed
205: ok 5386 # correct SSSR count
205: ok 5387 # ring membership passed
205: ok 5388 # correct SSSR count
205: ok 5389 # ring membership passed
205: ok 5390 # correct SSSR count
205: ok 5391 # ring membership passed
205: ok 5392 # correct SSSR count
205: ok 5393 # ring membership passed
205: ok 5394 # correct SSSR count
205: ok 5395 # ring membership passed
205: ok 5396 # correct SSSR count
205: ok 5397 # ring membership passed
205: ok 5398 # correct SSSR count
205: ok 5399 # ring membership passed
205: ok 5400 # correct SSSR count
205: ok 5401 # ring membership passed
205: ok 5402 # correct SSSR count
205: ok 5403 # ring membership passed
205: ok 5404 # correct SSSR count
205: ok 5405 # ring membership passed
205: ok 5406 # correct SSSR count
205: ok 5407 # ring membership passed
205: ok 5408 # correct SSSR count
205: ok 5409 # ring membership passed
205: ok 5410 # correct SSSR count
205: ok 5411 # ring membership passed
205: ok 5412 # correct SSSR count
205: ok 5413 # ring membership passed
205: ok 5414 # correct SSSR count
205: ok 5415 # ring membership passed
205: ok 5416 # correct SSSR count
205: ok 5417 # ring membership passed
205: ok 5418 # correct SSSR count
205: ok 5419 # ring membership passed
205: ok 5420 # correct ring bond data
205: ok 5421 # correct ring bond data
205: ok 5422 # correct ring bond data
205: ok 5423 # correct ring bond data
205: ok 5424 # correct ring bond data
205: ok 5425 # correct ring bond data
205: ok 5426 # correct ring bond data
205: ok 5427 # correct ring bond data
205: ok 5428 # correct ring bond data
205: ok 5429 # correct ring bond data
205: ok 5430 # correct ring bond data
205: ok 5431 # correct ring bond data
205: ok 5432 # correct ring bond data
205: ok 5433 # correct ring bond data
205: ok 5434 # correct ring bond data
205: ok 5435 # SSSR size matches reference
205: ok 5436 # correct SSSR count
205: ok 5437 # ring membership passed
205: ok 5438 # correct SSSR count
205: ok 5439 # ring membership passed
205: ok 5440 # correct SSSR count
205: ok 5441 # ring membership passed
205: ok 5442 # correct SSSR count
205: ok 5443 # ring membership passed
205: ok 5444 # correct SSSR count
205: ok 5445 # ring membership passed
205: ok 5446 # correct SSSR count
205: ok 5447 # ring membership passed
205: ok 5448 # correct SSSR count
205: ok 5449 # ring membership passed
205: ok 5450 # correct SSSR count
205: ok 5451 # ring membership passed
205: ok 5452 # correct SSSR count
205: ok 5453 # ring membership passed
205: ok 5454 # correct SSSR count
205: ok 5455 # ring membership passed
205: ok 5456 # correct SSSR count
205: ok 5457 # ring membership passed
205: ok 5458 # correct SSSR count
205: ok 5459 # ring membership passed
205: ok 5460 # correct SSSR count
205: ok 5461 # ring membership passed
205: ok 5462 # correct SSSR count
205: ok 5463 # ring membership passed
205: ok 5464 # correct SSSR count
205: ok 5465 # ring membership passed
205: ok 5466 # correct ring bond data
205: ok 5467 # correct ring bond data
205: ok 5468 # correct ring bond data
205: ok 5469 # correct ring bond data
205: ok 5470 # correct ring bond data
205: ok 5471 # correct ring bond data
205: ok 5472 # correct ring bond data
205: ok 5473 # correct ring bond data
205: ok 5474 # correct ring bond data
205: ok 5475 # correct ring bond data
205: ok 5476 # correct ring bond data
205: ok 5477 # correct ring bond data
205: ok 5478 # correct ring bond data
205: ok 5479 # correct ring bond data
205: ok 5480 # correct ring bond data
205: ok 5481 # correct ring bond data
205: ok 5482 # correct ring bond data
205: ok 5483 # correct ring bond data
205: ok 5484 # correct ring bond data
205: ok 5485 # SSSR size matches reference
205: ok 5486 # correct SSSR count
205: ok 5487 # ring membership passed
205: ok 5488 # correct SSSR count
205: ok 5489 # ring membership passed
205: ok 5490 # correct SSSR count
205: ok 5491 # ring membership passed
205: ok 5492 # correct SSSR count
205: ok 5493 # ring membership passed
205: ok 5494 # correct SSSR count
205: ok 5495 # ring membership passed
205: ok 5496 # correct SSSR count
205: ok 5497 # ring membership passed
205: ok 5498 # correct SSSR count
205: ok 5499 # ring membership passed
205: ok 5500 # correct SSSR count
205: ok 5501 # ring membership passed
205: ok 5502 # correct SSSR count
205: ok 5503 # ring membership passed
205: ok 5504 # correct SSSR count
205: ok 5505 # ring membership passed
205: ok 5506 # correct SSSR count
205: ok 5507 # ring membership passed
205: ok 5508 # correct SSSR count
205: ok 5509 # ring membership passed
205: ok 5510 # correct SSSR count
205: ok 5511 # ring membership passed
205: ok 5512 # correct SSSR count
205: ok 5513 # ring membership passed
205: ok 5514 # correct SSSR count
205: ok 5515 # ring membership passed
205: ok 5516 # correct SSSR count
205: ok 5517 # ring membership passed
205: ok 5518 # correct SSSR count
205: ok 5519 # ring membership passed
205: ok 5520 # correct SSSR count
205: ok 5521 # ring membership passed
205: ok 5522 # correct SSSR count
205: ok 5523 # ring membership passed
205: ok 5524 # correct ring bond data
205: ok 5525 # correct ring bond data
205: ok 5526 # correct ring bond data
205: ok 5527 # correct ring bond data
205: ok 5528 # correct ring bond data
205: ok 5529 # correct ring bond data
205: ok 5530 # correct ring bond data
205: ok 5531 # correct ring bond data
205: ok 5532 # correct ring bond data
205: ok 5533 # correct ring bond data
205: ok 5534 # correct ring bond data
205: ok 5535 # correct ring bond data
205: ok 5536 # correct ring bond data
205: ok 5537 # correct ring bond data
205: ok 5538 # correct ring bond data
205: ok 5539 # correct ring bond data
205: ok 5540 # correct ring bond data
205: ok 5541 # correct ring bond data
205: ok 5542 # correct ring bond data
205: ok 5543 # correct ring bond data
205: ok 5544 # SSSR size matches reference
205: ok 5545 # correct SSSR count
205: ok 5546 # ring membership passed
205: ok 5547 # correct SSSR count
205: ok 5548 # ring membership passed
205: ok 5549 # correct SSSR count
205: ok 5550 # ring membership passed
205: ok 5551 # correct SSSR count
205: ok 5552 # ring membership passed
205: ok 5553 # correct SSSR count
205: ok 5554 # ring membership passed
205: ok 5555 # correct SSSR count
205: ok 5556 # ring membership passed
205: ok 5557 # correct SSSR count
205: ok 5558 # ring membership passed
205: ok 5559 # correct SSSR count
205: ok 5560 # ring membership passed
205: ok 5561 # correct SSSR count
205: ok 5562 # ring membership passed
205: ok 5563 # correct SSSR count
205: ok 5564 # ring membership passed
205: ok 5565 # correct SSSR count
205: ok 5566 # ring membership passed
205: ok 5567 # correct SSSR count
205: ok 5568 # ring membership passed
205: ok 5569 # correct SSSR count
205: ok 5570 # ring membership passed
205: ok 5571 # correct SSSR count
205: ok 5572 # ring membership passed
205: ok 5573 # correct SSSR count
205: ok 5574 # ring membership passed
205: ok 5575 # correct SSSR count
205: ok 5576 # ring membership passed
205: ok 5577 # correct SSSR count
205: ok 5578 # ring membership passed
205: ok 5579 # correct SSSR count
205: ok 5580 # ring membership passed
205: ok 5581 # correct SSSR count
205: ok 5582 # ring membership passed
205: ok 5583 # correct SSSR count
205: ok 5584 # ring membership passed
205: ok 5585 # correct ring bond data
205: ok 5586 # correct ring bond data
205: ok 5587 # correct ring bond data
205: ok 5588 # correct ring bond data
205: ok 5589 # correct ring bond data
205: ok 5590 # correct ring bond data
205: ok 5591 # correct ring bond data
205: ok 5592 # correct ring bond data
205: ok 5593 # correct ring bond data
205: ok 5594 # correct ring bond data
205: ok 5595 # correct ring bond data
205: ok 5596 # correct ring bond data
205: ok 5597 # correct ring bond data
205: ok 5598 # correct ring bond data
205: ok 5599 # correct ring bond data
205: ok 5600 # correct ring bond data
205: ok 5601 # correct ring bond data
205: ok 5602 # correct ring bond data
205: ok 5603 # correct ring bond data
205: ok 5604 # correct ring bond data
205: ok 5605 # correct ring bond data
205: ok 5606 # SSSR size matches reference
205: ok 5607 # correct SSSR count
205: ok 5608 # ring membership passed
205: ok 5609 # correct SSSR count
205: ok 5610 # ring membership passed
205: ok 5611 # correct SSSR count
205: ok 5612 # ring membership passed
205: ok 5613 # correct SSSR count
205: ok 5614 # ring membership passed
205: ok 5615 # correct SSSR count
205: ok 5616 # ring membership passed
205: ok 5617 # correct SSSR count
205: ok 5618 # ring membership passed
205: ok 5619 # correct SSSR count
205: ok 5620 # ring membership passed
205: ok 5621 # correct SSSR count
205: ok 5622 # ring membership passed
205: ok 5623 # correct SSSR count
205: ok 5624 # ring membership passed
205: ok 5625 # correct SSSR count
205: ok 5626 # ring membership passed
205: ok 5627 # correct SSSR count
205: ok 5628 # ring membership passed
205: ok 5629 # correct SSSR count
205: ok 5630 # ring membership passed
205: ok 5631 # correct SSSR count
205: ok 5632 # ring membership passed
205: ok 5633 # correct SSSR count
205: ok 5634 # ring membership passed
205: ok 5635 # correct SSSR count
205: ok 5636 # ring membership passed
205: ok 5637 # correct SSSR count
205: ok 5638 # ring membership passed
205: ok 5639 # correct SSSR count
205: ok 5640 # ring membership passed
205: ok 5641 # correct SSSR count
205: ok 5642 # ring membership passed
205: ok 5643 # correct SSSR count
205: ok 5644 # ring membership passed
205: ok 5645 # correct SSSR count
205: ok 5646 # ring membership passed
205: ok 5647 # correct SSSR count
205: ok 5648 # ring membership passed
205: ok 5649 # correct ring bond data
205: ok 5650 # correct ring bond data
205: ok 5651 # correct ring bond data
205: ok 5652 # correct ring bond data
205: ok 5653 # correct ring bond data
205: ok 5654 # correct ring bond data
205: ok 5655 # correct ring bond data
205: ok 5656 # correct ring bond data
205: ok 5657 # correct ring bond data
205: ok 5658 # correct ring bond data
205: ok 5659 # correct ring bond data
205: ok 5660 # correct ring bond data
205: ok 5661 # correct ring bond data
205: ok 5662 # correct ring bond data
205: ok 5663 # correct ring bond data
205: ok 5664 # correct ring bond data
205: ok 5665 # correct ring bond data
205: ok 5666 # correct ring bond data
205: ok 5667 # correct ring bond data
205: ok 5668 # SSSR size matches reference
205: ok 5669 # correct SSSR count
205: ok 5670 # ring membership passed
205: ok 5671 # correct SSSR count
205: ok 5672 # ring membership passed
205: ok 5673 # correct SSSR count
205: ok 5674 # ring membership passed
205: ok 5675 # correct SSSR count
205: ok 5676 # ring membership passed
205: ok 5677 # correct SSSR count
205: ok 5678 # ring membership passed
205: ok 5679 # correct SSSR count
205: ok 5680 # ring membership passed
205: ok 5681 # correct SSSR count
205: ok 5682 # ring membership passed
205: ok 5683 # correct SSSR count
205: ok 5684 # ring membership passed
205: ok 5685 # correct SSSR count
205: ok 5686 # ring membership passed
205: ok 5687 # correct SSSR count
205: ok 5688 # ring membership passed
205: ok 5689 # correct SSSR count
205: ok 5690 # ring membership passed
205: ok 5691 # correct SSSR count
205: ok 5692 # ring membership passed
205: ok 5693 # correct SSSR count
205: ok 5694 # ring membership passed
205: ok 5695 # correct SSSR count
205: ok 5696 # ring membership passed
205: ok 5697 # correct SSSR count
205: ok 5698 # ring membership passed
205: ok 5699 # correct SSSR count
205: ok 5700 # ring membership passed
205: ok 5701 # correct SSSR count
205: ok 5702 # ring membership passed
205: ok 5703 # correct SSSR count
205: ok 5704 # ring membership passed
205: ok 5705 # correct SSSR count
205: ok 5706 # ring membership passed
205: ok 5707 # correct ring bond data
205: ok 5708 # correct ring bond data
205: ok 5709 # correct ring bond data
205: ok 5710 # correct ring bond data
205: ok 5711 # correct ring bond data
205: ok 5712 # correct ring bond data
205: ok 5713 # correct ring bond data
205: ok 5714 # correct ring bond data
205: ok 5715 # correct ring bond data
205: ok 5716 # correct ring bond data
205: ok 5717 # correct ring bond data
205: ok 5718 # correct ring bond data
205: ok 5719 # correct ring bond data
205: ok 5720 # correct ring bond data
205: ok 5721 # correct ring bond data
205: ok 5722 # correct ring bond data
205: ok 5723 # correct ring bond data
205: ok 5724 # correct ring bond data
205: ok 5725 # correct ring bond data
205: ok 5726 # correct ring bond data
205: ok 5727 # correct ring bond data
205: ok 5728 # correct ring bond data
205: ok 5729 # SSSR size matches reference
205: ok 5730 # correct SSSR count
205: ok 5731 # ring membership passed
205: ok 5732 # correct SSSR count
205: ok 5733 # ring membership passed
205: ok 5734 # correct SSSR count
205: ok 5735 # ring membership passed
205: ok 5736 # correct SSSR count
205: ok 5737 # ring membership passed
205: ok 5738 # correct SSSR count
205: ok 5739 # ring membership passed
205: ok 5740 # correct SSSR count
205: ok 5741 # ring membership passed
205: ok 5742 # correct SSSR count
205: ok 5743 # ring membership passed
205: ok 5744 # correct SSSR count
205: ok 5745 # ring membership passed
205: ok 5746 # correct SSSR count
205: ok 5747 # ring membership passed
205: ok 5748 # correct SSSR count
205: ok 5749 # ring membership passed
205: ok 5750 # correct SSSR count
205: ok 5751 # ring membership passed
205: ok 5752 # correct SSSR count
205: ok 5753 # ring membership passed
205: ok 5754 # correct SSSR count
205: ok 5755 # ring membership passed
205: ok 5756 # correct SSSR count
205: ok 5757 # ring membership passed
205: ok 5758 # correct SSSR count
205: ok 5759 # ring membership passed
205: ok 5760 # correct SSSR count
205: ok 5761 # ring membership passed
205: ok 5762 # correct SSSR count
205: ok 5763 # ring membership passed
205: ok 5764 # correct SSSR count
205: ok 5765 # ring membership passed
205: ok 5766 # correct SSSR count
205: ok 5767 # ring membership passed
205: ok 5768 # correct SSSR count
205: ok 5769 # ring membership passed
205: ok 5770 # correct SSSR count
205: ok 5771 # ring membership passed
205: ok 5772 # correct SSSR count
205: ok 5773 # ring membership passed
205: ok 5774 # correct ring bond data
205: ok 5775 # correct ring bond data
205: ok 5776 # correct ring bond data
205: ok 5777 # correct ring bond data
205: ok 5778 # correct ring bond data
205: ok 5779 # correct ring bond data
205: ok 5780 # correct ring bond data
205: ok 5781 # correct ring bond data
205: ok 5782 # correct ring bond data
205: ok 5783 # correct ring bond data
205: ok 5784 # correct ring bond data
205: ok 5785 # correct ring bond data
205: ok 5786 # correct ring bond data
205: ok 5787 # correct ring bond data
205: ok 5788 # SSSR size matches reference
205: ok 5789 # correct SSSR count
205: ok 5790 # ring membership passed
205: ok 5791 # correct SSSR count
205: ok 5792 # ring membership passed
205: ok 5793 # correct SSSR count
205: ok 5794 # ring membership passed
205: ok 5795 # correct SSSR count
205: ok 5796 # ring membership passed
205: ok 5797 # correct SSSR count
205: ok 5798 # ring membership passed
205: ok 5799 # correct SSSR count
205: ok 5800 # ring membership passed
205: ok 5801 # correct SSSR count
205: ok 5802 # ring membership passed
205: ok 5803 # correct SSSR count
205: ok 5804 # ring membership passed
205: ok 5805 # correct SSSR count
205: ok 5806 # ring membership passed
205: ok 5807 # correct SSSR count
205: ok 5808 # ring membership passed
205: ok 5809 # correct SSSR count
205: ok 5810 # ring membership passed
205: ok 5811 # correct SSSR count
205: ok 5812 # ring membership passed
205: ok 5813 # correct SSSR count
205: ok 5814 # ring membership passed
205: ok 5815 # correct SSSR count
205: ok 5816 # ring membership passed
205: ok 5817 # correct ring bond data
205: ok 5818 # correct ring bond data
205: ok 5819 # correct ring bond data
205: ok 5820 # correct ring bond data
205: ok 5821 # correct ring bond data
205: ok 5822 # correct ring bond data
205: ok 5823 # correct ring bond data
205: ok 5824 # correct ring bond data
205: ok 5825 # correct ring bond data
205: ok 5826 # correct ring bond data
205: ok 5827 # correct ring bond data
205: ok 5828 # correct ring bond data
205: ok 5829 # correct ring bond data
205: ok 5830 # correct ring bond data
205: ok 5831 # correct ring bond data
205: ok 5832 # correct ring bond data
205: ok 5833 # correct ring bond data
205: ok 5834 # correct ring bond data
205: ok 5835 # correct ring bond data
205: ok 5836 # correct ring bond data
205: ok 5837 # correct ring bond data
205: ok 5838 # correct ring bond data
205: ok 5839 # correct ring bond data
205: ok 5840 # correct ring bond data
205: ok 5841 # SSSR size matches reference
205: ok 5842 # correct SSSR count
205: ok 5843 # ring membership passed
205: ok 5844 # correct SSSR count
205: ok 5845 # ring membership passed
205: ok 5846 # correct SSSR count
205: ok 5847 # ring membership passed
205: ok 5848 # correct SSSR count
205: ok 5849 # ring membership passed
205: ok 5850 # correct SSSR count
205: ok 5851 # ring membership passed
205: ok 5852 # correct SSSR count
205: ok 5853 # ring membership passed
205: ok 5854 # correct SSSR count
205: ok 5855 # ring membership passed
205: ok 5856 # correct SSSR count
205: ok 5857 # ring membership passed
205: ok 5858 # correct SSSR count
205: ok 5859 # ring membership passed
205: ok 5860 # correct SSSR count
205: ok 5861 # ring membership passed
205: ok 5862 # correct SSSR count
205: ok 5863 # ring membership passed
205: ok 5864 # correct SSSR count
205: ok 5865 # ring membership passed
205: ok 5866 # correct SSSR count
205: ok 5867 # ring membership passed
205: ok 5868 # correct SSSR count
205: ok 5869 # ring membership passed
205: ok 5870 # correct SSSR count
205: ok 5871 # ring membership passed
205: ok 5872 # correct SSSR count
205: ok 5873 # ring membership passed
205: ok 5874 # correct SSSR count
205: ok 5875 # ring membership passed
205: ok 5876 # correct SSSR count
205: ok 5877 # ring membership passed
205: ok 5878 # correct SSSR count
205: ok 5879 # ring membership passed
205: ok 5880 # correct SSSR count
205: ok 5881 # ring membership passed
205: ok 5882 # correct SSSR count
205: ok 5883 # ring membership passed
205: ok 5884 # correct SSSR count
205: ok 5885 # ring membership passed
205: ok 5886 # correct SSSR count
205: ok 5887 # ring membership passed
205: ok 5888 # correct ring bond data
205: ok 5889 # correct ring bond data
205: ok 5890 # correct ring bond data
205: ok 5891 # correct ring bond data
205: ok 5892 # correct ring bond data
205: ok 5893 # correct ring bond data
205: ok 5894 # correct ring bond data
205: ok 5895 # correct ring bond data
205: ok 5896 # correct ring bond data
205: ok 5897 # correct ring bond data
205: ok 5898 # correct ring bond data
205: ok 5899 # correct ring bond data
205: ok 5900 # correct ring bond data
205: ok 5901 # correct ring bond data
205: ok 5902 # correct ring bond data
205: ok 5903 # correct ring bond data
205: ok 5904 # correct ring bond data
205: ok 5905 # correct ring bond data
205: ok 5906 # correct ring bond data
205: ok 5907 # SSSR size matches reference
205: ok 5908 # correct SSSR count
205: ok 5909 # ring membership passed
205: ok 5910 # correct SSSR count
205: ok 5911 # ring membership passed
205: ok 5912 # correct SSSR count
205: ok 5913 # ring membership passed
205: ok 5914 # correct SSSR count
205: ok 5915 # ring membership passed
205: ok 5916 # correct SSSR count
205: ok 5917 # ring membership passed
205: ok 5918 # correct SSSR count
205: ok 5919 # ring membership passed
205: ok 5920 # correct SSSR count
205: ok 5921 # ring membership passed
205: ok 5922 # correct SSSR count
205: ok 5923 # ring membership passed
205: ok 5924 # correct SSSR count
205: ok 5925 # ring membership passed
205: ok 5926 # correct SSSR count
205: ok 5927 # ring membership passed
205: ok 5928 # correct SSSR count
205: ok 5929 # ring membership passed
205: ok 5930 # correct SSSR count
205: ok 5931 # ring membership passed
205: ok 5932 # correct SSSR count
205: ok 5933 # ring membership passed
205: ok 5934 # correct SSSR count
205: ok 5935 # ring membership passed
205: ok 5936 # correct SSSR count
205: ok 5937 # ring membership passed
205: ok 5938 # correct SSSR count
205: ok 5939 # ring membership passed
205: ok 5940 # correct SSSR count
205: ok 5941 # ring membership passed
205: ok 5942 # correct SSSR count
205: ok 5943 # ring membership passed
205: ok 5944 # correct ring bond data
205: ok 5945 # correct ring bond data
205: ok 5946 # correct ring bond data
205: ok 5947 # correct ring bond data
205: ok 5948 # correct ring bond data
205: ok 5949 # correct ring bond data
205: ok 5950 # correct ring bond data
205: ok 5951 # correct ring bond data
205: ok 5952 # correct ring bond data
205: ok 5953 # correct ring bond data
205: ok 5954 # correct ring bond data
205: ok 5955 # correct ring bond data
205: ok 5956 # correct ring bond data
205: ok 5957 # correct ring bond data
205: ok 5958 # correct ring bond data
205: ok 5959 # correct ring bond data
205: ok 5960 # correct ring bond data
205: ok 5961 # correct ring bond data
205: ok 5962 # correct ring bond data
205: ok 5963 # correct ring bond data
205: ok 5964 # SSSR size matches reference
205: ok 5965 # correct SSSR count
205: ok 5966 # ring membership passed
205: ok 5967 # correct SSSR count
205: ok 5968 # ring membership passed
205: ok 5969 # correct SSSR count
205: ok 5970 # ring membership passed
205: ok 5971 # correct SSSR count
205: ok 5972 # ring membership passed
205: ok 5973 # correct SSSR count
205: ok 5974 # ring membership passed
205: ok 5975 # correct SSSR count
205: ok 5976 # ring membership passed
205: ok 5977 # correct SSSR count
205: ok 5978 # ring membership passed
205: ok 5979 # correct SSSR count
205: ok 5980 # ring membership passed
205: ok 5981 # correct SSSR count
205: ok 5982 # ring membership passed
205: ok 5983 # correct SSSR count
205: ok 5984 # ring membership passed
205: ok 5985 # correct SSSR count
205: ok 5986 # ring membership passed
205: ok 5987 # correct SSSR count
205: ok 5988 # ring membership passed
205: ok 5989 # correct SSSR count
205: ok 5990 # ring membership passed
205: ok 5991 # correct SSSR count
205: ok 5992 # ring membership passed
205: ok 5993 # correct SSSR count
205: ok 5994 # ring membership passed
205: ok 5995 # correct SSSR count
205: ok 5996 # ring membership passed
205: ok 5997 # correct SSSR count
205: ok 5998 # ring membership passed
205: ok 5999 # correct SSSR count
205: ok 6000 # ring membership passed
205: ok 6001 # correct ring bond data
205: ok 6002 # correct ring bond data
205: ok 6003 # correct ring bond data
205: ok 6004 # correct ring bond data
205: ok 6005 # correct ring bond data
205: ok 6006 # correct ring bond data
205: ok 6007 # correct ring bond data
205: ok 6008 # correct ring bond data
205: ok 6009 # correct ring bond data
205: ok 6010 # correct ring bond data
205: ok 6011 # correct ring bond data
205: ok 6012 # correct ring bond data
205: ok 6013 # correct ring bond data
205: ok 6014 # correct ring bond data
205: ok 6015 # correct ring bond data
205: ok 6016 # correct ring bond data
205: ok 6017 # correct ring bond data
205: ok 6018 # correct ring bond data
205: ok 6019 # correct ring bond data
205: ok 6020 # correct ring bond data
205: ok 6021 # correct ring bond data
205: ok 6022 # SSSR size matches reference
205: ok 6023 # correct SSSR count
205: ok 6024 # ring membership passed
205: ok 6025 # correct SSSR count
205: ok 6026 # ring membership passed
205: ok 6027 # correct SSSR count
205: ok 6028 # ring membership passed
205: ok 6029 # correct SSSR count
205: ok 6030 # ring membership passed
205: ok 6031 # correct SSSR count
205: ok 6032 # ring membership passed
205: ok 6033 # correct SSSR count
205: ok 6034 # ring membership passed
205: ok 6035 # correct SSSR count
205: ok 6036 # ring membership passed
205: ok 6037 # correct SSSR count
205: ok 6038 # ring membership passed
205: ok 6039 # correct SSSR count
205: ok 6040 # ring membership passed
205: ok 6041 # correct SSSR count
205: ok 6042 # ring membership passed
205: ok 6043 # correct SSSR count
205: ok 6044 # ring membership passed
205: ok 6045 # correct SSSR count
205: ok 6046 # ring membership passed
205: ok 6047 # correct SSSR count
205: ok 6048 # ring membership passed
205: ok 6049 # correct SSSR count
205: ok 6050 # ring membership passed
205: ok 6051 # correct SSSR count
205: ok 6052 # ring membership passed
205: ok 6053 # correct SSSR count
205: ok 6054 # ring membership passed
205: ok 6055 # correct SSSR count
205: ok 6056 # ring membership passed
205: ok 6057 # correct SSSR count
205: ok 6058 # ring membership passed
205: ok 6059 # correct SSSR count
205: ok 6060 # ring membership passed
205: ok 6061 # correct ring bond data
205: ok 6062 # correct ring bond data
205: ok 6063 # correct ring bond data
205: ok 6064 # correct ring bond data
205: ok 6065 # correct ring bond data
205: ok 6066 # correct ring bond data
205: ok 6067 # correct ring bond data
205: ok 6068 # correct ring bond data
205: ok 6069 # correct ring bond data
205: ok 6070 # correct ring bond data
205: ok 6071 # correct ring bond data
205: ok 6072 # correct ring bond data
205: ok 6073 # correct ring bond data
205: ok 6074 # correct ring bond data
205: ok 6075 # SSSR size matches reference
205: ok 6076 # correct SSSR count
205: ok 6077 # ring membership passed
205: ok 6078 # correct SSSR count
205: ok 6079 # ring membership passed
205: ok 6080 # correct SSSR count
205: ok 6081 # ring membership passed
205: ok 6082 # correct SSSR count
205: ok 6083 # ring membership passed
205: ok 6084 # correct SSSR count
205: ok 6085 # ring membership passed
205: ok 6086 # correct SSSR count
205: ok 6087 # ring membership passed
205: ok 6088 # correct SSSR count
205: ok 6089 # ring membership passed
205: ok 6090 # correct SSSR count
205: ok 6091 # ring membership passed
205: ok 6092 # correct SSSR count
205: ok 6093 # ring membership passed
205: ok 6094 # correct SSSR count
205: ok 6095 # ring membership passed
205: ok 6096 # correct SSSR count
205: ok 6097 # ring membership passed
205: ok 6098 # correct SSSR count
205: ok 6099 # ring membership passed
205: ok 6100 # correct SSSR count
205: ok 6101 # ring membership passed
205: ok 6102 # correct SSSR count
205: ok 6103 # ring membership passed
205: ok 6104 # correct ring bond data
205: ok 6105 # correct ring bond data
205: ok 6106 # correct ring bond data
205: ok 6107 # correct ring bond data
205: ok 6108 # correct ring bond data
205: ok 6109 # correct ring bond data
205: ok 6110 # correct ring bond data
205: ok 6111 # correct ring bond data
205: ok 6112 # correct ring bond data
205: ok 6113 # correct ring bond data
205: ok 6114 # correct ring bond data
205: ok 6115 # correct ring bond data
205: ok 6116 # correct ring bond data
205: ok 6117 # correct ring bond data
205: ok 6118 # SSSR size matches reference
205: ok 6119 # correct SSSR count
205: ok 6120 # ring membership passed
205: ok 6121 # correct SSSR count
205: ok 6122 # ring membership passed
205: ok 6123 # correct SSSR count
205: ok 6124 # ring membership passed
205: ok 6125 # correct SSSR count
205: ok 6126 # ring membership passed
205: ok 6127 # correct SSSR count
205: ok 6128 # ring membership passed
205: ok 6129 # correct SSSR count
205: ok 6130 # ring membership passed
205: ok 6131 # correct SSSR count
205: ok 6132 # ring membership passed
205: ok 6133 # correct SSSR count
205: ok 6134 # ring membership passed
205: ok 6135 # correct SSSR count
205: ok 6136 # ring membership passed
205: ok 6137 # correct SSSR count
205: ok 6138 # ring membership passed
205: ok 6139 # correct SSSR count
205: ok 6140 # ring membership passed
205: ok 6141 # correct SSSR count
205: ok 6142 # ring membership passed
205: ok 6143 # correct SSSR count
205: ok 6144 # ring membership passed
205: ok 6145 # correct SSSR count
205: ok 6146 # ring membership passed
205: ok 6147 # correct ring bond data
205: ok 6148 # correct ring bond data
205: ok 6149 # correct ring bond data
205: ok 6150 # correct ring bond data
205: ok 6151 # correct ring bond data
205: ok 6152 # correct ring bond data
205: ok 6153 # correct ring bond data
205: ok 6154 # correct ring bond data
205: ok 6155 # correct ring bond data
205: ok 6156 # correct ring bond data
205: ok 6157 # correct ring bond data
205: ok 6158 # correct ring bond data
205: ok 6159 # correct ring bond data
205: ok 6160 # correct ring bond data
205: ok 6161 # SSSR size matches reference
205: ok 6162 # correct SSSR count
205: ok 6163 # ring membership passed
205: ok 6164 # correct SSSR count
205: ok 6165 # ring membership passed
205: ok 6166 # correct SSSR count
205: ok 6167 # ring membership passed
205: ok 6168 # correct SSSR count
205: ok 6169 # ring membership passed
205: ok 6170 # correct SSSR count
205: ok 6171 # ring membership passed
205: ok 6172 # correct SSSR count
205: ok 6173 # ring membership passed
205: ok 6174 # correct SSSR count
205: ok 6175 # ring membership passed
205: ok 6176 # correct SSSR count
205: ok 6177 # ring membership passed
205: ok 6178 # correct SSSR count
205: ok 6179 # ring membership passed
205: ok 6180 # correct SSSR count
205: ok 6181 # ring membership passed
205: ok 6182 # correct SSSR count
205: ok 6183 # ring membership passed
205: ok 6184 # correct SSSR count
205: ok 6185 # ring membership passed
205: ok 6186 # correct SSSR count
205: ok 6187 # ring membership passed
205: ok 6188 # correct SSSR count
205: ok 6189 # ring membership passed
205: ok 6190 # correct ring bond data
205: ok 6191 # correct ring bond data
205: ok 6192 # correct ring bond data
205: ok 6193 # correct ring bond data
205: ok 6194 # correct ring bond data
205: ok 6195 # correct ring bond data
205: ok 6196 # correct ring bond data
205: ok 6197 # correct ring bond data
205: ok 6198 # correct ring bond data
205: ok 6199 # correct ring bond data
205: ok 6200 # correct ring bond data
205: ok 6201 # correct ring bond data
205: ok 6202 # SSSR size matches reference
205: ok 6203 # correct SSSR count
205: ok 6204 # ring membership passed
205: ok 6205 # correct SSSR count
205: ok 6206 # ring membership passed
205: ok 6207 # correct SSSR count
205: ok 6208 # ring membership passed
205: ok 6209 # correct SSSR count
205: ok 6210 # ring membership passed
205: ok 6211 # correct SSSR count
205: ok 6212 # ring membership passed
205: ok 6213 # correct SSSR count
205: ok 6214 # ring membership passed
205: ok 6215 # correct SSSR count
205: ok 6216 # ring membership passed
205: ok 6217 # correct SSSR count
205: ok 6218 # ring membership passed
205: ok 6219 # correct SSSR count
205: ok 6220 # ring membership passed
205: ok 6221 # correct SSSR count
205: ok 6222 # ring membership passed
205: ok 6223 # correct SSSR count
205: ok 6224 # ring membership passed
205: ok 6225 # correct SSSR count
205: ok 6226 # ring membership passed
205: ok 6227 # correct ring bond data
205: ok 6228 # correct ring bond data
205: ok 6229 # correct ring bond data
205: ok 6230 # correct ring bond data
205: ok 6231 # correct ring bond data
205: ok 6232 # correct ring bond data
205: ok 6233 # correct ring bond data
205: ok 6234 # correct ring bond data
205: ok 6235 # correct ring bond data
205: ok 6236 # correct ring bond data
205: ok 6237 # correct ring bond data
205: ok 6238 # correct ring bond data
205: ok 6239 # correct ring bond data
205: ok 6240 # correct ring bond data
205: ok 6241 # correct ring bond data
205: ok 6242 # correct ring bond data
205: ok 6243 # correct ring bond data
205: ok 6244 # correct ring bond data
205: ok 6245 # SSSR size matches reference
205: ok 6246 # correct SSSR count
205: ok 6247 # ring membership passed
205: ok 6248 # correct SSSR count
205: ok 6249 # ring membership passed
205: ok 6250 # correct SSSR count
205: ok 6251 # ring membership passed
205: ok 6252 # correct SSSR count
205: ok 6253 # ring membership passed
205: ok 6254 # correct SSSR count
205: ok 6255 # ring membership passed
205: ok 6256 # correct SSSR count
205: ok 6257 # ring membership passed
205: ok 6258 # correct SSSR count
205: ok 6259 # ring membership passed
205: ok 6260 # correct SSSR count
205: ok 6261 # ring membership passed
205: ok 6262 # correct SSSR count
205: ok 6263 # ring membership passed
205: ok 6264 # correct SSSR count
205: ok 6265 # ring membership passed
205: ok 6266 # correct SSSR count
205: ok 6267 # ring membership passed
205: ok 6268 # correct SSSR count
205: ok 6269 # ring membership passed
205: ok 6270 # correct SSSR count
205: ok 6271 # ring membership passed
205: ok 6272 # correct SSSR count
205: ok 6273 # ring membership passed
205: ok 6274 # correct SSSR count
205: ok 6275 # ring membership passed
205: ok 6276 # correct SSSR count
205: ok 6277 # ring membership passed
205: ok 6278 # correct SSSR count
205: ok 6279 # ring membership passed
205: ok 6280 # correct ring bond data
205: ok 6281 # correct ring bond data
205: ok 6282 # correct ring bond data
205: ok 6283 # correct ring bond data
205: ok 6284 # correct ring bond data
205: ok 6285 # correct ring bond data
205: ok 6286 # correct ring bond data
205: ok 6287 # correct ring bond data
205: ok 6288 # correct ring bond data
205: ok 6289 # correct ring bond data
205: ok 6290 # correct ring bond data
205: ok 6291 # correct ring bond data
205: ok 6292 # correct ring bond data
205: ok 6293 # correct ring bond data
205: ok 6294 # correct ring bond data
205: ok 6295 # correct ring bond data
205: ok 6296 # correct ring bond data
205: ok 6297 # correct ring bond data
205: ok 6298 # correct ring bond data
205: ok 6299 # correct ring bond data
205: ok 6300 # correct ring bond data
205: ok 6301 # correct ring bond data
205: ok 6302 # correct ring bond data
205: ok 6303 # correct ring bond data
205: ok 6304 # SSSR size matches reference
205: ok 6305 # correct SSSR count
205: ok 6306 # ring membership passed
205: ok 6307 # correct SSSR count
205: ok 6308 # ring membership passed
205: ok 6309 # correct SSSR count
205: ok 6310 # ring membership passed
205: ok 6311 # correct SSSR count
205: ok 6312 # ring membership passed
205: ok 6313 # correct SSSR count
205: ok 6314 # ring membership passed
205: ok 6315 # correct SSSR count
205: ok 6316 # ring membership passed
205: ok 6317 # correct SSSR count
205: ok 6318 # ring membership passed
205: ok 6319 # correct SSSR count
205: ok 6320 # ring membership passed
205: ok 6321 # correct SSSR count
205: ok 6322 # ring membership passed
205: ok 6323 # correct SSSR count
205: ok 6324 # ring membership passed
205: ok 6325 # correct SSSR count
205: ok 6326 # ring membership passed
205: ok 6327 # correct SSSR count
205: ok 6328 # ring membership passed
205: ok 6329 # correct SSSR count
205: ok 6330 # ring membership passed
205: ok 6331 # correct SSSR count
205: ok 6332 # ring membership passed
205: ok 6333 # correct SSSR count
205: ok 6334 # ring membership passed
205: ok 6335 # correct SSSR count
205: ok 6336 # ring membership passed
205: ok 6337 # correct SSSR count
205: ok 6338 # ring membership passed
205: ok 6339 # correct SSSR count
205: ok 6340 # ring membership passed
205: ok 6341 # correct SSSR count
205: ok 6342 # ring membership passed
205: ok 6343 # correct SSSR count
205: ok 6344 # ring membership passed
205: ok 6345 # correct SSSR count
205: ok 6346 # ring membership passed
205: ok 6347 # correct SSSR count
205: ok 6348 # ring membership passed
205: ok 6349 # correct SSSR count
205: ok 6350 # ring membership passed
205: ok 6351 # correct ring bond data
205: ok 6352 # correct ring bond data
205: ok 6353 # correct ring bond data
205: ok 6354 # correct ring bond data
205: ok 6355 # correct ring bond data
205: ok 6356 # correct ring bond data
205: ok 6357 # correct ring bond data
205: ok 6358 # correct ring bond data
205: ok 6359 # correct ring bond data
205: ok 6360 # correct ring bond data
205: ok 6361 # correct ring bond data
205: ok 6362 # correct ring bond data
205: ok 6363 # correct ring bond data
205: ok 6364 # correct ring bond data
205: ok 6365 # correct ring bond data
205: ok 6366 # correct ring bond data
205: ok 6367 # correct ring bond data
205: ok 6368 # correct ring bond data
205: ok 6369 # correct ring bond data
205: ok 6370 # correct ring bond data
205: ok 6371 # correct ring bond data
205: ok 6372 # SSSR size matches reference
205: ok 6373 # correct SSSR count
205: ok 6374 # ring membership passed
205: ok 6375 # correct SSSR count
205: ok 6376 # ring membership passed
205: ok 6377 # correct SSSR count
205: ok 6378 # ring membership passed
205: ok 6379 # correct SSSR count
205: ok 6380 # ring membership passed
205: ok 6381 # correct SSSR count
205: ok 6382 # ring membership passed
205: ok 6383 # correct SSSR count
205: ok 6384 # ring membership passed
205: ok 6385 # correct SSSR count
205: ok 6386 # ring membership passed
205: ok 6387 # correct SSSR count
205: ok 6388 # ring membership passed
205: ok 6389 # correct SSSR count
205: ok 6390 # ring membership passed
205: ok 6391 # correct SSSR count
205: ok 6392 # ring membership passed
205: ok 6393 # correct SSSR count
205: ok 6394 # ring membership passed
205: ok 6395 # correct SSSR count
205: ok 6396 # ring membership passed
205: ok 6397 # correct SSSR count
205: ok 6398 # ring membership passed
205: ok 6399 # correct SSSR count
205: ok 6400 # ring membership passed
205: ok 6401 # correct SSSR count
205: ok 6402 # ring membership passed
205: ok 6403 # correct SSSR count
205: ok 6404 # ring membership passed
205: ok 6405 # correct SSSR count
205: ok 6406 # ring membership passed
205: ok 6407 # correct SSSR count
205: ok 6408 # ring membership passed
205: ok 6409 # correct SSSR count
205: ok 6410 # ring membership passed
205: ok 6411 # correct SSSR count
205: ok 6412 # ring membership passed
205: ok 6413 # correct ring bond data
205: ok 6414 # correct ring bond data
205: ok 6415 # correct ring bond data
205: ok 6416 # correct ring bond data
205: ok 6417 # correct ring bond data
205: ok 6418 # correct ring bond data
205: ok 6419 # correct ring bond data
205: ok 6420 # correct ring bond data
205: ok 6421 # correct ring bond data
205: ok 6422 # correct ring bond data
205: ok 6423 # correct ring bond data
205: ok 6424 # correct ring bond data
205: ok 6425 # correct ring bond data
205: ok 6426 # correct ring bond data
205: ok 6427 # correct ring bond data
205: ok 6428 # correct ring bond data
205: ok 6429 # correct ring bond data
205: ok 6430 # correct ring bond data
205: ok 6431 # correct ring bond data
205: ok 6432 # correct ring bond data
205: ok 6433 # correct ring bond data
205: ok 6434 # correct ring bond data
205: ok 6435 # correct ring bond data
205: ok 6436 # correct ring bond data
205: ok 6437 # correct ring bond data
205: ok 6438 # correct ring bond data
205: ok 6439 # correct ring bond data
205: ok 6440 # SSSR size matches reference
205: ok 6441 # correct SSSR count
205: ok 6442 # ring membership passed
205: ok 6443 # correct SSSR count
205: ok 6444 # ring membership passed
205: ok 6445 # correct SSSR count
205: ok 6446 # ring membership passed
205: ok 6447 # correct SSSR count
205: ok 6448 # ring membership passed
205: ok 6449 # correct SSSR count
205: ok 6450 # ring membership passed
205: ok 6451 # correct SSSR count
205: ok 6452 # ring membership passed
205: ok 6453 # correct SSSR count
205: ok 6454 # ring membership passed
205: ok 6455 # correct SSSR count
205: ok 6456 # ring membership passed
205: ok 6457 # correct SSSR count
205: ok 6458 # ring membership passed
205: ok 6459 # correct SSSR count
205: ok 6460 # ring membership passed
205: ok 6461 # correct SSSR count
205: ok 6462 # ring membership passed
205: ok 6463 # correct SSSR count
205: ok 6464 # ring membership passed
205: ok 6465 # correct SSSR count
205: ok 6466 # ring membership passed
205: ok 6467 # correct SSSR count
205: ok 6468 # ring membership passed
205: ok 6469 # correct SSSR count
205: ok 6470 # ring membership passed
205: ok 6471 # correct SSSR count
205: ok 6472 # ring membership passed
205: ok 6473 # correct SSSR count
205: ok 6474 # ring membership passed
205: ok 6475 # correct SSSR count
205: ok 6476 # ring membership passed
205: ok 6477 # correct SSSR count
205: ok 6478 # ring membership passed
205: ok 6479 # correct SSSR count
205: ok 6480 # ring membership passed
205: ok 6481 # correct SSSR count
205: ok 6482 # ring membership passed
205: ok 6483 # correct SSSR count
205: ok 6484 # ring membership passed
205: ok 6485 # correct SSSR count
205: ok 6486 # ring membership passed
205: ok 6487 # correct SSSR count
205: ok 6488 # ring membership passed
205: ok 6489 # correct SSSR count
205: ok 6490 # ring membership passed
205: ok 6491 # correct ring bond data
205: ok 6492 # correct ring bond data
205: ok 6493 # correct ring bond data
205: ok 6494 # correct ring bond data
205: ok 6495 # correct ring bond data
205: ok 6496 # correct ring bond data
205: ok 6497 # correct ring bond data
205: ok 6498 # correct ring bond data
205: ok 6499 # correct ring bond data
205: ok 6500 # correct ring bond data
205: ok 6501 # correct ring bond data
205: ok 6502 # correct ring bond data
205: ok 6503 # correct ring bond data
205: ok 6504 # correct ring bond data
205: ok 6505 # correct ring bond data
205: ok 6506 # SSSR size matches reference
205: ok 6507 # correct SSSR count
205: ok 6508 # ring membership passed
205: ok 6509 # correct SSSR count
205: ok 6510 # ring membership passed
205: ok 6511 # correct SSSR count
205: ok 6512 # ring membership passed
205: ok 6513 # correct SSSR count
205: ok 6514 # ring membership passed
205: ok 6515 # correct SSSR count
205: ok 6516 # ring membership passed
205: ok 6517 # correct SSSR count
205: ok 6518 # ring membership passed
205: ok 6519 # correct SSSR count
205: ok 6520 # ring membership passed
205: ok 6521 # correct SSSR count
205: ok 6522 # ring membership passed
205: ok 6523 # correct SSSR count
205: ok 6524 # ring membership passed
205: ok 6525 # correct SSSR count
205: ok 6526 # ring membership passed
205: ok 6527 # correct SSSR count
205: ok 6528 # ring membership passed
205: ok 6529 # correct SSSR count
205: ok 6530 # ring membership passed
205: ok 6531 # correct SSSR count
205: ok 6532 # ring membership passed
205: ok 6533 # correct SSSR count
205: ok 6534 # ring membership passed
205: ok 6535 # correct SSSR count
205: ok 6536 # ring membership passed
205: ok 6537 # correct ring bond data
205: ok 6538 # correct ring bond data
205: ok 6539 # correct ring bond data
205: ok 6540 # correct ring bond data
205: ok 6541 # correct ring bond data
205: ok 6542 # correct ring bond data
205: ok 6543 # correct ring bond data
205: ok 6544 # correct ring bond data
205: ok 6545 # correct ring bond data
205: ok 6546 # correct ring bond data
205: ok 6547 # correct ring bond data
205: ok 6548 # correct ring bond data
205: ok 6549 # correct ring bond data
205: ok 6550 # correct ring bond data
205: ok 6551 # correct ring bond data
205: ok 6552 # correct ring bond data
205: ok 6553 # correct ring bond data
205: ok 6554 # correct ring bond data
205: ok 6555 # correct ring bond data
205: ok 6556 # correct ring bond data
205: ok 6557 # SSSR size matches reference
205: ok 6558 # correct SSSR count
205: ok 6559 # ring membership passed
205: ok 6560 # correct SSSR count
205: ok 6561 # ring membership passed
205: ok 6562 # correct SSSR count
205: ok 6563 # ring membership passed
205: ok 6564 # correct SSSR count
205: ok 6565 # ring membership passed
205: ok 6566 # correct SSSR count
205: ok 6567 # ring membership passed
205: ok 6568 # correct SSSR count
205: ok 6569 # ring membership passed
205: ok 6570 # correct SSSR count
205: ok 6571 # ring membership passed
205: ok 6572 # correct SSSR count
205: ok 6573 # ring membership passed
205: ok 6574 # correct SSSR count
205: ok 6575 # ring membership passed
205: ok 6576 # correct SSSR count
205: ok 6577 # ring membership passed
205: ok 6578 # correct SSSR count
205: ok 6579 # ring membership passed
205: ok 6580 # correct SSSR count
205: ok 6581 # ring membership passed
205: ok 6582 # correct SSSR count
205: ok 6583 # ring membership passed
205: ok 6584 # correct SSSR count
205: ok 6585 # ring membership passed
205: ok 6586 # correct SSSR count
205: ok 6587 # ring membership passed
205: ok 6588 # correct SSSR count
205: ok 6589 # ring membership passed
205: ok 6590 # correct SSSR count
205: ok 6591 # ring membership passed
205: ok 6592 # correct SSSR count
205: ok 6593 # ring membership passed
205: ok 6594 # correct SSSR count
205: ok 6595 # ring membership passed
205: ok 6596 # correct ring bond data
205: ok 6597 # correct ring bond data
205: ok 6598 # correct ring bond data
205: ok 6599 # correct ring bond data
205: ok 6600 # correct ring bond data
205: ok 6601 # correct ring bond data
205: ok 6602 # correct ring bond data
205: ok 6603 # correct ring bond data
205: ok 6604 # correct ring bond data
205: ok 6605 # correct ring bond data
205: ok 6606 # correct ring bond data
205: ok 6607 # correct ring bond data
205: ok 6608 # correct ring bond data
205: ok 6609 # correct ring bond data
205: ok 6610 # SSSR size matches reference
205: ok 6611 # correct SSSR count
205: ok 6612 # ring membership passed
205: ok 6613 # correct SSSR count
205: ok 6614 # ring membership passed
205: ok 6615 # correct SSSR count
205: ok 6616 # ring membership passed
205: ok 6617 # correct SSSR count
205: ok 6618 # ring membership passed
205: ok 6619 # correct SSSR count
205: ok 6620 # ring membership passed
205: ok 6621 # correct SSSR count
205: ok 6622 # ring membership passed
205: ok 6623 # correct SSSR count
205: ok 6624 # ring membership passed
205: ok 6625 # correct SSSR count
205: ok 6626 # ring membership passed
205: ok 6627 # correct SSSR count
205: ok 6628 # ring membership passed
205: ok 6629 # correct SSSR count
205: ok 6630 # ring membership passed
205: ok 6631 # correct SSSR count
205: ok 6632 # ring membership passed
205: ok 6633 # correct SSSR count
205: ok 6634 # ring membership passed
205: ok 6635 # correct SSSR count
205: ok 6636 # ring membership passed
205: ok 6637 # correct SSSR count
205: ok 6638 # ring membership passed
205: ok 6639 # correct ring bond data
205: ok 6640 # correct ring bond data
205: ok 6641 # correct ring bond data
205: ok 6642 # correct ring bond data
205: ok 6643 # correct ring bond data
205: ok 6644 # correct ring bond data
205: ok 6645 # correct ring bond data
205: ok 6646 # correct ring bond data
205: ok 6647 # correct ring bond data
205: ok 6648 # correct ring bond data
205: ok 6649 # correct ring bond data
205: ok 6650 # correct ring bond data
205: ok 6651 # correct ring bond data
205: ok 6652 # correct ring bond data
205: ok 6653 # SSSR size matches reference
205: ok 6654 # correct SSSR count
205: ok 6655 # ring membership passed
205: ok 6656 # correct SSSR count
205: ok 6657 # ring membership passed
205: ok 6658 # correct SSSR count
205: ok 6659 # ring membership passed
205: ok 6660 # correct SSSR count
205: ok 6661 # ring membership passed
205: ok 6662 # correct SSSR count
205: ok 6663 # ring membership passed
205: ok 6664 # correct SSSR count
205: ok 6665 # ring membership passed
205: ok 6666 # correct SSSR count
205: ok 6667 # ring membership passed
205: ok 6668 # correct SSSR count
205: ok 6669 # ring membership passed
205: ok 6670 # correct SSSR count
205: ok 6671 # ring membership passed
205: ok 6672 # correct SSSR count
205: ok 6673 # ring membership passed
205: ok 6674 # correct SSSR count
205: ok 6675 # ring membership passed
205: ok 6676 # correct SSSR count
205: ok 6677 # ring membership passed
205: ok 6678 # correct SSSR count
205: ok 6679 # ring membership passed
205: ok 6680 # correct SSSR count
205: ok 6681 # ring membership passed
205: ok 6682 # correct ring bond data
205: ok 6683 # correct ring bond data
205: ok 6684 # correct ring bond data
205: ok 6685 # correct ring bond data
205: ok 6686 # correct ring bond data
205: ok 6687 # correct ring bond data
205: ok 6688 # correct ring bond data
205: ok 6689 # correct ring bond data
205: ok 6690 # correct ring bond data
205: ok 6691 # correct ring bond data
205: ok 6692 # correct ring bond data
205: ok 6693 # correct ring bond data
205: ok 6694 # correct ring bond data
205: ok 6695 # correct ring bond data
205: ok 6696 # correct ring bond data
205: ok 6697 # correct ring bond data
205: ok 6698 # correct ring bond data
205: ok 6699 # SSSR size matches reference
205: ok 6700 # correct SSSR count
205: ok 6701 # ring membership passed
205: ok 6702 # correct SSSR count
205: ok 6703 # ring membership passed
205: ok 6704 # correct SSSR count
205: ok 6705 # ring membership passed
205: ok 6706 # correct SSSR count
205: ok 6707 # ring membership passed
205: ok 6708 # correct SSSR count
205: ok 6709 # ring membership passed
205: ok 6710 # correct SSSR count
205: ok 6711 # ring membership passed
205: ok 6712 # correct SSSR count
205: ok 6713 # ring membership passed
205: ok 6714 # correct SSSR count
205: ok 6715 # ring membership passed
205: ok 6716 # correct SSSR count
205: ok 6717 # ring membership passed
205: ok 6718 # correct SSSR count
205: ok 6719 # ring membership passed
205: ok 6720 # correct SSSR count
205: ok 6721 # ring membership passed
205: ok 6722 # correct SSSR count
205: ok 6723 # ring membership passed
205: ok 6724 # correct SSSR count
205: ok 6725 # ring membership passed
205: ok 6726 # correct SSSR count
205: ok 6727 # ring membership passed
205: ok 6728 # correct SSSR count
205: ok 6729 # ring membership passed
205: ok 6730 # correct SSSR count
205: ok 6731 # ring membership passed
205: ok 6732 # correct SSSR count
205: ok 6733 # ring membership passed
205: ok 6734 # correct ring bond data
205: ok 6735 # correct ring bond data
205: ok 6736 # correct ring bond data
205: ok 6737 # correct ring bond data
205: ok 6738 # correct ring bond data
205: ok 6739 # correct ring bond data
205: ok 6740 # correct ring bond data
205: ok 6741 # correct ring bond data
205: ok 6742 # correct ring bond data
205: ok 6743 # correct ring bond data
205: ok 6744 # correct ring bond data
205: ok 6745 # correct ring bond data
205: ok 6746 # correct ring bond data
205: ok 6747 # correct ring bond data
205: ok 6748 # correct ring bond data
205: ok 6749 # correct ring bond data
205: ok 6750 # correct ring bond data
205: ok 6751 # correct ring bond data
205: ok 6752 # correct ring bond data
205: ok 6753 # correct ring bond data
205: ok 6754 # correct ring bond data
205: ok 6755 # correct ring bond data
205: ok 6756 # correct ring bond data
205: ok 6757 # correct ring bond data
205: ok 6758 # correct ring bond data
205: ok 6759 # correct ring bond data
205: ok 6760 # correct ring bond data
205: ok 6761 # correct ring bond data
205: ok 6762 # SSSR size matches reference
205: ok 6763 # correct SSSR count
205: ok 6764 # ring membership passed
205: ok 6765 # correct SSSR count
205: ok 6766 # ring membership passed
205: ok 6767 # correct SSSR count
205: ok 6768 # ring membership passed
205: ok 6769 # correct SSSR count
205: ok 6770 # ring membership passed
205: ok 6771 # correct SSSR count
205: ok 6772 # ring membership passed
205: ok 6773 # correct SSSR count
205: ok 6774 # ring membership passed
205: ok 6775 # correct SSSR count
205: ok 6776 # ring membership passed
205: ok 6777 # correct SSSR count
205: ok 6778 # ring membership passed
205: ok 6779 # correct SSSR count
205: ok 6780 # ring membership passed
205: ok 6781 # correct SSSR count
205: ok 6782 # ring membership passed
205: ok 6783 # correct SSSR count
205: ok 6784 # ring membership passed
205: ok 6785 # correct SSSR count
205: ok 6786 # ring membership passed
205: ok 6787 # correct SSSR count
205: ok 6788 # ring membership passed
205: ok 6789 # correct SSSR count
205: ok 6790 # ring membership passed
205: ok 6791 # correct SSSR count
205: ok 6792 # ring membership passed
205: ok 6793 # correct SSSR count
205: ok 6794 # ring membership passed
205: ok 6795 # correct SSSR count
205: ok 6796 # ring membership passed
205: ok 6797 # correct SSSR count
205: ok 6798 # ring membership passed
205: ok 6799 # correct SSSR count
205: ok 6800 # ring membership passed
205: ok 6801 # correct SSSR count
205: ok 6802 # ring membership passed
205: ok 6803 # correct SSSR count
205: ok 6804 # ring membership passed
205: ok 6805 # correct SSSR count
205: ok 6806 # ring membership passed
205: ok 6807 # correct SSSR count
205: ok 6808 # ring membership passed
205: ok 6809 # correct SSSR count
205: ok 6810 # ring membership passed
205: ok 6811 # correct SSSR count
205: ok 6812 # ring membership passed
205: ok 6813 # correct SSSR count
205: ok 6814 # ring membership passed
205: ok 6815 # correct ring bond data
205: ok 6816 # correct ring bond data
205: ok 6817 # correct ring bond data
205: ok 6818 # correct ring bond data
205: ok 6819 # correct ring bond data
205: ok 6820 # correct ring bond data
205: ok 6821 # correct ring bond data
205: ok 6822 # correct ring bond data
205: ok 6823 # correct ring bond data
205: ok 6824 # correct ring bond data
205: ok 6825 # correct ring bond data
205: ok 6826 # correct ring bond data
205: ok 6827 # correct ring bond data
205: ok 6828 # correct ring bond data
205: ok 6829 # correct ring bond data
205: ok 6830 # correct ring bond data
205: ok 6831 # correct ring bond data
205: ok 6832 # correct ring bond data
205: ok 6833 # correct ring bond data
205: ok 6834 # correct ring bond data
205: ok 6835 # correct ring bond data
205: ok 6836 # correct ring bond data
205: ok 6837 # correct ring bond data
205: ok 6838 # correct ring bond data
205: ok 6839 # correct ring bond data
205: ok 6840 # correct ring bond data
205: ok 6841 # SSSR size matches reference
205: ok 6842 # correct SSSR count
205: ok 6843 # ring membership passed
205: ok 6844 # correct SSSR count
205: ok 6845 # ring membership passed
205: ok 6846 # correct SSSR count
205: ok 6847 # ring membership passed
205: ok 6848 # correct SSSR count
205: ok 6849 # ring membership passed
205: ok 6850 # correct SSSR count
205: ok 6851 # ring membership passed
205: ok 6852 # correct SSSR count
205: ok 6853 # ring membership passed
205: ok 6854 # correct SSSR count
205: ok 6855 # ring membership passed
205: ok 6856 # correct SSSR count
205: ok 6857 # ring membership passed
205: ok 6858 # correct SSSR count
205: ok 6859 # ring membership passed
205: ok 6860 # correct SSSR count
205: ok 6861 # ring membership passed
205: ok 6862 # correct SSSR count
205: ok 6863 # ring membership passed
205: ok 6864 # correct SSSR count
205: ok 6865 # ring membership passed
205: ok 6866 # correct SSSR count
205: ok 6867 # ring membership passed
205: ok 6868 # correct SSSR count
205: ok 6869 # ring membership passed
205: ok 6870 # correct SSSR count
205: ok 6871 # ring membership passed
205: ok 6872 # correct SSSR count
205: ok 6873 # ring membership passed
205: ok 6874 # correct SSSR count
205: ok 6875 # ring membership passed
205: ok 6876 # correct SSSR count
205: ok 6877 # ring membership passed
205: ok 6878 # correct SSSR count
205: ok 6879 # ring membership passed
205: ok 6880 # correct SSSR count
205: ok 6881 # ring membership passed
205: ok 6882 # correct SSSR count
205: ok 6883 # ring membership passed
205: ok 6884 # correct SSSR count
205: ok 6885 # ring membership passed
205: ok 6886 # correct SSSR count
205: ok 6887 # ring membership passed
205: ok 6888 # correct SSSR count
205: ok 6889 # ring membership passed
205: ok 6890 # correct ring bond data
205: ok 6891 # correct ring bond data
205: ok 6892 # correct ring bond data
205: ok 6893 # correct ring bond data
205: ok 6894 # correct ring bond data
205: ok 6895 # correct ring bond data
205: ok 6896 # correct ring bond data
205: ok 6897 # correct ring bond data
205: ok 6898 # correct ring bond data
205: ok 6899 # correct ring bond data
205: ok 6900 # correct ring bond data
205: ok 6901 # correct ring bond data
205: ok 6902 # correct ring bond data
205: ok 6903 # correct ring bond data
205: ok 6904 # SSSR size matches reference
205: ok 6905 # correct SSSR count
205: ok 6906 # ring membership passed
205: ok 6907 # correct SSSR count
205: ok 6908 # ring membership passed
205: ok 6909 # correct SSSR count
205: ok 6910 # ring membership passed
205: ok 6911 # correct SSSR count
205: ok 6912 # ring membership passed
205: ok 6913 # correct SSSR count
205: ok 6914 # ring membership passed
205: ok 6915 # correct SSSR count
205: ok 6916 # ring membership passed
205: ok 6917 # correct SSSR count
205: ok 6918 # ring membership passed
205: ok 6919 # correct SSSR count
205: ok 6920 # ring membership passed
205: ok 6921 # correct SSSR count
205: ok 6922 # ring membership passed
205: ok 6923 # correct SSSR count
205: ok 6924 # ring membership passed
205: ok 6925 # correct SSSR count
205: ok 6926 # ring membership passed
205: ok 6927 # correct SSSR count
205: ok 6928 # ring membership passed
205: ok 6929 # correct SSSR count
205: ok 6930 # ring membership passed
205: ok 6931 # correct SSSR count
205: ok 6932 # ring membership passed
205: ok 6933 # correct ring bond data
205: ok 6934 # correct ring bond data
205: ok 6935 # correct ring bond data
205: ok 6936 # correct ring bond data
205: ok 6937 # correct ring bond data
205: ok 6938 # correct ring bond data
205: ok 6939 # correct ring bond data
205: ok 6940 # correct ring bond data
205: ok 6941 # correct ring bond data
205: ok 6942 # correct ring bond data
205: ok 6943 # correct ring bond data
205: ok 6944 # correct ring bond data
205: ok 6945 # correct ring bond data
205: ok 6946 # correct ring bond data
205: ok 6947 # correct ring bond data
205: ok 6948 # correct ring bond data
205: ok 6949 # correct ring bond data
205: ok 6950 # correct ring bond data
205: ok 6951 # SSSR size matches reference
205: ok 6952 # correct SSSR count
205: ok 6953 # ring membership passed
205: ok 6954 # correct SSSR count
205: ok 6955 # ring membership passed
205: ok 6956 # correct SSSR count
205: ok 6957 # ring membership passed
205: ok 6958 # correct SSSR count
205: ok 6959 # ring membership passed
205: ok 6960 # correct SSSR count
205: ok 6961 # ring membership passed
205: ok 6962 # correct SSSR count
205: ok 6963 # ring membership passed
205: ok 6964 # correct SSSR count
205: ok 6965 # ring membership passed
205: ok 6966 # correct SSSR count
205: ok 6967 # ring membership passed
205: ok 6968 # correct SSSR count
205: ok 6969 # ring membership passed
205: ok 6970 # correct SSSR count
205: ok 6971 # ring membership passed
205: ok 6972 # correct SSSR count
205: ok 6973 # ring membership passed
205: ok 6974 # correct SSSR count
205: ok 6975 # ring membership passed
205: ok 6976 # correct SSSR count
205: ok 6977 # ring membership passed
205: ok 6978 # correct SSSR count
205: ok 6979 # ring membership passed
205: ok 6980 # correct SSSR count
205: ok 6981 # ring membership passed
205: ok 6982 # correct SSSR count
205: ok 6983 # ring membership passed
205: ok 6984 # correct SSSR count
205: ok 6985 # ring membership passed
205: ok 6986 # correct SSSR count
205: ok 6987 # ring membership passed
205: ok 6988 # correct ring bond data
205: ok 6989 # correct ring bond data
205: ok 6990 # correct ring bond data
205: ok 6991 # correct ring bond data
205: ok 6992 # correct ring bond data
205: ok 6993 # correct ring bond data
205: ok 6994 # correct ring bond data
205: ok 6995 # correct ring bond data
205: ok 6996 # correct ring bond data
205: ok 6997 # correct ring bond data
205: ok 6998 # correct ring bond data
205: ok 6999 # correct ring bond data
205: ok 7000 # correct ring bond data
205: ok 7001 # correct ring bond data
205: ok 7002 # correct ring bond data
205: ok 7003 # correct ring bond data
205: ok 7004 # correct ring bond data
205: ok 7005 # correct ring bond data
205: ok 7006 # correct ring bond data
205: ok 7007 # correct ring bond data
205: ok 7008 # correct ring bond data
205: ok 7009 # SSSR size matches reference
205: ok 7010 # correct SSSR count
205: ok 7011 # ring membership passed
205: ok 7012 # correct SSSR count
205: ok 7013 # ring membership passed
205: ok 7014 # correct SSSR count
205: ok 7015 # ring membership passed
205: ok 7016 # correct SSSR count
205: ok 7017 # ring membership passed
205: ok 7018 # correct SSSR count
205: ok 7019 # ring membership passed
205: ok 7020 # correct SSSR count
205: ok 7021 # ring membership passed
205: ok 7022 # correct SSSR count
205: ok 7023 # ring membership passed
205: ok 7024 # correct SSSR count
205: ok 7025 # ring membership passed
205: ok 7026 # correct SSSR count
205: ok 7027 # ring membership passed
205: ok 7028 # correct SSSR count
205: ok 7029 # ring membership passed
205: ok 7030 # correct SSSR count
205: ok 7031 # ring membership passed
205: ok 7032 # correct SSSR count
205: ok 7033 # ring membership passed
205: ok 7034 # correct SSSR count
205: ok 7035 # ring membership passed
205: ok 7036 # correct SSSR count
205: ok 7037 # ring membership passed
205: ok 7038 # correct SSSR count
205: ok 7039 # ring membership passed
205: ok 7040 # correct SSSR count
205: ok 7041 # ring membership passed
205: ok 7042 # correct SSSR count
205: ok 7043 # ring membership passed
205: ok 7044 # correct SSSR count
205: ok 7045 # ring membership passed
205: ok 7046 # correct SSSR count
205: ok 7047 # ring membership passed
205: ok 7048 # correct SSSR count
205: ok 7049 # ring membership passed
205: ok 7050 # correct ring bond data
205: ok 7051 # correct ring bond data
205: ok 7052 # correct ring bond data
205: ok 7053 # correct ring bond data
205: ok 7054 # correct ring bond data
205: ok 7055 # correct ring bond data
205: ok 7056 # correct ring bond data
205: ok 7057 # correct ring bond data
205: ok 7058 # correct ring bond data
205: ok 7059 # correct ring bond data
205: ok 7060 # correct ring bond data
205: ok 7061 # correct ring bond data
205: ok 7062 # correct ring bond data
205: ok 7063 # correct ring bond data
205: ok 7064 # correct ring bond data
205: ok 7065 # correct ring bond data
205: ok 7066 # correct ring bond data
205: ok 7067 # correct ring bond data
205: ok 7068 # correct ring bond data
205: ok 7069 # correct ring bond data
205: ok 7070 # correct ring bond data
205: ok 7071 # correct ring bond data
205: ok 7072 # correct ring bond data
205: ok 7073 # SSSR size matches reference
205: ok 7074 # correct SSSR count
205: ok 7075 # ring membership passed
205: ok 7076 # correct SSSR count
205: ok 7077 # ring membership passed
205: ok 7078 # correct SSSR count
205: ok 7079 # ring membership passed
205: ok 7080 # correct SSSR count
205: ok 7081 # ring membership passed
205: ok 7082 # correct SSSR count
205: ok 7083 # ring membership passed
205: ok 7084 # correct SSSR count
205: ok 7085 # ring membership passed
205: ok 7086 # correct SSSR count
205: ok 7087 # ring membership passed
205: ok 7088 # correct SSSR count
205: ok 7089 # ring membership passed
205: ok 7090 # correct SSSR count
205: ok 7091 # ring membership passed
205: ok 7092 # correct SSSR count
205: ok 7093 # ring membership passed
205: ok 7094 # correct SSSR count
205: ok 7095 # ring membership passed
205: ok 7096 # correct SSSR count
205: ok 7097 # ring membership passed
205: ok 7098 # correct SSSR count
205: ok 7099 # ring membership passed
205: ok 7100 # correct SSSR count
205: ok 7101 # ring membership passed
205: ok 7102 # correct SSSR count
205: ok 7103 # ring membership passed
205: ok 7104 # correct SSSR count
205: ok 7105 # ring membership passed
205: ok 7106 # correct SSSR count
205: ok 7107 # ring membership passed
205: ok 7108 # correct SSSR count
205: ok 7109 # ring membership passed
205: ok 7110 # correct SSSR count
205: ok 7111 # ring membership passed
205: ok 7112 # correct SSSR count
205: ok 7113 # ring membership passed
205: ok 7114 # correct ring bond data
205: ok 7115 # correct ring bond data
205: ok 7116 # correct ring bond data
205: ok 7117 # correct ring bond data
205: ok 7118 # correct ring bond data
205: ok 7119 # correct ring bond data
205: ok 7120 # correct ring bond data
205: ok 7121 # correct ring bond data
205: ok 7122 # correct ring bond data
205: ok 7123 # correct ring bond data
205: ok 7124 # correct ring bond data
205: ok 7125 # SSSR size matches reference
205: ok 7126 # correct SSSR count
205: ok 7127 # ring membership passed
205: ok 7128 # correct SSSR count
205: ok 7129 # ring membership passed
205: ok 7130 # correct SSSR count
205: ok 7131 # ring membership passed
205: ok 7132 # correct SSSR count
205: ok 7133 # ring membership passed
205: ok 7134 # correct SSSR count
205: ok 7135 # ring membership passed
205: ok 7136 # correct SSSR count
205: ok 7137 # ring membership passed
205: ok 7138 # correct SSSR count
205: ok 7139 # ring membership passed
205: ok 7140 # correct SSSR count
205: ok 7141 # ring membership passed
205: ok 7142 # correct SSSR count
205: ok 7143 # ring membership passed
205: ok 7144 # correct SSSR count
205: ok 7145 # ring membership passed
205: ok 7146 # correct SSSR count
205: ok 7147 # ring membership passed
205: ok 7148 # correct SSSR count
205: ok 7149 # ring membership passed
205: ok 7150 # correct ring bond data
205: ok 7151 # correct ring bond data
205: ok 7152 # correct ring bond data
205: ok 7153 # correct ring bond data
205: ok 7154 # correct ring bond data
205: ok 7155 # correct ring bond data
205: ok 7156 # correct ring bond data
205: ok 7157 # correct ring bond data
205: ok 7158 # correct ring bond data
205: ok 7159 # correct ring bond data
205: ok 7160 # correct ring bond data
205: ok 7161 # correct ring bond data
205: ok 7162 # correct ring bond data
205: ok 7163 # correct ring bond data
205: ok 7164 # correct ring bond data
205: ok 7165 # correct ring bond data
205: ok 7166 # correct ring bond data
205: ok 7167 # correct ring bond data
205: ok 7168 # correct ring bond data
205: ok 7169 # correct ring bond data
205: ok 7170 # correct ring bond data
205: ok 7171 # correct ring bond data
205: ok 7172 # correct ring bond data
205: ok 7173 # correct ring bond data
205: ok 7174 # correct ring bond data
205: ok 7175 # correct ring bond data
205: ok 7176 # correct ring bond data
205: ok 7177 # correct ring bond data
205: ok 7178 # correct ring bond data
205: ok 7179 # correct ring bond data
205: ok 7180 # SSSR size matches reference
205: ok 7181 # correct SSSR count
205: ok 7182 # ring membership passed
205: ok 7183 # correct SSSR count
205: ok 7184 # ring membership passed
205: ok 7185 # correct SSSR count
205: ok 7186 # ring membership passed
205: ok 7187 # correct SSSR count
205: ok 7188 # ring membership passed
205: ok 7189 # correct SSSR count
205: ok 7190 # ring membership passed
205: ok 7191 # correct SSSR count
205: ok 7192 # ring membership passed
205: ok 7193 # correct SSSR count
205: ok 7194 # ring membership passed
205: ok 7195 # correct SSSR count
205: ok 7196 # ring membership passed
205: ok 7197 # correct SSSR count
205: ok 7198 # ring membership passed
205: ok 7199 # correct SSSR count
205: ok 7200 # ring membership passed
205: ok 7201 # correct SSSR count
205: ok 7202 # ring membership passed
205: ok 7203 # correct SSSR count
205: ok 7204 # ring membership passed
205: ok 7205 # correct SSSR count
205: ok 7206 # ring membership passed
205: ok 7207 # correct SSSR count
205: ok 7208 # ring membership passed
205: ok 7209 # correct SSSR count
205: ok 7210 # ring membership passed
205: ok 7211 # correct SSSR count
205: ok 7212 # ring membership passed
205: ok 7213 # correct SSSR count
205: ok 7214 # ring membership passed
205: ok 7215 # correct SSSR count
205: ok 7216 # ring membership passed
205: ok 7217 # correct SSSR count
205: ok 7218 # ring membership passed
205: ok 7219 # correct SSSR count
205: ok 7220 # ring membership passed
205: ok 7221 # correct SSSR count
205: ok 7222 # ring membership passed
205: ok 7223 # correct SSSR count
205: ok 7224 # ring membership passed
205: ok 7225 # correct SSSR count
205: ok 7226 # ring membership passed
205: ok 7227 # correct SSSR count
205: ok 7228 # ring membership passed
205: ok 7229 # correct SSSR count
205: ok 7230 # ring membership passed
205: ok 7231 # correct SSSR count
205: ok 7232 # ring membership passed
205: ok 7233 # correct ring bond data
205: ok 7234 # correct ring bond data
205: ok 7235 # correct ring bond data
205: ok 7236 # correct ring bond data
205: ok 7237 # correct ring bond data
205: ok 7238 # correct ring bond data
205: ok 7239 # correct ring bond data
205: ok 7240 # correct ring bond data
205: ok 7241 # correct ring bond data
205: ok 7242 # correct ring bond data
205: ok 7243 # correct ring bond data
205: ok 7244 # correct ring bond data
205: ok 7245 # SSSR size matches reference
205: ok 7246 # correct SSSR count
205: ok 7247 # ring membership passed
205: ok 7248 # correct SSSR count
205: ok 7249 # ring membership passed
205: ok 7250 # correct SSSR count
205: ok 7251 # ring membership passed
205: ok 7252 # correct SSSR count
205: ok 7253 # ring membership passed
205: ok 7254 # correct SSSR count
205: ok 7255 # ring membership passed
205: ok 7256 # correct SSSR count
205: ok 7257 # ring membership passed
205: ok 7258 # correct SSSR count
205: ok 7259 # ring membership passed
205: ok 7260 # correct SSSR count
205: ok 7261 # ring membership passed
205: ok 7262 # correct SSSR count
205: ok 7263 # ring membership passed
205: ok 7264 # correct SSSR count
205: ok 7265 # ring membership passed
205: ok 7266 # correct SSSR count
205: ok 7267 # ring membership passed
205: ok 7268 # correct ring bond data
205: ok 7269 # correct ring bond data
205: ok 7270 # correct ring bond data
205: ok 7271 # correct ring bond data
205: ok 7272 # correct ring bond data
205: ok 7273 # correct ring bond data
205: ok 7274 # correct ring bond data
205: ok 7275 # correct ring bond data
205: ok 7276 # correct ring bond data
205: ok 7277 # correct ring bond data
205: ok 7278 # correct ring bond data
205: ok 7279 # correct ring bond data
205: ok 7280 # correct ring bond data
205: ok 7281 # correct ring bond data
205: ok 7282 # correct ring bond data
205: ok 7283 # correct ring bond data
205: ok 7284 # correct ring bond data
205: ok 7285 # correct ring bond data
205: ok 7286 # correct ring bond data
205: ok 7287 # correct ring bond data
205: ok 7288 # correct ring bond data
205: ok 7289 # correct ring bond data
205: ok 7290 # correct ring bond data
205: ok 7291 # SSSR size matches reference
205: ok 7292 # correct SSSR count
205: ok 7293 # ring membership passed
205: ok 7294 # correct SSSR count
205: ok 7295 # ring membership passed
205: ok 7296 # correct SSSR count
205: ok 7297 # ring membership passed
205: ok 7298 # correct SSSR count
205: ok 7299 # ring membership passed
205: ok 7300 # correct SSSR count
205: ok 7301 # ring membership passed
205: ok 7302 # correct SSSR count
205: ok 7303 # ring membership passed
205: ok 7304 # correct SSSR count
205: ok 7305 # ring membership passed
205: ok 7306 # correct SSSR count
205: ok 7307 # ring membership passed
205: ok 7308 # correct SSSR count
205: ok 7309 # ring membership passed
205: ok 7310 # correct SSSR count
205: ok 7311 # ring membership passed
205: ok 7312 # correct SSSR count
205: ok 7313 # ring membership passed
205: ok 7314 # correct SSSR count
205: ok 7315 # ring membership passed
205: ok 7316 # correct SSSR count
205: ok 7317 # ring membership passed
205: ok 7318 # correct SSSR count
205: ok 7319 # ring membership passed
205: ok 7320 # correct SSSR count
205: ok 7321 # ring membership passed
205: ok 7322 # correct SSSR count
205: ok 7323 # ring membership passed
205: ok 7324 # correct SSSR count
205: ok 7325 # ring membership passed
205: ok 7326 # correct SSSR count
205: ok 7327 # ring membership passed
205: ok 7328 # correct SSSR count
205: ok 7329 # ring membership passed
205: ok 7330 # correct SSSR count
205: ok 7331 # ring membership passed
205: ok 7332 # correct ring bond data
205: ok 7333 # correct ring bond data
205: ok 7334 # correct ring bond data
205: ok 7335 # correct ring bond data
205: ok 7336 # correct ring bond data
205: ok 7337 # correct ring bond data
205: ok 7338 # correct ring bond data
205: ok 7339 # correct ring bond data
205: ok 7340 # correct ring bond data
205: ok 7341 # correct ring bond data
205: ok 7342 # correct ring bond data
205: ok 7343 # correct ring bond data
205: ok 7344 # correct ring bond data
205: ok 7345 # SSSR size matches reference
205: ok 7346 # correct SSSR count
205: ok 7347 # ring membership passed
205: ok 7348 # correct SSSR count
205: ok 7349 # ring membership passed
205: ok 7350 # correct SSSR count
205: ok 7351 # ring membership passed
205: ok 7352 # correct SSSR count
205: ok 7353 # ring membership passed
205: ok 7354 # correct SSSR count
205: ok 7355 # ring membership passed
205: ok 7356 # correct SSSR count
205: ok 7357 # ring membership passed
205: ok 7358 # correct SSSR count
205: ok 7359 # ring membership passed
205: ok 7360 # correct SSSR count
205: ok 7361 # ring membership passed
205: ok 7362 # correct SSSR count
205: ok 7363 # ring membership passed
205: ok 7364 # correct SSSR count
205: ok 7365 # ring membership passed
205: ok 7366 # correct SSSR count
205: ok 7367 # ring membership passed
205: ok 7368 # correct SSSR count
205: ok 7369 # ring membership passed
205: ok 7370 # correct SSSR count
205: ok 7371 # ring membership passed
205: ok 7372 # correct SSSR count
205: ok 7373 # ring membership passed
205: ok 7374 # correct ring bond data
205: ok 7375 # correct ring bond data
205: ok 7376 # correct ring bond data
205: ok 7377 # correct ring bond data
205: ok 7378 # correct ring bond data
205: ok 7379 # correct ring bond data
205: ok 7380 # correct ring bond data
205: ok 7381 # correct ring bond data
205: ok 7382 # correct ring bond data
205: ok 7383 # correct ring bond data
205: ok 7384 # correct ring bond data
205: ok 7385 # correct ring bond data
205: ok 7386 # correct ring bond data
205: ok 7387 # correct ring bond data
205: ok 7388 # correct ring bond data
205: ok 7389 # correct ring bond data
205: ok 7390 # correct ring bond data
205: ok 7391 # correct ring bond data
205: ok 7392 # correct ring bond data
205: ok 7393 # correct ring bond data
205: ok 7394 # correct ring bond data
205: ok 7395 # correct ring bond data
205: ok 7396 # correct ring bond data
205: ok 7397 # correct ring bond data
205: ok 7398 # correct ring bond data
205: ok 7399 # correct ring bond data
205: ok 7400 # correct ring bond data
205: ok 7401 # SSSR size matches reference
205: ok 7402 # correct SSSR count
205: ok 7403 # ring membership passed
205: ok 7404 # correct SSSR count
205: ok 7405 # ring membership passed
205: ok 7406 # correct SSSR count
205: ok 7407 # ring membership passed
205: ok 7408 # correct SSSR count
205: ok 7409 # ring membership passed
205: ok 7410 # correct SSSR count
205: ok 7411 # ring membership passed
205: ok 7412 # correct SSSR count
205: ok 7413 # ring membership passed
205: ok 7414 # correct SSSR count
205: ok 7415 # ring membership passed
205: ok 7416 # correct SSSR count
205: ok 7417 # ring membership passed
205: ok 7418 # correct SSSR count
205: ok 7419 # ring membership passed
205: ok 7420 # correct SSSR count
205: ok 7421 # ring membership passed
205: ok 7422 # correct SSSR count
205: ok 7423 # ring membership passed
205: ok 7424 # correct SSSR count
205: ok 7425 # ring membership passed
205: ok 7426 # correct SSSR count
205: ok 7427 # ring membership passed
205: ok 7428 # correct SSSR count
205: ok 7429 # ring membership passed
205: ok 7430 # correct SSSR count
205: ok 7431 # ring membership passed
205: ok 7432 # correct SSSR count
205: ok 7433 # ring membership passed
205: ok 7434 # correct SSSR count
205: ok 7435 # ring membership passed
205: ok 7436 # correct SSSR count
205: ok 7437 # ring membership passed
205: ok 7438 # correct SSSR count
205: ok 7439 # ring membership passed
205: ok 7440 # correct SSSR count
205: ok 7441 # ring membership passed
205: ok 7442 # correct SSSR count
205: ok 7443 # ring membership passed
205: ok 7444 # correct SSSR count
205: ok 7445 # ring membership passed
205: ok 7446 # correct SSSR count
205: ok 7447 # ring membership passed
205: ok 7448 # correct SSSR count
205: ok 7449 # ring membership passed
205: ok 7450 # correct SSSR count
205: ok 7451 # ring membership passed
205: ok 7452 # correct SSSR count
205: ok 7453 # ring membership passed
205: ok 7454 # correct ring bond data
205: ok 7455 # correct ring bond data
205: ok 7456 # correct ring bond data
205: ok 7457 # correct ring bond data
205: ok 7458 # correct ring bond data
205: ok 7459 # correct ring bond data
205: ok 7460 # correct ring bond data
205: ok 7461 # correct ring bond data
205: ok 7462 # correct ring bond data
205: ok 7463 # correct ring bond data
205: ok 7464 # correct ring bond data
205: ok 7465 # correct ring bond data
205: ok 7466 # correct ring bond data
205: ok 7467 # correct ring bond data
205: ok 7468 # correct ring bond data
205: ok 7469 # correct ring bond data
205: ok 7470 # correct ring bond data
205: ok 7471 # correct ring bond data
205: ok 7472 # correct ring bond data
205: ok 7473 # correct ring bond data
205: ok 7474 # correct ring bond data
205: ok 7475 # correct ring bond data
205: ok 7476 # correct ring bond data
205: ok 7477 # correct ring bond data
205: ok 7478 # correct ring bond data
205: ok 7479 # correct ring bond data
205: ok 7480 # correct ring bond data
205: ok 7481 # SSSR size matches reference
205: ok 7482 # correct SSSR count
205: ok 7483 # ring membership passed
205: ok 7484 # correct SSSR count
205: ok 7485 # ring membership passed
205: ok 7486 # correct SSSR count
205: ok 7487 # ring membership passed
205: ok 7488 # correct SSSR count
205: ok 7489 # ring membership passed
205: ok 7490 # correct SSSR count
205: ok 7491 # ring membership passed
205: ok 7492 # correct SSSR count
205: ok 7493 # ring membership passed
205: ok 7494 # correct SSSR count
205: ok 7495 # ring membership passed
205: ok 7496 # correct SSSR count
205: ok 7497 # ring membership passed
205: ok 7498 # correct SSSR count
205: ok 7499 # ring membership passed
205: ok 7500 # correct SSSR count
205: ok 7501 # ring membership passed
205: ok 7502 # correct SSSR count
205: ok 7503 # ring membership passed
205: ok 7504 # correct SSSR count
205: ok 7505 # ring membership passed
205: ok 7506 # correct SSSR count
205: ok 7507 # ring membership passed
205: ok 7508 # correct SSSR count
205: ok 7509 # ring membership passed
205: ok 7510 # correct SSSR count
205: ok 7511 # ring membership passed
205: ok 7512 # correct SSSR count
205: ok 7513 # ring membership passed
205: ok 7514 # correct SSSR count
205: ok 7515 # ring membership passed
205: ok 7516 # correct SSSR count
205: ok 7517 # ring membership passed
205: ok 7518 # correct SSSR count
205: ok 7519 # ring membership passed
205: ok 7520 # correct SSSR count
205: ok 7521 # ring membership passed
205: ok 7522 # correct SSSR count
205: ok 7523 # ring membership passed
205: ok 7524 # correct SSSR count
205: ok 7525 # ring membership passed
205: ok 7526 # correct SSSR count
205: ok 7527 # ring membership passed
205: ok 7528 # correct ring bond data
205: ok 7529 # correct ring bond data
205: ok 7530 # correct ring bond data
205: ok 7531 # correct ring bond data
205: ok 7532 # correct ring bond data
205: ok 7533 # correct ring bond data
205: ok 7534 # correct ring bond data
205: ok 7535 # correct ring bond data
205: ok 7536 # correct ring bond data
205: ok 7537 # correct ring bond data
205: ok 7538 # correct ring bond data
205: ok 7539 # correct ring bond data
205: ok 7540 # correct ring bond data
205: ok 7541 # correct ring bond data
205: ok 7542 # correct ring bond data
205: ok 7543 # SSSR size matches reference
205: ok 7544 # correct SSSR count
205: ok 7545 # ring membership passed
205: ok 7546 # correct SSSR count
205: ok 7547 # ring membership passed
205: ok 7548 # correct SSSR count
205: ok 7549 # ring membership passed
205: ok 7550 # correct SSSR count
205: ok 7551 # ring membership passed
205: ok 7552 # correct SSSR count
205: ok 7553 # ring membership passed
205: ok 7554 # correct SSSR count
205: ok 7555 # ring membership passed
205: ok 7556 # correct SSSR count
205: ok 7557 # ring membership passed
205: ok 7558 # correct SSSR count
205: ok 7559 # ring membership passed
205: ok 7560 # correct SSSR count
205: ok 7561 # ring membership passed
205: ok 7562 # correct SSSR count
205: ok 7563 # ring membership passed
205: ok 7564 # correct SSSR count
205: ok 7565 # ring membership passed
205: ok 7566 # correct SSSR count
205: ok 7567 # ring membership passed
205: ok 7568 # correct SSSR count
205: ok 7569 # ring membership passed
205: ok 7570 # correct SSSR count
205: ok 7571 # ring membership passed
205: ok 7572 # correct ring bond data
205: ok 7573 # correct ring bond data
205: ok 7574 # correct ring bond data
205: ok 7575 # correct ring bond data
205: ok 7576 # correct ring bond data
205: ok 7577 # correct ring bond data
205: ok 7578 # correct ring bond data
205: ok 7579 # correct ring bond data
205: ok 7580 # correct ring bond data
205: ok 7581 # correct ring bond data
205: ok 7582 # correct ring bond data
205: ok 7583 # correct ring bond data
205: ok 7584 # correct ring bond data
205: ok 7585 # SSSR size matches reference
205: ok 7586 # correct SSSR count
205: ok 7587 # ring membership passed
205: ok 7588 # correct SSSR count
205: ok 7589 # ring membership passed
205: ok 7590 # correct SSSR count
205: ok 7591 # ring membership passed
205: ok 7592 # correct SSSR count
205: ok 7593 # ring membership passed
205: ok 7594 # correct SSSR count
205: ok 7595 # ring membership passed
205: ok 7596 # correct SSSR count
205: ok 7597 # ring membership passed
205: ok 7598 # correct SSSR count
205: ok 7599 # ring membership passed
205: ok 7600 # correct SSSR count
205: ok 7601 # ring membership passed
205: ok 7602 # correct SSSR count
205: ok 7603 # ring membership passed
205: ok 7604 # correct SSSR count
205: ok 7605 # ring membership passed
205: ok 7606 # correct SSSR count
205: ok 7607 # ring membership passed
205: ok 7608 # correct SSSR count
205: ok 7609 # ring membership passed
205: ok 7610 # correct SSSR count
205: ok 7611 # ring membership passed
205: ok 7612 # correct SSSR count
205: ok 7613 # ring membership passed
205: ok 7614 # correct ring bond data
205: ok 7615 # correct ring bond data
205: ok 7616 # correct ring bond data
205: ok 7617 # correct ring bond data
205: ok 7618 # correct ring bond data
205: ok 7619 # correct ring bond data
205: ok 7620 # correct ring bond data
205: ok 7621 # correct ring bond data
205: ok 7622 # correct ring bond data
205: ok 7623 # correct ring bond data
205: ok 7624 # correct ring bond data
205: ok 7625 # correct ring bond data
205: ok 7626 # correct ring bond data
205: ok 7627 # correct ring bond data
205: ok 7628 # correct ring bond data
205: ok 7629 # correct ring bond data
205: ok 7630 # correct ring bond data
205: ok 7631 # correct ring bond data
205: ok 7632 # correct ring bond data
205: ok 7633 # correct ring bond data
205: ok 7634 # correct ring bond data
205: ok 7635 # correct ring bond data
205: ok 7636 # correct ring bond data
205: ok 7637 # correct ring bond data
205: ok 7638 # correct ring bond data
205: ok 7639 # correct ring bond data
205: ok 7640 # correct ring bond data
205: ok 7641 # correct ring bond data
205: ok 7642 # correct ring bond data
205: ok 7643 # correct ring bond data
205: ok 7644 # correct ring bond data
205: ok 7645 # correct ring bond data
205: ok 7646 # correct ring bond data
205: ok 7647 # SSSR size matches reference
205: ok 7648 # correct SSSR count
205: ok 7649 # ring membership passed
205: ok 7650 # correct SSSR count
205: ok 7651 # ring membership passed
205: ok 7652 # correct SSSR count
205: ok 7653 # ring membership passed
205: ok 7654 # correct SSSR count
205: ok 7655 # ring membership passed
205: ok 7656 # correct SSSR count
205: ok 7657 # ring membership passed
205: ok 7658 # correct SSSR count
205: ok 7659 # ring membership passed
205: ok 7660 # correct SSSR count
205: ok 7661 # ring membership passed
205: ok 7662 # correct SSSR count
205: ok 7663 # ring membership passed
205: ok 7664 # correct SSSR count
205: ok 7665 # ring membership passed
205: ok 7666 # correct SSSR count
205: ok 7667 # ring membership passed
205: ok 7668 # correct SSSR count
205: ok 7669 # ring membership passed
205: ok 7670 # correct SSSR count
205: ok 7671 # ring membership passed
205: ok 7672 # correct SSSR count
205: ok 7673 # ring membership passed
205: ok 7674 # correct SSSR count
205: ok 7675 # ring membership passed
205: ok 7676 # correct SSSR count
205: ok 7677 # ring membership passed
205: ok 7678 # correct SSSR count
205: ok 7679 # ring membership passed
205: ok 7680 # correct SSSR count
205: ok 7681 # ring membership passed
205: ok 7682 # correct SSSR count
205: ok 7683 # ring membership passed
205: ok 7684 # correct SSSR count
205: ok 7685 # ring membership passed
205: ok 7686 # correct SSSR count
205: ok 7687 # ring membership passed
205: ok 7688 # correct SSSR count
205: ok 7689 # ring membership passed
205: ok 7690 # correct SSSR count
205: ok 7691 # ring membership passed
205: ok 7692 # correct SSSR count
205: ok 7693 # ring membership passed
205: ok 7694 # correct SSSR count
205: ok 7695 # ring membership passed
205: ok 7696 # correct SSSR count
205: ok 7697 # ring membership passed
205: ok 7698 # correct SSSR count
205: ok 7699 # ring membership passed
205: ok 7700 # correct SSSR count
205: ok 7701 # ring membership passed
205: ok 7702 # correct SSSR count
205: ok 7703 # ring membership passed
205: ok 7704 # correct SSSR count
205: ok 7705 # ring membership passed
205: ok 7706 # correct SSSR count
205: ok 7707 # ring membership passed
205: ok 7708 # correct ring bond data
205: ok 7709 # correct ring bond data
205: ok 7710 # correct ring bond data
205: ok 7711 # correct ring bond data
205: ok 7712 # correct ring bond data
205: ok 7713 # correct ring bond data
205: ok 7714 # correct ring bond data
205: ok 7715 # correct ring bond data
205: ok 7716 # correct ring bond data
205: ok 7717 # correct ring bond data
205: ok 7718 # correct ring bond data
205: ok 7719 # correct ring bond data
205: ok 7720 # correct ring bond data
205: ok 7721 # correct ring bond data
205: ok 7722 # correct ring bond data
205: ok 7723 # correct ring bond data
205: ok 7724 # correct ring bond data
205: ok 7725 # correct ring bond data
205: ok 7726 # correct ring bond data
205: ok 7727 # correct ring bond data
205: ok 7728 # correct ring bond data
205: ok 7729 # SSSR size matches reference
205: ok 7730 # correct SSSR count
205: ok 7731 # ring membership passed
205: ok 7732 # correct SSSR count
205: ok 7733 # ring membership passed
205: ok 7734 # correct SSSR count
205: ok 7735 # ring membership passed
205: ok 7736 # correct SSSR count
205: ok 7737 # ring membership passed
205: ok 7738 # correct SSSR count
205: ok 7739 # ring membership passed
205: ok 7740 # correct SSSR count
205: ok 7741 # ring membership passed
205: ok 7742 # correct SSSR count
205: ok 7743 # ring membership passed
205: ok 7744 # correct SSSR count
205: ok 7745 # ring membership passed
205: ok 7746 # correct SSSR count
205: ok 7747 # ring membership passed
205: ok 7748 # correct SSSR count
205: ok 7749 # ring membership passed
205: ok 7750 # correct SSSR count
205: ok 7751 # ring membership passed
205: ok 7752 # correct SSSR count
205: ok 7753 # ring membership passed
205: ok 7754 # correct SSSR count
205: ok 7755 # ring membership passed
205: ok 7756 # correct SSSR count
205: ok 7757 # ring membership passed
205: ok 7758 # correct SSSR count
205: ok 7759 # ring membership passed
205: ok 7760 # correct SSSR count
205: ok 7761 # ring membership passed
205: ok 7762 # correct SSSR count
205: ok 7763 # ring membership passed
205: ok 7764 # correct SSSR count
205: ok 7765 # ring membership passed
205: ok 7766 # correct SSSR count
205: ok 7767 # ring membership passed
205: ok 7768 # correct SSSR count
205: ok 7769 # ring membership passed
205: ok 7770 # correct ring bond data
205: ok 7771 # correct ring bond data
205: ok 7772 # correct ring bond data
205: ok 7773 # correct ring bond data
205: ok 7774 # correct ring bond data
205: ok 7775 # correct ring bond data
205: ok 7776 # correct ring bond data
205: ok 7777 # correct ring bond data
205: ok 7778 # correct ring bond data
205: ok 7779 # correct ring bond data
205: ok 7780 # correct ring bond data
205: ok 7781 # correct ring bond data
205: ok 7782 # correct ring bond data
205: ok 7783 # correct ring bond data
205: ok 7784 # correct ring bond data
205: ok 7785 # correct ring bond data
205: ok 7786 # correct ring bond data
205: ok 7787 # correct ring bond data
205: ok 7788 # correct ring bond data
205: ok 7789 # correct ring bond data
205: ok 7790 # correct ring bond data
205: ok 7791 # correct ring bond data
205: ok 7792 # correct ring bond data
205: ok 7793 # correct ring bond data
205: ok 7794 # correct ring bond data
205: ok 7795 # correct ring bond data
205: ok 7796 # correct ring bond data
205: ok 7797 # SSSR size matches reference
205: ok 7798 # correct SSSR count
205: ok 7799 # ring membership passed
205: ok 7800 # correct SSSR count
205: ok 7801 # ring membership passed
205: ok 7802 # correct SSSR count
205: ok 7803 # ring membership passed
205: ok 7804 # correct SSSR count
205: ok 7805 # ring membership passed
205: ok 7806 # correct SSSR count
205: ok 7807 # ring membership passed
205: ok 7808 # correct SSSR count
205: ok 7809 # ring membership passed
205: ok 7810 # correct SSSR count
205: ok 7811 # ring membership passed
205: ok 7812 # correct SSSR count
205: ok 7813 # ring membership passed
205: ok 7814 # correct SSSR count
205: ok 7815 # ring membership passed
205: ok 7816 # correct SSSR count
205: ok 7817 # ring membership passed
205: ok 7818 # correct SSSR count
205: ok 7819 # ring membership passed
205: ok 7820 # correct SSSR count
205: ok 7821 # ring membership passed
205: ok 7822 # correct SSSR count
205: ok 7823 # ring membership passed
205: ok 7824 # correct SSSR count
205: ok 7825 # ring membership passed
205: ok 7826 # correct SSSR count
205: ok 7827 # ring membership passed
205: ok 7828 # correct SSSR count
205: ok 7829 # ring membership passed
205: ok 7830 # correct SSSR count
205: ok 7831 # ring membership passed
205: ok 7832 # correct SSSR count
205: ok 7833 # ring membership passed
205: ok 7834 # correct SSSR count
205: ok 7835 # ring membership passed
205: ok 7836 # correct SSSR count
205: ok 7837 # ring membership passed
205: ok 7838 # correct SSSR count
205: ok 7839 # ring membership passed
205: ok 7840 # correct SSSR count
205: ok 7841 # ring membership passed
205: ok 7842 # correct SSSR count
205: ok 7843 # ring membership passed
205: ok 7844 # correct SSSR count
205: ok 7845 # ring membership passed
205: ok 7846 # correct SSSR count
205: ok 7847 # ring membership passed
205: ok 7848 # correct SSSR count
205: ok 7849 # ring membership passed
205: ok 7850 # correct ring bond data
205: ok 7851 # correct ring bond data
205: ok 7852 # correct ring bond data
205: ok 7853 # correct ring bond data
205: ok 7854 # correct ring bond data
205: ok 7855 # correct ring bond data
205: ok 7856 # correct ring bond data
205: ok 7857 # correct ring bond data
205: ok 7858 # correct ring bond data
205: ok 7859 # correct ring bond data
205: ok 7860 # correct ring bond data
205: ok 7861 # correct ring bond data
205: ok 7862 # correct ring bond data
205: ok 7863 # correct ring bond data
205: ok 7864 # correct ring bond data
205: ok 7865 # correct ring bond data
205: ok 7866 # correct ring bond data
205: ok 7867 # correct ring bond data
205: ok 7868 # correct ring bond data
205: ok 7869 # correct ring bond data
205: ok 7870 # correct ring bond data
205: ok 7871 # correct ring bond data
205: ok 7872 # correct ring bond data
205: ok 7873 # correct ring bond data
205: ok 7874 # correct ring bond data
205: ok 7875 # SSSR size matches reference
205: ok 7876 # correct SSSR count
205: ok 7877 # ring membership passed
205: ok 7878 # correct SSSR count
205: ok 7879 # ring membership passed
205: ok 7880 # correct SSSR count
205: ok 7881 # ring membership passed
205: ok 7882 # correct SSSR count
205: ok 7883 # ring membership passed
205: ok 7884 # correct SSSR count
205: ok 7885 # ring membership passed
205: ok 7886 # correct SSSR count
205: ok 7887 # ring membership passed
205: ok 7888 # correct SSSR count
205: ok 7889 # ring membership passed
205: ok 7890 # correct SSSR count
205: ok 7891 # ring membership passed
205: ok 7892 # correct SSSR count
205: ok 7893 # ring membership passed
205: ok 7894 # correct SSSR count
205: ok 7895 # ring membership passed
205: ok 7896 # correct SSSR count
205: ok 7897 # ring membership passed
205: ok 7898 # correct SSSR count
205: ok 7899 # ring membership passed
205: ok 7900 # correct SSSR count
205: ok 7901 # ring membership passed
205: ok 7902 # correct SSSR count
205: ok 7903 # ring membership passed
205: ok 7904 # correct SSSR count
205: ok 7905 # ring membership passed
205: ok 7906 # correct SSSR count
205: ok 7907 # ring membership passed
205: ok 7908 # correct SSSR count
205: ok 7909 # ring membership passed
205: ok 7910 # correct SSSR count
205: ok 7911 # ring membership passed
205: ok 7912 # correct SSSR count
205: ok 7913 # ring membership passed
205: ok 7914 # correct SSSR count
205: ok 7915 # ring membership passed
205: ok 7916 # correct SSSR count
205: ok 7917 # ring membership passed
205: ok 7918 # correct SSSR count
205: ok 7919 # ring membership passed
205: ok 7920 # correct SSSR count
205: ok 7921 # ring membership passed
205: ok 7922 # correct SSSR count
205: ok 7923 # ring membership passed
205: ok 7924 # correct ring bond data
205: ok 7925 # correct ring bond data
205: ok 7926 # correct ring bond data
205: ok 7927 # correct ring bond data
205: ok 7928 # correct ring bond data
205: ok 7929 # correct ring bond data
205: ok 7930 # correct ring bond data
205: ok 7931 # correct ring bond data
205: ok 7932 # correct ring bond data
205: ok 7933 # correct ring bond data
205: ok 7934 # correct ring bond data
205: ok 7935 # correct ring bond data
205: ok 7936 # correct ring bond data
205: ok 7937 # correct ring bond data
205: ok 7938 # correct ring bond data
205: ok 7939 # correct ring bond data
205: ok 7940 # correct ring bond data
205: ok 7941 # correct ring bond data
205: ok 7942 # correct ring bond data
205: ok 7943 # correct ring bond data
205: ok 7944 # correct ring bond data
205: ok 7945 # correct ring bond data
205: ok 7946 # correct ring bond data
205: ok 7947 # correct ring bond data
205: ok 7948 # correct ring bond data
205: ok 7949 # correct ring bond data
205: ok 7950 # correct ring bond data
205: ok 7951 # correct ring bond data
205: ok 7952 # correct ring bond data
205: ok 7953 # correct ring bond data
205: ok 7954 # correct ring bond data
205: ok 7955 # correct ring bond data
205: ok 7956 # correct ring bond data
205: ok 7957 # SSSR size matches reference
205: ok 7958 # correct SSSR count
205: ok 7959 # ring membership passed
205: ok 7960 # correct SSSR count
205: ok 7961 # ring membership passed
205: ok 7962 # correct SSSR count
205: ok 7963 # ring membership passed
205: ok 7964 # correct SSSR count
205: ok 7965 # ring membership passed
205: ok 7966 # correct SSSR count
205: ok 7967 # ring membership passed
205: ok 7968 # correct SSSR count
205: ok 7969 # ring membership passed
205: ok 7970 # correct SSSR count
205: ok 7971 # ring membership passed
205: ok 7972 # correct SSSR count
205: ok 7973 # ring membership passed
205: ok 7974 # correct SSSR count
205: ok 7975 # ring membership passed
205: ok 7976 # correct SSSR count
205: ok 7977 # ring membership passed
205: ok 7978 # correct SSSR count
205: ok 7979 # ring membership passed
205: ok 7980 # correct SSSR count
205: ok 7981 # ring membership passed
205: ok 7982 # correct SSSR count
205: ok 7983 # ring membership passed
205: ok 7984 # correct SSSR count
205: ok 7985 # ring membership passed
205: ok 7986 # correct SSSR count
205: ok 7987 # ring membership passed
205: ok 7988 # correct SSSR count
205: ok 7989 # ring membership passed
205: ok 7990 # correct SSSR count
205: ok 7991 # ring membership passed
205: ok 7992 # correct SSSR count
205: ok 7993 # ring membership passed
205: ok 7994 # correct SSSR count
205: ok 7995 # ring membership passed
205: ok 7996 # correct SSSR count
205: ok 7997 # ring membership passed
205: ok 7998 # correct SSSR count
205: ok 7999 # ring membership passed
205: ok 8000 # correct SSSR count
205: ok 8001 # ring membership passed
205: ok 8002 # correct SSSR count
205: ok 8003 # ring membership passed
205: ok 8004 # correct SSSR count
205: ok 8005 # ring membership passed
205: ok 8006 # correct SSSR count
205: ok 8007 # ring membership passed
205: ok 8008 # correct SSSR count
205: ok 8009 # ring membership passed
205: ok 8010 # correct SSSR count
205: ok 8011 # ring membership passed
205: ok 8012 # correct SSSR count
205: ok 8013 # ring membership passed
205: ok 8014 # correct SSSR count
205: ok 8015 # ring membership passed
205: ok 8016 # correct SSSR count
205: ok 8017 # ring membership passed
205: ok 8018 # correct SSSR count
205: ok 8019 # ring membership passed
205: ok 8020 # correct ring bond data
205: ok 8021 # correct ring bond data
205: ok 8022 # correct ring bond data
205: ok 8023 # correct ring bond data
205: ok 8024 # correct ring bond data
205: ok 8025 # correct ring bond data
205: ok 8026 # correct ring bond data
205: ok 8027 # correct ring bond data
205: ok 8028 # correct ring bond data
205: ok 8029 # correct ring bond data
205: ok 8030 # correct ring bond data
205: ok 8031 # correct ring bond data
205: ok 8032 # correct ring bond data
205: ok 8033 # correct ring bond data
205: ok 8034 # correct ring bond data
205: ok 8035 # correct ring bond data
205: ok 8036 # correct ring bond data
205: ok 8037 # correct ring bond data
205: ok 8038 # correct ring bond data
205: ok 8039 # correct ring bond data
205: ok 8040 # correct ring bond data
205: ok 8041 # correct ring bond data
205: ok 8042 # correct ring bond data
205: ok 8043 # correct ring bond data
205: ok 8044 # correct ring bond data
205: ok 8045 # SSSR size matches reference
205: ok 8046 # correct SSSR count
205: ok 8047 # ring membership passed
205: ok 8048 # correct SSSR count
205: ok 8049 # ring membership passed
205: ok 8050 # correct SSSR count
205: ok 8051 # ring membership passed
205: ok 8052 # correct SSSR count
205: ok 8053 # ring membership passed
205: ok 8054 # correct SSSR count
205: ok 8055 # ring membership passed
205: ok 8056 # correct SSSR count
205: ok 8057 # ring membership passed
205: ok 8058 # correct SSSR count
205: ok 8059 # ring membership passed
205: ok 8060 # correct SSSR count
205: ok 8061 # ring membership passed
205: ok 8062 # correct SSSR count
205: ok 8063 # ring membership passed
205: ok 8064 # correct SSSR count
205: ok 8065 # ring membership passed
205: ok 8066 # correct SSSR count
205: ok 8067 # ring membership passed
205: ok 8068 # correct SSSR count
205: ok 8069 # ring membership passed
205: ok 8070 # correct SSSR count
205: ok 8071 # ring membership passed
205: ok 8072 # correct SSSR count
205: ok 8073 # ring membership passed
205: ok 8074 # correct SSSR count
205: ok 8075 # ring membership passed
205: ok 8076 # correct SSSR count
205: ok 8077 # ring membership passed
205: ok 8078 # correct SSSR count
205: ok 8079 # ring membership passed
205: ok 8080 # correct SSSR count
205: ok 8081 # ring membership passed
205: ok 8082 # correct SSSR count
205: ok 8083 # ring membership passed
205: ok 8084 # correct SSSR count
205: ok 8085 # ring membership passed
205: ok 8086 # correct SSSR count
205: ok 8087 # ring membership passed
205: ok 8088 # correct SSSR count
205: ok 8089 # ring membership passed
205: ok 8090 # correct SSSR count
205: ok 8091 # ring membership passed
205: ok 8092 # correct SSSR count
205: ok 8093 # ring membership passed
205: ok 8094 # correct ring bond data
205: ok 8095 # correct ring bond data
205: ok 8096 # correct ring bond data
205: ok 8097 # correct ring bond data
205: ok 8098 # correct ring bond data
205: ok 8099 # correct ring bond data
205: ok 8100 # correct ring bond data
205: ok 8101 # correct ring bond data
205: ok 8102 # correct ring bond data
205: ok 8103 # correct ring bond data
205: ok 8104 # correct ring bond data
205: ok 8105 # correct ring bond data
205: ok 8106 # correct ring bond data
205: ok 8107 # correct ring bond data
205: ok 8108 # correct ring bond data
205: ok 8109 # correct ring bond data
205: ok 8110 # correct ring bond data
205: ok 8111 # correct ring bond data
205: ok 8112 # correct ring bond data
205: ok 8113 # correct ring bond data
205: ok 8114 # correct ring bond data
205: ok 8115 # correct ring bond data
205: ok 8116 # correct ring bond data
205: ok 8117 # correct ring bond data
205: ok 8118 # correct ring bond data
205: ok 8119 # correct ring bond data
205: ok 8120 # SSSR size matches reference
205: ok 8121 # correct SSSR count
205: ok 8122 # ring membership passed
205: ok 8123 # correct SSSR count
205: ok 8124 # ring membership passed
205: ok 8125 # correct SSSR count
205: ok 8126 # ring membership passed
205: ok 8127 # correct SSSR count
205: ok 8128 # ring membership passed
205: ok 8129 # correct SSSR count
205: ok 8130 # ring membership passed
205: ok 8131 # correct SSSR count
205: ok 8132 # ring membership passed
205: ok 8133 # correct SSSR count
205: ok 8134 # ring membership passed
205: ok 8135 # correct SSSR count
205: ok 8136 # ring membership passed
205: ok 8137 # correct SSSR count
205: ok 8138 # ring membership passed
205: ok 8139 # correct SSSR count
205: ok 8140 # ring membership passed
205: ok 8141 # correct SSSR count
205: ok 8142 # ring membership passed
205: ok 8143 # correct SSSR count
205: ok 8144 # ring membership passed
205: ok 8145 # correct SSSR count
205: ok 8146 # ring membership passed
205: ok 8147 # correct SSSR count
205: ok 8148 # ring membership passed
205: ok 8149 # correct SSSR count
205: ok 8150 # ring membership passed
205: ok 8151 # correct SSSR count
205: ok 8152 # ring membership passed
205: ok 8153 # correct SSSR count
205: ok 8154 # ring membership passed
205: ok 8155 # correct SSSR count
205: ok 8156 # ring membership passed
205: ok 8157 # correct SSSR count
205: ok 8158 # ring membership passed
205: ok 8159 # correct SSSR count
205: ok 8160 # ring membership passed
205: ok 8161 # correct SSSR count
205: ok 8162 # ring membership passed
205: ok 8163 # correct SSSR count
205: ok 8164 # ring membership passed
205: ok 8165 # correct SSSR count
205: ok 8166 # ring membership passed
205: ok 8167 # correct SSSR count
205: ok 8168 # ring membership passed
205: ok 8169 # correct SSSR count
205: ok 8170 # ring membership passed
205: ok 8171 # correct ring bond data
205: ok 8172 # correct ring bond data
205: ok 8173 # correct ring bond data
205: ok 8174 # correct ring bond data
205: ok 8175 # correct ring bond data
205: ok 8176 # correct ring bond data
205: ok 8177 # correct ring bond data
205: ok 8178 # correct ring bond data
205: ok 8179 # correct ring bond data
205: ok 8180 # correct ring bond data
205: ok 8181 # correct ring bond data
205: ok 8182 # correct ring bond data
205: ok 8183 # correct ring bond data
205: ok 8184 # correct ring bond data
205: ok 8185 # correct ring bond data
205: ok 8186 # correct ring bond data
205: ok 8187 # correct ring bond data
205: ok 8188 # correct ring bond data
205: ok 8189 # correct ring bond data
205: ok 8190 # correct ring bond data
205: ok 8191 # correct ring bond data
205: ok 8192 # correct ring bond data
205: ok 8193 # correct ring bond data
205: ok 8194 # correct ring bond data
205: ok 8195 # SSSR size matches reference
205: ok 8196 # correct SSSR count
205: ok 8197 # ring membership passed
205: ok 8198 # correct SSSR count
205: ok 8199 # ring membership passed
205: ok 8200 # correct SSSR count
205: ok 8201 # ring membership passed
205: ok 8202 # correct SSSR count
205: ok 8203 # ring membership passed
205: ok 8204 # correct SSSR count
205: ok 8205 # ring membership passed
205: ok 8206 # correct SSSR count
205: ok 8207 # ring membership passed
205: ok 8208 # correct SSSR count
205: ok 8209 # ring membership passed
205: ok 8210 # correct SSSR count
205: ok 8211 # ring membership passed
205: ok 8212 # correct SSSR count
205: ok 8213 # ring membership passed
205: ok 8214 # correct SSSR count
205: ok 8215 # ring membership passed
205: ok 8216 # correct SSSR count
205: ok 8217 # ring membership passed
205: ok 8218 # correct SSSR count
205: ok 8219 # ring membership passed
205: ok 8220 # correct SSSR count
205: ok 8221 # ring membership passed
205: ok 8222 # correct SSSR count
205: ok 8223 # ring membership passed
205: ok 8224 # correct SSSR count
205: ok 8225 # ring membership passed
205: ok 8226 # correct SSSR count
205: ok 8227 # ring membership passed
205: ok 8228 # correct SSSR count
205: ok 8229 # ring membership passed
205: ok 8230 # correct SSSR count
205: ok 8231 # ring membership passed
205: ok 8232 # correct SSSR count
205: ok 8233 # ring membership passed
205: ok 8234 # correct SSSR count
205: ok 8235 # ring membership passed
205: ok 8236 # correct SSSR count
205: ok 8237 # ring membership passed
205: ok 8238 # correct SSSR count
205: ok 8239 # ring membership passed
205: ok 8240 # correct SSSR count
205: ok 8241 # ring membership passed
205: ok 8242 # correct ring bond data
205: ok 8243 # correct ring bond data
205: ok 8244 # correct ring bond data
205: ok 8245 # correct ring bond data
205: ok 8246 # correct ring bond data
205: ok 8247 # correct ring bond data
205: ok 8248 # correct ring bond data
205: ok 8249 # correct ring bond data
205: ok 8250 # correct ring bond data
205: ok 8251 # correct ring bond data
205: ok 8252 # correct ring bond data
205: ok 8253 # correct ring bond data
205: ok 8254 # correct ring bond data
205: ok 8255 # correct ring bond data
205: ok 8256 # correct ring bond data
205: ok 8257 # correct ring bond data
205: ok 8258 # correct ring bond data
205: ok 8259 # correct ring bond data
205: ok 8260 # correct ring bond data
205: ok 8261 # SSSR size matches reference
205: ok 8262 # correct SSSR count
205: ok 8263 # ring membership passed
205: ok 8264 # correct SSSR count
205: ok 8265 # ring membership passed
205: ok 8266 # correct SSSR count
205: ok 8267 # ring membership passed
205: ok 8268 # correct SSSR count
205: ok 8269 # ring membership passed
205: ok 8270 # correct SSSR count
205: ok 8271 # ring membership passed
205: ok 8272 # correct SSSR count
205: ok 8273 # ring membership passed
205: ok 8274 # correct SSSR count
205: ok 8275 # ring membership passed
205: ok 8276 # correct SSSR count
205: ok 8277 # ring membership passed
205: ok 8278 # correct SSSR count
205: ok 8279 # ring membership passed
205: ok 8280 # correct SSSR count
205: ok 8281 # ring membership passed
205: ok 8282 # correct SSSR count
205: ok 8283 # ring membership passed
205: ok 8284 # correct SSSR count
205: ok 8285 # ring membership passed
205: ok 8286 # correct SSSR count
205: ok 8287 # ring membership passed
205: ok 8288 # correct SSSR count
205: ok 8289 # ring membership passed
205: ok 8290 # correct SSSR count
205: ok 8291 # ring membership passed
205: ok 8292 # correct SSSR count
205: ok 8293 # ring membership passed
205: ok 8294 # correct SSSR count
205: ok 8295 # ring membership passed
205: ok 8296 # correct SSSR count
205: ok 8297 # ring membership passed
205: ok 8298 # correct ring bond data
205: ok 8299 # correct ring bond data
205: ok 8300 # correct ring bond data
205: ok 8301 # correct ring bond data
205: ok 8302 # correct ring bond data
205: ok 8303 # correct ring bond data
205: ok 8304 # correct ring bond data
205: ok 8305 # correct ring bond data
205: ok 8306 # correct ring bond data
205: ok 8307 # correct ring bond data
205: ok 8308 # correct ring bond data
205: ok 8309 # correct ring bond data
205: ok 8310 # correct ring bond data
205: ok 8311 # correct ring bond data
205: ok 8312 # correct ring bond data
205: ok 8313 # correct ring bond data
205: ok 8314 # correct ring bond data
205: ok 8315 # correct ring bond data
205: ok 8316 # correct ring bond data
205: ok 8317 # SSSR size matches reference
205: ok 8318 # correct SSSR count
205: ok 8319 # ring membership passed
205: ok 8320 # correct SSSR count
205: ok 8321 # ring membership passed
205: ok 8322 # correct SSSR count
205: ok 8323 # ring membership passed
205: ok 8324 # correct SSSR count
205: ok 8325 # ring membership passed
205: ok 8326 # correct SSSR count
205: ok 8327 # ring membership passed
205: ok 8328 # correct SSSR count
205: ok 8329 # ring membership passed
205: ok 8330 # correct SSSR count
205: ok 8331 # ring membership passed
205: ok 8332 # correct SSSR count
205: ok 8333 # ring membership passed
205: ok 8334 # correct SSSR count
205: ok 8335 # ring membership passed
205: ok 8336 # correct SSSR count
205: ok 8337 # ring membership passed
205: ok 8338 # correct SSSR count
205: ok 8339 # ring membership passed
205: ok 8340 # correct SSSR count
205: ok 8341 # ring membership passed
205: ok 8342 # correct SSSR count
205: ok 8343 # ring membership passed
205: ok 8344 # correct SSSR count
205: ok 8345 # ring membership passed
205: ok 8346 # correct SSSR count
205: ok 8347 # ring membership passed
205: ok 8348 # correct SSSR count
205: ok 8349 # ring membership passed
205: ok 8350 # correct SSSR count
205: ok 8351 # ring membership passed
205: ok 8352 # correct SSSR count
205: ok 8353 # ring membership passed
205: ok 8354 # correct ring bond data
205: ok 8355 # correct ring bond data
205: ok 8356 # correct ring bond data
205: ok 8357 # correct ring bond data
205: ok 8358 # correct ring bond data
205: ok 8359 # correct ring bond data
205: ok 8360 # correct ring bond data
205: ok 8361 # correct ring bond data
205: ok 8362 # correct ring bond data
205: ok 8363 # correct ring bond data
205: ok 8364 # correct ring bond data
205: ok 8365 # correct ring bond data
205: ok 8366 # correct ring bond data
205: ok 8367 # correct ring bond data
205: ok 8368 # correct ring bond data
205: ok 8369 # correct ring bond data
205: ok 8370 # correct ring bond data
205: ok 8371 # correct ring bond data
205: ok 8372 # correct ring bond data
205: ok 8373 # correct ring bond data
205: ok 8374 # correct ring bond data
205: ok 8375 # SSSR size matches reference
205: ok 8376 # correct SSSR count
205: ok 8377 # ring membership passed
205: ok 8378 # correct SSSR count
205: ok 8379 # ring membership passed
205: ok 8380 # correct SSSR count
205: ok 8381 # ring membership passed
205: ok 8382 # correct SSSR count
205: ok 8383 # ring membership passed
205: ok 8384 # correct SSSR count
205: ok 8385 # ring membership passed
205: ok 8386 # correct SSSR count
205: ok 8387 # ring membership passed
205: ok 8388 # correct SSSR count
205: ok 8389 # ring membership passed
205: ok 8390 # correct SSSR count
205: ok 8391 # ring membership passed
205: ok 8392 # correct SSSR count
205: ok 8393 # ring membership passed
205: ok 8394 # correct SSSR count
205: ok 8395 # ring membership passed
205: ok 8396 # correct SSSR count
205: ok 8397 # ring membership passed
205: ok 8398 # correct SSSR count
205: ok 8399 # ring membership passed
205: ok 8400 # correct SSSR count
205: ok 8401 # ring membership passed
205: ok 8402 # correct SSSR count
205: ok 8403 # ring membership passed
205: ok 8404 # correct SSSR count
205: ok 8405 # ring membership passed
205: ok 8406 # correct SSSR count
205: ok 8407 # ring membership passed
205: ok 8408 # correct SSSR count
205: ok 8409 # ring membership passed
205: ok 8410 # correct SSSR count
205: ok 8411 # ring membership passed
205: ok 8412 # correct SSSR count
205: ok 8413 # ring membership passed
205: ok 8414 # correct SSSR count
205: ok 8415 # ring membership passed
205: ok 8416 # correct ring bond data
205: ok 8417 # correct ring bond data
205: ok 8418 # correct ring bond data
205: ok 8419 # correct ring bond data
205: ok 8420 # correct ring bond data
205: ok 8421 # correct ring bond data
205: ok 8422 # correct ring bond data
205: ok 8423 # correct ring bond data
205: ok 8424 # correct ring bond data
205: ok 8425 # correct ring bond data
205: ok 8426 # correct ring bond data
205: ok 8427 # correct ring bond data
205: ok 8428 # correct ring bond data
205: ok 8429 # SSSR size matches reference
205: ok 8430 # correct SSSR count
205: ok 8431 # ring membership passed
205: ok 8432 # correct SSSR count
205: ok 8433 # ring membership passed
205: ok 8434 # correct SSSR count
205: ok 8435 # ring membership passed
205: ok 8436 # correct SSSR count
205: ok 8437 # ring membership passed
205: ok 8438 # correct SSSR count
205: ok 8439 # ring membership passed
205: ok 8440 # correct SSSR count
205: ok 8441 # ring membership passed
205: ok 8442 # correct SSSR count
205: ok 8443 # ring membership passed
205: ok 8444 # correct SSSR count
205: ok 8445 # ring membership passed
205: ok 8446 # correct SSSR count
205: ok 8447 # ring membership passed
205: ok 8448 # correct SSSR count
205: ok 8449 # ring membership passed
205: ok 8450 # correct SSSR count
205: ok 8451 # ring membership passed
205: ok 8452 # correct SSSR count
205: ok 8453 # ring membership passed
205: ok 8454 # correct SSSR count
205: ok 8455 # ring membership passed
205: ok 8456 # correct ring bond data
205: ok 8457 # correct ring bond data
205: ok 8458 # correct ring bond data
205: ok 8459 # correct ring bond data
205: ok 8460 # correct ring bond data
205: ok 8461 # correct ring bond data
205: ok 8462 # correct ring bond data
205: ok 8463 # correct ring bond data
205: ok 8464 # correct ring bond data
205: ok 8465 # correct ring bond data
205: ok 8466 # correct ring bond data
205: ok 8467 # correct ring bond data
205: ok 8468 # correct ring bond data
205: ok 8469 # correct ring bond data
205: ok 8470 # correct ring bond data
205: ok 8471 # correct ring bond data
205: ok 8472 # correct ring bond data
205: ok 8473 # correct ring bond data
205: ok 8474 # correct ring bond data
205: ok 8475 # SSSR size matches reference
205: ok 8476 # correct SSSR count
205: ok 8477 # ring membership passed
205: ok 8478 # correct SSSR count
205: ok 8479 # ring membership passed
205: ok 8480 # correct SSSR count
205: ok 8481 # ring membership passed
205: ok 8482 # correct SSSR count
205: ok 8483 # ring membership passed
205: ok 8484 # correct SSSR count
205: ok 8485 # ring membership passed
205: ok 8486 # correct SSSR count
205: ok 8487 # ring membership passed
205: ok 8488 # correct SSSR count
205: ok 8489 # ring membership passed
205: ok 8490 # correct SSSR count
205: ok 8491 # ring membership passed
205: ok 8492 # correct SSSR count
205: ok 8493 # ring membership passed
205: ok 8494 # correct SSSR count
205: ok 8495 # ring membership passed
205: ok 8496 # correct SSSR count
205: ok 8497 # ring membership passed
205: ok 8498 # correct SSSR count
205: ok 8499 # ring membership passed
205: ok 8500 # correct SSSR count
205: ok 8501 # ring membership passed
205: ok 8502 # correct SSSR count
205: ok 8503 # ring membership passed
205: ok 8504 # correct SSSR count
205: ok 8505 # ring membership passed
205: ok 8506 # correct SSSR count
205: ok 8507 # ring membership passed
205: ok 8508 # correct SSSR count
205: ok 8509 # ring membership passed
205: ok 8510 # correct SSSR count
205: ok 8511 # ring membership passed
205: ok 8512 # correct ring bond data
205: ok 8513 # correct ring bond data
205: ok 8514 # correct ring bond data
205: ok 8515 # correct ring bond data
205: ok 8516 # correct ring bond data
205: ok 8517 # correct ring bond data
205: ok 8518 # correct ring bond data
205: ok 8519 # correct ring bond data
205: ok 8520 # correct ring bond data
205: ok 8521 # correct ring bond data
205: ok 8522 # correct ring bond data
205: ok 8523 # correct ring bond data
205: ok 8524 # correct ring bond data
205: ok 8525 # correct ring bond data
205: ok 8526 # correct ring bond data
205: ok 8527 # correct ring bond data
205: ok 8528 # SSSR size matches reference
205: ok 8529 # correct SSSR count
205: ok 8530 # ring membership passed
205: ok 8531 # correct SSSR count
205: ok 8532 # ring membership passed
205: ok 8533 # correct SSSR count
205: ok 8534 # ring membership passed
205: ok 8535 # correct SSSR count
205: ok 8536 # ring membership passed
205: ok 8537 # correct SSSR count
205: ok 8538 # ring membership passed
205: ok 8539 # correct SSSR count
205: ok 8540 # ring membership passed
205: ok 8541 # correct SSSR count
205: ok 8542 # ring membership passed
205: ok 8543 # correct SSSR count
205: ok 8544 # ring membership passed
205: ok 8545 # correct SSSR count
205: ok 8546 # ring membership passed
205: ok 8547 # correct SSSR count
205: ok 8548 # ring membership passed
205: ok 8549 # correct SSSR count
205: ok 8550 # ring membership passed
205: ok 8551 # correct SSSR count
205: ok 8552 # ring membership passed
205: ok 8553 # correct SSSR count
205: ok 8554 # ring membership passed
205: ok 8555 # correct SSSR count
205: ok 8556 # ring membership passed
205: ok 8557 # correct SSSR count
205: ok 8558 # ring membership passed
205: ok 8559 # correct ring bond data
205: ok 8560 # correct ring bond data
205: ok 8561 # correct ring bond data
205: ok 8562 # correct ring bond data
205: ok 8563 # correct ring bond data
205: ok 8564 # correct ring bond data
205: ok 8565 # correct ring bond data
205: ok 8566 # correct ring bond data
205: ok 8567 # correct ring bond data
205: ok 8568 # correct ring bond data
205: ok 8569 # correct ring bond data
205: ok 8570 # correct ring bond data
205: ok 8571 # correct ring bond data
205: ok 8572 # correct ring bond data
205: ok 8573 # correct ring bond data
205: ok 8574 # correct ring bond data
205: ok 8575 # correct ring bond data
205: ok 8576 # correct ring bond data
205: ok 8577 # correct ring bond data
205: ok 8578 # SSSR size matches reference
205: ok 8579 # correct SSSR count
205: ok 8580 # ring membership passed
205: ok 8581 # correct SSSR count
205: ok 8582 # ring membership passed
205: ok 8583 # correct SSSR count
205: ok 8584 # ring membership passed
205: ok 8585 # correct SSSR count
205: ok 8586 # ring membership passed
205: ok 8587 # correct SSSR count
205: ok 8588 # ring membership passed
205: ok 8589 # correct SSSR count
205: ok 8590 # ring membership passed
205: ok 8591 # correct SSSR count
205: ok 8592 # ring membership passed
205: ok 8593 # correct SSSR count
205: ok 8594 # ring membership passed
205: ok 8595 # correct SSSR count
205: ok 8596 # ring membership passed
205: ok 8597 # correct SSSR count
205: ok 8598 # ring membership passed
205: ok 8599 # correct SSSR count
205: ok 8600 # ring membership passed
205: ok 8601 # correct SSSR count
205: ok 8602 # ring membership passed
205: ok 8603 # correct SSSR count
205: ok 8604 # ring membership passed
205: ok 8605 # correct SSSR count
205: ok 8606 # ring membership passed
205: ok 8607 # correct SSSR count
205: ok 8608 # ring membership passed
205: ok 8609 # correct SSSR count
205: ok 8610 # ring membership passed
205: ok 8611 # correct SSSR count
205: ok 8612 # ring membership passed
205: ok 8613 # correct SSSR count
205: ok 8614 # ring membership passed
205: ok 8615 # correct ring bond data
205: ok 8616 # correct ring bond data
205: ok 8617 # correct ring bond data
205: ok 8618 # correct ring bond data
205: ok 8619 # correct ring bond data
205: ok 8620 # correct ring bond data
205: ok 8621 # correct ring bond data
205: ok 8622 # correct ring bond data
205: ok 8623 # correct ring bond data
205: ok 8624 # correct ring bond data
205: ok 8625 # correct ring bond data
205: ok 8626 # correct ring bond data
205: ok 8627 # correct ring bond data
205: ok 8628 # correct ring bond data
205: ok 8629 # correct ring bond data
205: ok 8630 # correct ring bond data
205: ok 8631 # correct ring bond data
205: ok 8632 # correct ring bond data
205: ok 8633 # correct ring bond data
205: ok 8634 # correct ring bond data
205: ok 8635 # correct ring bond data
205: ok 8636 # correct ring bond data
205: ok 8637 # correct ring bond data
205: ok 8638 # correct ring bond data
205: ok 8639 # correct ring bond data
205: ok 8640 # correct ring bond data
205: ok 8641 # SSSR size matches reference
205: ok 8642 # correct SSSR count
205: ok 8643 # ring membership passed
205: ok 8644 # correct SSSR count
205: ok 8645 # ring membership passed
205: ok 8646 # correct SSSR count
205: ok 8647 # ring membership passed
205: ok 8648 # correct SSSR count
205: ok 8649 # ring membership passed
205: ok 8650 # correct SSSR count
205: ok 8651 # ring membership passed
205: ok 8652 # correct SSSR count
205: ok 8653 # ring membership passed
205: ok 8654 # correct SSSR count
205: ok 8655 # ring membership passed
205: ok 8656 # correct SSSR count
205: ok 8657 # ring membership passed
205: ok 8658 # correct SSSR count
205: ok 8659 # ring membership passed
205: ok 8660 # correct SSSR count
205: ok 8661 # ring membership passed
205: ok 8662 # correct SSSR count
205: ok 8663 # ring membership passed
205: ok 8664 # correct SSSR count
205: ok 8665 # ring membership passed
205: ok 8666 # correct SSSR count
205: ok 8667 # ring membership passed
205: ok 8668 # correct SSSR count
205: ok 8669 # ring membership passed
205: ok 8670 # correct SSSR count
205: ok 8671 # ring membership passed
205: ok 8672 # correct SSSR count
205: ok 8673 # ring membership passed
205: ok 8674 # correct SSSR count
205: ok 8675 # ring membership passed
205: ok 8676 # correct SSSR count
205: ok 8677 # ring membership passed
205: ok 8678 # correct SSSR count
205: ok 8679 # ring membership passed
205: ok 8680 # correct SSSR count
205: ok 8681 # ring membership passed
205: ok 8682 # correct SSSR count
205: ok 8683 # ring membership passed
205: ok 8684 # correct SSSR count
205: ok 8685 # ring membership passed
205: ok 8686 # correct SSSR count
205: ok 8687 # ring membership passed
205: ok 8688 # correct SSSR count
205: ok 8689 # ring membership passed
205: ok 8690 # correct ring bond data
205: ok 8691 # correct ring bond data
205: ok 8692 # correct ring bond data
205: ok 8693 # correct ring bond data
205: ok 8694 # correct ring bond data
205: ok 8695 # correct ring bond data
205: ok 8696 # correct ring bond data
205: ok 8697 # correct ring bond data
205: ok 8698 # correct ring bond data
205: ok 8699 # correct ring bond data
205: ok 8700 # correct ring bond data
205: ok 8701 # correct ring bond data
205: ok 8702 # correct ring bond data
205: ok 8703 # correct ring bond data
205: ok 8704 # correct ring bond data
205: ok 8705 # correct ring bond data
205: ok 8706 # correct ring bond data
205: ok 8707 # correct ring bond data
205: ok 8708 # correct ring bond data
205: ok 8709 # correct ring bond data
205: ok 8710 # correct ring bond data
205: ok 8711 # correct ring bond data
205: ok 8712 # correct ring bond data
205: ok 8713 # correct ring bond data
205: ok 8714 # correct ring bond data
205: ok 8715 # correct ring bond data
205: ok 8716 # correct ring bond data
205: ok 8717 # correct ring bond data
205: ok 8718 # correct ring bond data
205: ok 8719 # correct ring bond data
205: ok 8720 # correct ring bond data
205: ok 8721 # correct ring bond data
205: ok 8722 # correct ring bond data
205: ok 8723 # correct ring bond data
205: ok 8724 # SSSR size matches reference
205: ok 8725 # correct SSSR count
205: ok 8726 # ring membership passed
205: ok 8727 # correct SSSR count
205: ok 8728 # ring membership passed
205: ok 8729 # correct SSSR count
205: ok 8730 # ring membership passed
205: ok 8731 # correct SSSR count
205: ok 8732 # ring membership passed
205: ok 8733 # correct SSSR count
205: ok 8734 # ring membership passed
205: ok 8735 # correct SSSR count
205: ok 8736 # ring membership passed
205: ok 8737 # correct SSSR count
205: ok 8738 # ring membership passed
205: ok 8739 # correct SSSR count
205: ok 8740 # ring membership passed
205: ok 8741 # correct SSSR count
205: ok 8742 # ring membership passed
205: ok 8743 # correct SSSR count
205: ok 8744 # ring membership passed
205: ok 8745 # correct SSSR count
205: ok 8746 # ring membership passed
205: ok 8747 # correct SSSR count
205: ok 8748 # ring membership passed
205: ok 8749 # correct SSSR count
205: ok 8750 # ring membership passed
205: ok 8751 # correct SSSR count
205: ok 8752 # ring membership passed
205: ok 8753 # correct SSSR count
205: ok 8754 # ring membership passed
205: ok 8755 # correct SSSR count
205: ok 8756 # ring membership passed
205: ok 8757 # correct SSSR count
205: ok 8758 # ring membership passed
205: ok 8759 # correct SSSR count
205: ok 8760 # ring membership passed
205: ok 8761 # correct SSSR count
205: ok 8762 # ring membership passed
205: ok 8763 # correct SSSR count
205: ok 8764 # ring membership passed
205: ok 8765 # correct SSSR count
205: ok 8766 # ring membership passed
205: ok 8767 # correct SSSR count
205: ok 8768 # ring membership passed
205: ok 8769 # correct SSSR count
205: ok 8770 # ring membership passed
205: ok 8771 # correct SSSR count
205: ok 8772 # ring membership passed
205: ok 8773 # correct SSSR count
205: ok 8774 # ring membership passed
205: ok 8775 # correct SSSR count
205: ok 8776 # ring membership passed
205: ok 8777 # correct SSSR count
205: ok 8778 # ring membership passed
205: ok 8779 # correct SSSR count
205: ok 8780 # ring membership passed
205: ok 8781 # correct SSSR count
205: ok 8782 # ring membership passed
205: ok 8783 # correct SSSR count
205: ok 8784 # ring membership passed
205: ok 8785 # correct SSSR count
205: ok 8786 # ring membership passed
205: ok 8787 # correct SSSR count
205: ok 8788 # ring membership passed
205: ok 8789 # correct ring bond data
205: ok 8790 # correct ring bond data
205: ok 8791 # correct ring bond data
205: ok 8792 # correct ring bond data
205: ok 8793 # correct ring bond data
205: ok 8794 # correct ring bond data
205: ok 8795 # correct ring bond data
205: ok 8796 # correct ring bond data
205: ok 8797 # correct ring bond data
205: ok 8798 # correct ring bond data
205: ok 8799 # correct ring bond data
205: ok 8800 # correct ring bond data
205: ok 8801 # correct ring bond data
205: ok 8802 # correct ring bond data
205: ok 8803 # correct ring bond data
205: ok 8804 # correct ring bond data
205: ok 8805 # correct ring bond data
205: ok 8806 # correct ring bond data
205: ok 8807 # correct ring bond data
205: ok 8808 # correct ring bond data
205: ok 8809 # correct ring bond data
205: ok 8810 # correct ring bond data
205: ok 8811 # correct ring bond data
205: ok 8812 # correct ring bond data
205: ok 8813 # correct ring bond data
205: ok 8814 # correct ring bond data
205: ok 8815 # correct ring bond data
205: ok 8816 # correct ring bond data
205: ok 8817 # correct ring bond data
205: ok 8818 # correct ring bond data
205: ok 8819 # correct ring bond data
205: ok 8820 # SSSR size matches reference
205: ok 8821 # correct SSSR count
205: ok 8822 # ring membership passed
205: ok 8823 # correct SSSR count
205: ok 8824 # ring membership passed
205: ok 8825 # correct SSSR count
205: ok 8826 # ring membership passed
205: ok 8827 # correct SSSR count
205: ok 8828 # ring membership passed
205: ok 8829 # correct SSSR count
205: ok 8830 # ring membership passed
205: ok 8831 # correct SSSR count
205: ok 8832 # ring membership passed
205: ok 8833 # correct SSSR count
205: ok 8834 # ring membership passed
205: ok 8835 # correct SSSR count
205: ok 8836 # ring membership passed
205: ok 8837 # correct SSSR count
205: ok 8838 # ring membership passed
205: ok 8839 # correct SSSR count
205: ok 8840 # ring membership passed
205: ok 8841 # correct SSSR count
205: ok 8842 # ring membership passed
205: ok 8843 # correct SSSR count
205: ok 8844 # ring membership passed
205: ok 8845 # correct SSSR count
205: ok 8846 # ring membership passed
205: ok 8847 # correct SSSR count
205: ok 8848 # ring membership passed
205: ok 8849 # correct SSSR count
205: ok 8850 # ring membership passed
205: ok 8851 # correct SSSR count
205: ok 8852 # ring membership passed
205: ok 8853 # correct SSSR count
205: ok 8854 # ring membership passed
205: ok 8855 # correct SSSR count
205: ok 8856 # ring membership passed
205: ok 8857 # correct SSSR count
205: ok 8858 # ring membership passed
205: ok 8859 # correct SSSR count
205: ok 8860 # ring membership passed
205: ok 8861 # correct SSSR count
205: ok 8862 # ring membership passed
205: ok 8863 # correct SSSR count
205: ok 8864 # ring membership passed
205: ok 8865 # correct SSSR count
205: ok 8866 # ring membership passed
205: ok 8867 # correct SSSR count
205: ok 8868 # ring membership passed
205: ok 8869 # correct SSSR count
205: ok 8870 # ring membership passed
205: ok 8871 # correct SSSR count
205: ok 8872 # ring membership passed
205: ok 8873 # correct SSSR count
205: ok 8874 # ring membership passed
205: ok 8875 # correct SSSR count
205: ok 8876 # ring membership passed
205: ok 8877 # correct SSSR count
205: ok 8878 # ring membership passed
205: ok 8879 # correct ring bond data
205: ok 8880 # correct ring bond data
205: ok 8881 # correct ring bond data
205: ok 8882 # correct ring bond data
205: ok 8883 # correct ring bond data
205: ok 8884 # correct ring bond data
205: ok 8885 # correct ring bond data
205: ok 8886 # correct ring bond data
205: ok 8887 # correct ring bond data
205: ok 8888 # SSSR size matches reference
205: ok 8889 # correct SSSR count
205: ok 8890 # ring membership passed
205: ok 8891 # correct SSSR count
205: ok 8892 # ring membership passed
205: ok 8893 # correct SSSR count
205: ok 8894 # ring membership passed
205: ok 8895 # correct SSSR count
205: ok 8896 # ring membership passed
205: ok 8897 # correct SSSR count
205: ok 8898 # ring membership passed
205: ok 8899 # correct SSSR count
205: ok 8900 # ring membership passed
205: ok 8901 # correct SSSR count
205: ok 8902 # ring membership passed
205: ok 8903 # correct SSSR count
205: ok 8904 # ring membership passed
205: ok 8905 # correct SSSR count
205: ok 8906 # ring membership passed
205: ok 8907 # correct ring bond data
205: ok 8908 # correct ring bond data
205: ok 8909 # correct ring bond data
205: ok 8910 # correct ring bond data
205: ok 8911 # correct ring bond data
205: ok 8912 # correct ring bond data
205: ok 8913 # correct ring bond data
205: ok 8914 # correct ring bond data
205: ok 8915 # correct ring bond data
205: ok 8916 # correct ring bond data
205: ok 8917 # correct ring bond data
205: ok 8918 # correct ring bond data
205: ok 8919 # correct ring bond data
205: ok 8920 # correct ring bond data
205: ok 8921 # correct ring bond data
205: ok 8922 # correct ring bond data
205: ok 8923 # correct ring bond data
205: ok 8924 # correct ring bond data
205: ok 8925 # SSSR size matches reference
205: ok 8926 # correct SSSR count
205: ok 8927 # ring membership passed
205: ok 8928 # correct SSSR count
205: ok 8929 # ring membership passed
205: ok 8930 # correct SSSR count
205: ok 8931 # ring membership passed
205: ok 8932 # correct SSSR count
205: ok 8933 # ring membership passed
205: ok 8934 # correct SSSR count
205: ok 8935 # ring membership passed
205: ok 8936 # correct SSSR count
205: ok 8937 # ring membership passed
205: ok 8938 # correct SSSR count
205: ok 8939 # ring membership passed
205: ok 8940 # correct SSSR count
205: ok 8941 # ring membership passed
205: ok 8942 # correct SSSR count
205: ok 8943 # ring membership passed
205: ok 8944 # correct SSSR count
205: ok 8945 # ring membership passed
205: ok 8946 # correct SSSR count
205: ok 8947 # ring membership passed
205: ok 8948 # correct SSSR count
205: ok 8949 # ring membership passed
205: ok 8950 # correct SSSR count
205: ok 8951 # ring membership passed
205: ok 8952 # correct SSSR count
205: ok 8953 # ring membership passed
205: ok 8954 # correct SSSR count
205: ok 8955 # ring membership passed
205: ok 8956 # correct SSSR count
205: ok 8957 # ring membership passed
205: ok 8958 # correct SSSR count
205: ok 8959 # ring membership passed
205: ok 8960 # correct ring bond data
205: ok 8961 # correct ring bond data
205: ok 8962 # correct ring bond data
205: ok 8963 # correct ring bond data
205: ok 8964 # correct ring bond data
205: ok 8965 # correct ring bond data
205: ok 8966 # correct ring bond data
205: ok 8967 # correct ring bond data
205: ok 8968 # correct ring bond data
205: ok 8969 # correct ring bond data
205: ok 8970 # correct ring bond data
205: ok 8971 # correct ring bond data
205: ok 8972 # correct ring bond data
205: ok 8973 # correct ring bond data
205: ok 8974 # SSSR size matches reference
205: ok 8975 # correct SSSR count
205: ok 8976 # ring membership passed
205: ok 8977 # correct SSSR count
205: ok 8978 # ring membership passed
205: ok 8979 # correct SSSR count
205: ok 8980 # ring membership passed
205: ok 8981 # correct SSSR count
205: ok 8982 # ring membership passed
205: ok 8983 # correct SSSR count
205: ok 8984 # ring membership passed
205: ok 8985 # correct SSSR count
205: ok 8986 # ring membership passed
205: ok 8987 # correct SSSR count
205: ok 8988 # ring membership passed
205: ok 8989 # correct SSSR count
205: ok 8990 # ring membership passed
205: ok 8991 # correct SSSR count
205: ok 8992 # ring membership passed
205: ok 8993 # correct SSSR count
205: ok 8994 # ring membership passed
205: ok 8995 # correct SSSR count
205: ok 8996 # ring membership passed
205: ok 8997 # correct SSSR count
205: ok 8998 # ring membership passed
205: ok 8999 # correct SSSR count
205: ok 9000 # ring membership passed
205: ok 9001 # correct ring bond data
205: ok 9002 # correct ring bond data
205: ok 9003 # correct ring bond data
205: ok 9004 # correct ring bond data
205: ok 9005 # correct ring bond data
205: ok 9006 # correct ring bond data
205: ok 9007 # correct ring bond data
205: ok 9008 # correct ring bond data
205: ok 9009 # correct ring bond data
205: ok 9010 # correct ring bond data
205: ok 9011 # correct ring bond data
205: ok 9012 # correct ring bond data
205: ok 9013 # correct ring bond data
205: ok 9014 # correct ring bond data
205: ok 9015 # SSSR size matches reference
205: ok 9016 # correct SSSR count
205: ok 9017 # ring membership passed
205: ok 9018 # correct SSSR count
205: ok 9019 # ring membership passed
205: ok 9020 # correct SSSR count
205: ok 9021 # ring membership passed
205: ok 9022 # correct SSSR count
205: ok 9023 # ring membership passed
205: ok 9024 # correct SSSR count
205: ok 9025 # ring membership passed
205: ok 9026 # correct SSSR count
205: ok 9027 # ring membership passed
205: ok 9028 # correct SSSR count
205: ok 9029 # ring membership passed
205: ok 9030 # correct SSSR count
205: ok 9031 # ring membership passed
205: ok 9032 # correct SSSR count
205: ok 9033 # ring membership passed
205: ok 9034 # correct SSSR count
205: ok 9035 # ring membership passed
205: ok 9036 # correct SSSR count
205: ok 9037 # ring membership passed
205: ok 9038 # correct SSSR count
205: ok 9039 # ring membership passed
205: ok 9040 # correct SSSR count
205: ok 9041 # ring membership passed
205: ok 9042 # correct SSSR count
205: ok 9043 # ring membership passed
205: ok 9044 # correct ring bond data
205: ok 9045 # correct ring bond data
205: ok 9046 # correct ring bond data
205: ok 9047 # correct ring bond data
205: ok 9048 # correct ring bond data
205: ok 9049 # correct ring bond data
205: ok 9050 # correct ring bond data
205: ok 9051 # correct ring bond data
205: ok 9052 # correct ring bond data
205: ok 9053 # correct ring bond data
205: ok 9054 # correct ring bond data
205: ok 9055 # SSSR size matches reference
205: ok 9056 # correct SSSR count
205: ok 9057 # ring membership passed
205: ok 9058 # correct SSSR count
205: ok 9059 # ring membership passed
205: ok 9060 # correct SSSR count
205: ok 9061 # ring membership passed
205: ok 9062 # correct SSSR count
205: ok 9063 # ring membership passed
205: ok 9064 # correct SSSR count
205: ok 9065 # ring membership passed
205: ok 9066 # correct SSSR count
205: ok 9067 # ring membership passed
205: ok 9068 # correct SSSR count
205: ok 9069 # ring membership passed
205: ok 9070 # correct SSSR count
205: ok 9071 # ring membership passed
205: ok 9072 # correct SSSR count
205: ok 9073 # ring membership passed
205: ok 9074 # correct SSSR count
205: ok 9075 # ring membership passed
205: ok 9076 # correct SSSR count
205: ok 9077 # ring membership passed
205: ok 9078 # correct SSSR count
205: ok 9079 # ring membership passed
205: ok 9080 # correct ring bond data
205: ok 9081 # correct ring bond data
205: ok 9082 # correct ring bond data
205: ok 9083 # correct ring bond data
205: ok 9084 # correct ring bond data
205: ok 9085 # correct ring bond data
205: ok 9086 # correct ring bond data
205: ok 9087 # correct ring bond data
205: ok 9088 # correct ring bond data
205: ok 9089 # correct ring bond data
205: ok 9090 # correct ring bond data
205: ok 9091 # correct ring bond data
205: ok 9092 # correct ring bond data
205: ok 9093 # correct ring bond data
205: ok 9094 # correct ring bond data
205: ok 9095 # correct ring bond data
205: ok 9096 # correct ring bond data
205: ok 9097 # correct ring bond data
205: ok 9098 # correct ring bond data
205: ok 9099 # correct ring bond data
205: ok 9100 # correct ring bond data
205: ok 9101 # correct ring bond data
205: ok 9102 # correct ring bond data
205: ok 9103 # correct ring bond data
205: ok 9104 # correct ring bond data
205: ok 9105 # correct ring bond data
205: ok 9106 # correct ring bond data
205: ok 9107 # correct ring bond data
205: ok 9108 # correct ring bond data
205: ok 9109 # SSSR size matches reference
205: ok 9110 # correct SSSR count
205: ok 9111 # ring membership passed
205: ok 9112 # correct SSSR count
205: ok 9113 # ring membership passed
205: ok 9114 # correct SSSR count
205: ok 9115 # ring membership passed
205: ok 9116 # correct SSSR count
205: ok 9117 # ring membership passed
205: ok 9118 # correct SSSR count
205: ok 9119 # ring membership passed
205: ok 9120 # correct SSSR count
205: ok 9121 # ring membership passed
205: ok 9122 # correct SSSR count
205: ok 9123 # ring membership passed
205: ok 9124 # correct SSSR count
205: ok 9125 # ring membership passed
205: ok 9126 # correct SSSR count
205: ok 9127 # ring membership passed
205: ok 9128 # correct SSSR count
205: ok 9129 # ring membership passed
205: ok 9130 # correct SSSR count
205: ok 9131 # ring membership passed
205: ok 9132 # correct SSSR count
205: ok 9133 # ring membership passed
205: ok 9134 # correct SSSR count
205: ok 9135 # ring membership passed
205: ok 9136 # correct SSSR count
205: ok 9137 # ring membership passed
205: ok 9138 # correct SSSR count
205: ok 9139 # ring membership passed
205: ok 9140 # correct SSSR count
205: ok 9141 # ring membership passed
205: ok 9142 # correct SSSR count
205: ok 9143 # ring membership passed
205: ok 9144 # correct SSSR count
205: ok 9145 # ring membership passed
205: ok 9146 # correct SSSR count
205: ok 9147 # ring membership passed
205: ok 9148 # correct SSSR count
205: ok 9149 # ring membership passed
205: ok 9150 # correct SSSR count
205: ok 9151 # ring membership passed
205: ok 9152 # correct SSSR count
205: ok 9153 # ring membership passed
205: ok 9154 # correct SSSR count
205: ok 9155 # ring membership passed
205: ok 9156 # correct SSSR count
205: ok 9157 # ring membership passed
205: ok 9158 # correct SSSR count
205: ok 9159 # ring membership passed
205: ok 9160 # correct SSSR count
205: ok 9161 # ring membership passed
205: ok 9162 # correct SSSR count
205: ok 9163 # ring membership passed
205: ok 9164 # correct SSSR count
205: ok 9165 # ring membership passed
205: ok 9166 # correct ring bond data
205: ok 9167 # correct ring bond data
205: ok 9168 # correct ring bond data
205: ok 9169 # correct ring bond data
205: ok 9170 # correct ring bond data
205: ok 9171 # correct ring bond data
205: ok 9172 # correct ring bond data
205: ok 9173 # correct ring bond data
205: ok 9174 # correct ring bond data
205: ok 9175 # correct ring bond data
205: ok 9176 # correct ring bond data
205: ok 9177 # correct ring bond data
205: ok 9178 # correct ring bond data
205: ok 9179 # correct ring bond data
205: ok 9180 # correct ring bond data
205: ok 9181 # correct ring bond data
205: ok 9182 # correct ring bond data
205: ok 9183 # correct ring bond data
205: ok 9184 # correct ring bond data
205: ok 9185 # correct ring bond data
205: ok 9186 # correct ring bond data
205: ok 9187 # correct ring bond data
205: ok 9188 # correct ring bond data
205: ok 9189 # correct ring bond data
205: ok 9190 # correct ring bond data
205: ok 9191 # correct ring bond data
205: ok 9192 # correct ring bond data
205: ok 9193 # correct ring bond data
205: ok 9194 # correct ring bond data
205: ok 9195 # correct ring bond data
205: ok 9196 # correct ring bond data
205: ok 9197 # SSSR size matches reference
205: ok 9198 # correct SSSR count
205: ok 9199 # ring membership passed
205: ok 9200 # correct SSSR count
205: ok 9201 # ring membership passed
205: ok 9202 # correct SSSR count
205: ok 9203 # ring membership passed
205: ok 9204 # correct SSSR count
205: ok 9205 # ring membership passed
205: ok 9206 # correct SSSR count
205: ok 9207 # ring membership passed
205: ok 9208 # correct SSSR count
205: ok 9209 # ring membership passed
205: ok 9210 # correct SSSR count
205: ok 9211 # ring membership passed
205: ok 9212 # correct SSSR count
205: ok 9213 # ring membership passed
205: ok 9214 # correct SSSR count
205: ok 9215 # ring membership passed
205: ok 9216 # correct SSSR count
205: ok 9217 # ring membership passed
205: ok 9218 # correct SSSR count
205: ok 9219 # ring membership passed
205: ok 9220 # correct SSSR count
205: ok 9221 # ring membership passed
205: ok 9222 # correct SSSR count
205: ok 9223 # ring membership passed
205: ok 9224 # correct SSSR count
205: ok 9225 # ring membership passed
205: ok 9226 # correct SSSR count
205: ok 9227 # ring membership passed
205: ok 9228 # correct SSSR count
205: ok 9229 # ring membership passed
205: ok 9230 # correct SSSR count
205: ok 9231 # ring membership passed
205: ok 9232 # correct SSSR count
205: ok 9233 # ring membership passed
205: ok 9234 # correct SSSR count
205: ok 9235 # ring membership passed
205: ok 9236 # correct SSSR count
205: ok 9237 # ring membership passed
205: ok 9238 # correct SSSR count
205: ok 9239 # ring membership passed
205: ok 9240 # correct SSSR count
205: ok 9241 # ring membership passed
205: ok 9242 # correct SSSR count
205: ok 9243 # ring membership passed
205: ok 9244 # correct SSSR count
205: ok 9245 # ring membership passed
205: ok 9246 # correct SSSR count
205: ok 9247 # ring membership passed
205: ok 9248 # correct SSSR count
205: ok 9249 # ring membership passed
205: ok 9250 # correct SSSR count
205: ok 9251 # ring membership passed
205: ok 9252 # correct SSSR count
205: ok 9253 # ring membership passed
205: ok 9254 # correct ring bond data
205: ok 9255 # correct ring bond data
205: ok 9256 # correct ring bond data
205: ok 9257 # correct ring bond data
205: ok 9258 # correct ring bond data
205: ok 9259 # correct ring bond data
205: ok 9260 # correct ring bond data
205: ok 9261 # correct ring bond data
205: ok 9262 # correct ring bond data
205: ok 9263 # correct ring bond data
205: ok 9264 # correct ring bond data
205: ok 9265 # correct ring bond data
205: ok 9266 # correct ring bond data
205: ok 9267 # correct ring bond data
205: ok 9268 # correct ring bond data
205: ok 9269 # correct ring bond data
205: ok 9270 # correct ring bond data
205: ok 9271 # correct ring bond data
205: ok 9272 # correct ring bond data
205: ok 9273 # SSSR size matches reference
205: ok 9274 # correct SSSR count
205: ok 9275 # ring membership passed
205: ok 9276 # correct SSSR count
205: ok 9277 # ring membership passed
205: ok 9278 # correct SSSR count
205: ok 9279 # ring membership passed
205: ok 9280 # correct SSSR count
205: ok 9281 # ring membership passed
205: ok 9282 # correct SSSR count
205: ok 9283 # ring membership passed
205: ok 9284 # correct SSSR count
205: ok 9285 # ring membership passed
205: ok 9286 # correct SSSR count
205: ok 9287 # ring membership passed
205: ok 9288 # correct SSSR count
205: ok 9289 # ring membership passed
205: ok 9290 # correct SSSR count
205: ok 9291 # ring membership passed
205: ok 9292 # correct SSSR count
205: ok 9293 # ring membership passed
205: ok 9294 # correct SSSR count
205: ok 9295 # ring membership passed
205: ok 9296 # correct SSSR count
205: ok 9297 # ring membership passed
205: ok 9298 # correct SSSR count
205: ok 9299 # ring membership passed
205: ok 9300 # correct SSSR count
205: ok 9301 # ring membership passed
205: ok 9302 # correct SSSR count
205: ok 9303 # ring membership passed
205: ok 9304 # correct SSSR count
205: ok 9305 # ring membership passed
205: ok 9306 # correct SSSR count
205: ok 9307 # ring membership passed
205: ok 9308 # correct SSSR count
205: ok 9309 # ring membership passed
205: ok 9310 # correct SSSR count
205: ok 9311 # ring membership passed
205: ok 9312 # correct ring bond data
205: ok 9313 # correct ring bond data
205: ok 9314 # correct ring bond data
205: ok 9315 # correct ring bond data
205: ok 9316 # correct ring bond data
205: ok 9317 # correct ring bond data
205: ok 9318 # correct ring bond data
205: ok 9319 # correct ring bond data
205: ok 9320 # correct ring bond data
205: ok 9321 # correct ring bond data
205: ok 9322 # correct ring bond data
205: ok 9323 # correct ring bond data
205: ok 9324 # correct ring bond data
205: ok 9325 # correct ring bond data
205: ok 9326 # correct ring bond data
205: ok 9327 # correct ring bond data
205: ok 9328 # correct ring bond data
205: ok 9329 # correct ring bond data
205: ok 9330 # correct ring bond data
205: ok 9331 # correct ring bond data
205: ok 9332 # correct ring bond data
205: ok 9333 # correct ring bond data
205: ok 9334 # correct ring bond data
205: ok 9335 # correct ring bond data
205: ok 9336 # correct ring bond data
205: ok 9337 # SSSR size matches reference
205: ok 9338 # correct SSSR count
205: ok 9339 # ring membership passed
205: ok 9340 # correct SSSR count
205: ok 9341 # ring membership passed
205: ok 9342 # correct SSSR count
205: ok 9343 # ring membership passed
205: ok 9344 # correct SSSR count
205: ok 9345 # ring membership passed
205: ok 9346 # correct SSSR count
205: ok 9347 # ring membership passed
205: ok 9348 # correct SSSR count
205: ok 9349 # ring membership passed
205: ok 9350 # correct SSSR count
205: ok 9351 # ring membership passed
205: ok 9352 # correct SSSR count
205: ok 9353 # ring membership passed
205: ok 9354 # correct SSSR count
205: ok 9355 # ring membership passed
205: ok 9356 # correct SSSR count
205: ok 9357 # ring membership passed
205: ok 9358 # correct SSSR count
205: ok 9359 # ring membership passed
205: ok 9360 # correct SSSR count
205: ok 9361 # ring membership passed
205: ok 9362 # correct SSSR count
205: ok 9363 # ring membership passed
205: ok 9364 # correct SSSR count
205: ok 9365 # ring membership passed
205: ok 9366 # correct SSSR count
205: ok 9367 # ring membership passed
205: ok 9368 # correct SSSR count
205: ok 9369 # ring membership passed
205: ok 9370 # correct SSSR count
205: ok 9371 # ring membership passed
205: ok 9372 # correct SSSR count
205: ok 9373 # ring membership passed
205: ok 9374 # correct SSSR count
205: ok 9375 # ring membership passed
205: ok 9376 # correct SSSR count
205: ok 9377 # ring membership passed
205: ok 9378 # correct SSSR count
205: ok 9379 # ring membership passed
205: ok 9380 # correct SSSR count
205: ok 9381 # ring membership passed
205: ok 9382 # correct ring bond data
205: ok 9383 # correct ring bond data
205: ok 9384 # correct ring bond data
205: ok 9385 # correct ring bond data
205: ok 9386 # correct ring bond data
205: ok 9387 # correct ring bond data
205: ok 9388 # correct ring bond data
205: ok 9389 # correct ring bond data
205: ok 9390 # correct ring bond data
205: ok 9391 # correct ring bond data
205: ok 9392 # correct ring bond data
205: ok 9393 # correct ring bond data
205: ok 9394 # correct ring bond data
205: ok 9395 # correct ring bond data
205: ok 9396 # correct ring bond data
205: ok 9397 # correct ring bond data
205: ok 9398 # correct ring bond data
205: ok 9399 # correct ring bond data
205: ok 9400 # SSSR size matches reference
205: ok 9401 # correct SSSR count
205: ok 9402 # ring membership passed
205: ok 9403 # correct SSSR count
205: ok 9404 # ring membership passed
205: ok 9405 # correct SSSR count
205: ok 9406 # ring membership passed
205: ok 9407 # correct SSSR count
205: ok 9408 # ring membership passed
205: ok 9409 # correct SSSR count
205: ok 9410 # ring membership passed
205: ok 9411 # correct SSSR count
205: ok 9412 # ring membership passed
205: ok 9413 # correct SSSR count
205: ok 9414 # ring membership passed
205: ok 9415 # correct SSSR count
205: ok 9416 # ring membership passed
205: ok 9417 # correct SSSR count
205: ok 9418 # ring membership passed
205: ok 9419 # correct SSSR count
205: ok 9420 # ring membership passed
205: ok 9421 # correct SSSR count
205: ok 9422 # ring membership passed
205: ok 9423 # correct SSSR count
205: ok 9424 # ring membership passed
205: ok 9425 # correct SSSR count
205: ok 9426 # ring membership passed
205: ok 9427 # correct SSSR count
205: ok 9428 # ring membership passed
205: ok 9429 # correct SSSR count
205: ok 9430 # ring membership passed
205: ok 9431 # correct SSSR count
205: ok 9432 # ring membership passed
205: ok 9433 # correct SSSR count
205: ok 9434 # ring membership passed
205: ok 9435 # correct ring bond data
205: ok 9436 # correct ring bond data
205: ok 9437 # correct ring bond data
205: ok 9438 # correct ring bond data
205: ok 9439 # correct ring bond data
205: ok 9440 # correct ring bond data
205: ok 9441 # correct ring bond data
205: ok 9442 # correct ring bond data
205: ok 9443 # correct ring bond data
205: ok 9444 # correct ring bond data
205: ok 9445 # correct ring bond data
205: ok 9446 # correct ring bond data
205: ok 9447 # correct ring bond data
205: ok 9448 # correct ring bond data
205: ok 9449 # correct ring bond data
205: ok 9450 # correct ring bond data
205: ok 9451 # correct ring bond data
205: ok 9452 # correct ring bond data
205: ok 9453 # correct ring bond data
205: ok 9454 # correct ring bond data
205: ok 9455 # correct ring bond data
205: ok 9456 # correct ring bond data
205: ok 9457 # correct ring bond data
205: ok 9458 # correct ring bond data
205: ok 9459 # correct ring bond data
205: ok 9460 # correct ring bond data
205: ok 9461 # correct ring bond data
205: ok 9462 # SSSR size matches reference
205: ok 9463 # correct SSSR count
205: ok 9464 # ring membership passed
205: ok 9465 # correct SSSR count
205: ok 9466 # ring membership passed
205: ok 9467 # correct SSSR count
205: ok 9468 # ring membership passed
205: ok 9469 # correct SSSR count
205: ok 9470 # ring membership passed
205: ok 9471 # correct SSSR count
205: ok 9472 # ring membership passed
205: ok 9473 # correct SSSR count
205: ok 9474 # ring membership passed
205: ok 9475 # correct SSSR count
205: ok 9476 # ring membership passed
205: ok 9477 # correct SSSR count
205: ok 9478 # ring membership passed
205: ok 9479 # correct SSSR count
205: ok 9480 # ring membership passed
205: ok 9481 # correct SSSR count
205: ok 9482 # ring membership passed
205: ok 9483 # correct SSSR count
205: ok 9484 # ring membership passed
205: ok 9485 # correct SSSR count
205: ok 9486 # ring membership passed
205: ok 9487 # correct SSSR count
205: ok 9488 # ring membership passed
205: ok 9489 # correct SSSR count
205: ok 9490 # ring membership passed
205: ok 9491 # correct SSSR count
205: ok 9492 # ring membership passed
205: ok 9493 # correct SSSR count
205: ok 9494 # ring membership passed
205: ok 9495 # correct SSSR count
205: ok 9496 # ring membership passed
205: ok 9497 # correct SSSR count
205: ok 9498 # ring membership passed
205: ok 9499 # correct SSSR count
205: ok 9500 # ring membership passed
205: ok 9501 # correct SSSR count
205: ok 9502 # ring membership passed
205: ok 9503 # correct SSSR count
205: ok 9504 # ring membership passed
205: ok 9505 # correct SSSR count
205: ok 9506 # ring membership passed
205: ok 9507 # correct SSSR count
205: ok 9508 # ring membership passed
205: ok 9509 # correct SSSR count
205: ok 9510 # ring membership passed
205: ok 9511 # correct SSSR count
205: ok 9512 # ring membership passed
205: ok 9513 # correct ring bond data
205: ok 9514 # correct ring bond data
205: ok 9515 # correct ring bond data
205: ok 9516 # correct ring bond data
205: ok 9517 # correct ring bond data
205: ok 9518 # correct ring bond data
205: ok 9519 # correct ring bond data
205: ok 9520 # correct ring bond data
205: ok 9521 # correct ring bond data
205: ok 9522 # correct ring bond data
205: ok 9523 # correct ring bond data
205: ok 9524 # correct ring bond data
205: ok 9525 # correct ring bond data
205: ok 9526 # correct ring bond data
205: ok 9527 # correct ring bond data
205: ok 9528 # correct ring bond data
205: ok 9529 # correct ring bond data
205: ok 9530 # correct ring bond data
205: ok 9531 # correct ring bond data
205: ok 9532 # correct ring bond data
205: ok 9533 # correct ring bond data
205: ok 9534 # correct ring bond data
205: ok 9535 # correct ring bond data
205: ok 9536 # correct ring bond data
205: ok 9537 # SSSR size matches reference
205: ok 9538 # correct SSSR count
205: ok 9539 # ring membership passed
205: ok 9540 # correct SSSR count
205: ok 9541 # ring membership passed
205: ok 9542 # correct SSSR count
205: ok 9543 # ring membership passed
205: ok 9544 # correct SSSR count
205: ok 9545 # ring membership passed
205: ok 9546 # correct SSSR count
205: ok 9547 # ring membership passed
205: ok 9548 # correct SSSR count
205: ok 9549 # ring membership passed
205: ok 9550 # correct SSSR count
205: ok 9551 # ring membership passed
205: ok 9552 # correct SSSR count
205: ok 9553 # ring membership passed
205: ok 9554 # correct SSSR count
205: ok 9555 # ring membership passed
205: ok 9556 # correct SSSR count
205: ok 9557 # ring membership passed
205: ok 9558 # correct SSSR count
205: ok 9559 # ring membership passed
205: ok 9560 # correct SSSR count
205: ok 9561 # ring membership passed
205: ok 9562 # correct SSSR count
205: ok 9563 # ring membership passed
205: ok 9564 # correct SSSR count
205: ok 9565 # ring membership passed
205: ok 9566 # correct SSSR count
205: ok 9567 # ring membership passed
205: ok 9568 # correct SSSR count
205: ok 9569 # ring membership passed
205: ok 9570 # correct SSSR count
205: ok 9571 # ring membership passed
205: ok 9572 # correct SSSR count
205: ok 9573 # ring membership passed
205: ok 9574 # correct SSSR count
205: ok 9575 # ring membership passed
205: ok 9576 # correct SSSR count
205: ok 9577 # ring membership passed
205: ok 9578 # correct SSSR count
205: ok 9579 # ring membership passed
205: ok 9580 # correct SSSR count
205: ok 9581 # ring membership passed
205: ok 9582 # correct SSSR count
205: ok 9583 # ring membership passed
205: ok 9584 # correct ring bond data
205: ok 9585 # correct ring bond data
205: ok 9586 # correct ring bond data
205: ok 9587 # correct ring bond data
205: ok 9588 # correct ring bond data
205: ok 9589 # correct ring bond data
205: ok 9590 # correct ring bond data
205: ok 9591 # correct ring bond data
205: ok 9592 # correct ring bond data
205: ok 9593 # correct ring bond data
205: ok 9594 # correct ring bond data
205: ok 9595 # correct ring bond data
205: ok 9596 # correct ring bond data
205: ok 9597 # correct ring bond data
205: ok 9598 # correct ring bond data
205: ok 9599 # correct ring bond data
205: ok 9600 # correct ring bond data
205: ok 9601 # correct ring bond data
205: ok 9602 # correct ring bond data
205: ok 9603 # correct ring bond data
205: ok 9604 # correct ring bond data
205: ok 9605 # correct ring bond data
205: ok 9606 # correct ring bond data
205: ok 9607 # correct ring bond data
205: ok 9608 # SSSR size matches reference
205: ok 9609 # correct SSSR count
205: ok 9610 # ring membership passed
205: ok 9611 # correct SSSR count
205: ok 9612 # ring membership passed
205: ok 9613 # correct SSSR count
205: ok 9614 # ring membership passed
205: ok 9615 # correct SSSR count
205: ok 9616 # ring membership passed
205: ok 9617 # correct SSSR count
205: ok 9618 # ring membership passed
205: ok 9619 # correct SSSR count
205: ok 9620 # ring membership passed
205: ok 9621 # correct SSSR count
205: ok 9622 # ring membership passed
205: ok 9623 # correct SSSR count
205: ok 9624 # ring membership passed
205: ok 9625 # correct SSSR count
205: ok 9626 # ring membership passed
205: ok 9627 # correct SSSR count
205: ok 9628 # ring membership passed
205: ok 9629 # correct SSSR count
205: ok 9630 # ring membership passed
205: ok 9631 # correct SSSR count
205: ok 9632 # ring membership passed
205: ok 9633 # correct SSSR count
205: ok 9634 # ring membership passed
205: ok 9635 # correct SSSR count
205: ok 9636 # ring membership passed
205: ok 9637 # correct SSSR count
205: ok 9638 # ring membership passed
205: ok 9639 # correct SSSR count
205: ok 9640 # ring membership passed
205: ok 9641 # correct SSSR count
205: ok 9642 # ring membership passed
205: ok 9643 # correct SSSR count
205: ok 9644 # ring membership passed
205: ok 9645 # correct SSSR count
205: ok 9646 # ring membership passed
205: ok 9647 # correct SSSR count
205: ok 9648 # ring membership passed
205: ok 9649 # correct SSSR count
205: ok 9650 # ring membership passed
205: ok 9651 # correct SSSR count
205: ok 9652 # ring membership passed
205: ok 9653 # correct ring bond data
205: ok 9654 # correct ring bond data
205: ok 9655 # correct ring bond data
205: ok 9656 # correct ring bond data
205: ok 9657 # correct ring bond data
205: ok 9658 # correct ring bond data
205: ok 9659 # correct ring bond data
205: ok 9660 # correct ring bond data
205: ok 9661 # correct ring bond data
205: ok 9662 # correct ring bond data
205: ok 9663 # correct ring bond data
205: ok 9664 # correct ring bond data
205: ok 9665 # correct ring bond data
205: ok 9666 # correct ring bond data
205: ok 9667 # correct ring bond data
205: ok 9668 # correct ring bond data
205: ok 9669 # correct ring bond data
205: ok 9670 # correct ring bond data
205: ok 9671 # correct ring bond data
205: ok 9672 # correct ring bond data
205: ok 9673 # correct ring bond data
205: ok 9674 # correct ring bond data
205: ok 9675 # correct ring bond data
205: ok 9676 # correct ring bond data
205: ok 9677 # correct ring bond data
205: ok 9678 # correct ring bond data
205: ok 9679 # correct ring bond data
205: ok 9680 # correct ring bond data
205: ok 9681 # correct ring bond data
205: ok 9682 # SSSR size matches reference
205: ok 9683 # correct SSSR count
205: ok 9684 # ring membership passed
205: ok 9685 # correct SSSR count
205: ok 9686 # ring membership passed
205: ok 9687 # correct SSSR count
205: ok 9688 # ring membership passed
205: ok 9689 # correct SSSR count
205: ok 9690 # ring membership passed
205: ok 9691 # correct SSSR count
205: ok 9692 # ring membership passed
205: ok 9693 # correct SSSR count
205: ok 9694 # ring membership passed
205: ok 9695 # correct SSSR count
205: ok 9696 # ring membership passed
205: ok 9697 # correct SSSR count
205: ok 9698 # ring membership passed
205: ok 9699 # correct SSSR count
205: ok 9700 # ring membership passed
205: ok 9701 # correct SSSR count
205: ok 9702 # ring membership passed
205: ok 9703 # correct SSSR count
205: ok 9704 # ring membership passed
205: ok 9705 # correct SSSR count
205: ok 9706 # ring membership passed
205: ok 9707 # correct SSSR count
205: ok 9708 # ring membership passed
205: ok 9709 # correct SSSR count
205: ok 9710 # ring membership passed
205: ok 9711 # correct SSSR count
205: ok 9712 # ring membership passed
205: ok 9713 # correct SSSR count
205: ok 9714 # ring membership passed
205: ok 9715 # correct SSSR count
205: ok 9716 # ring membership passed
205: ok 9717 # correct SSSR count
205: ok 9718 # ring membership passed
205: ok 9719 # correct SSSR count
205: ok 9720 # ring membership passed
205: ok 9721 # correct SSSR count
205: ok 9722 # ring membership passed
205: ok 9723 # correct SSSR count
205: ok 9724 # ring membership passed
205: ok 9725 # correct SSSR count
205: ok 9726 # ring membership passed
205: ok 9727 # correct SSSR count
205: ok 9728 # ring membership passed
205: ok 9729 # correct SSSR count
205: ok 9730 # ring membership passed
205: ok 9731 # correct SSSR count
205: ok 9732 # ring membership passed
205: ok 9733 # correct SSSR count
205: ok 9734 # ring membership passed
205: ok 9735 # correct SSSR count
205: ok 9736 # ring membership passed
205: ok 9737 # correct ring bond data
205: ok 9738 # correct ring bond data
205: ok 9739 # correct ring bond data
205: ok 9740 # correct ring bond data
205: ok 9741 # correct ring bond data
205: ok 9742 # correct ring bond data
205: ok 9743 # correct ring bond data
205: ok 9744 # correct ring bond data
205: ok 9745 # correct ring bond data
205: ok 9746 # correct ring bond data
205: ok 9747 # correct ring bond data
205: ok 9748 # correct ring bond data
205: ok 9749 # correct ring bond data
205: ok 9750 # correct ring bond data
205: ok 9751 # correct ring bond data
205: ok 9752 # correct ring bond data
205: ok 9753 # correct ring bond data
205: ok 9754 # correct ring bond data
205: ok 9755 # correct ring bond data
205: ok 9756 # correct ring bond data
205: ok 9757 # correct ring bond data
205: ok 9758 # correct ring bond data
205: ok 9759 # correct ring bond data
205: ok 9760 # correct ring bond data
205: ok 9761 # correct ring bond data
205: ok 9762 # correct ring bond data
205: ok 9763 # correct ring bond data
205: ok 9764 # correct ring bond data
205: ok 9765 # correct ring bond data
205: ok 9766 # SSSR size matches reference
205: ok 9767 # correct SSSR count
205: ok 9768 # ring membership passed
205: ok 9769 # correct SSSR count
205: ok 9770 # ring membership passed
205: ok 9771 # correct SSSR count
205: ok 9772 # ring membership passed
205: ok 9773 # correct SSSR count
205: ok 9774 # ring membership passed
205: ok 9775 # correct SSSR count
205: ok 9776 # ring membership passed
205: ok 9777 # correct SSSR count
205: ok 9778 # ring membership passed
205: ok 9779 # correct SSSR count
205: ok 9780 # ring membership passed
205: ok 9781 # correct SSSR count
205: ok 9782 # ring membership passed
205: ok 9783 # correct SSSR count
205: ok 9784 # ring membership passed
205: ok 9785 # correct SSSR count
205: ok 9786 # ring membership passed
205: ok 9787 # correct SSSR count
205: ok 9788 # ring membership passed
205: ok 9789 # correct SSSR count
205: ok 9790 # ring membership passed
205: ok 9791 # correct SSSR count
205: ok 9792 # ring membership passed
205: ok 9793 # correct SSSR count
205: ok 9794 # ring membership passed
205: ok 9795 # correct SSSR count
205: ok 9796 # ring membership passed
205: ok 9797 # correct SSSR count
205: ok 9798 # ring membership passed
205: ok 9799 # correct SSSR count
205: ok 9800 # ring membership passed
205: ok 9801 # correct SSSR count
205: ok 9802 # ring membership passed
205: ok 9803 # correct SSSR count
205: ok 9804 # ring membership passed
205: ok 9805 # correct SSSR count
205: ok 9806 # ring membership passed
205: ok 9807 # correct SSSR count
205: ok 9808 # ring membership passed
205: ok 9809 # correct SSSR count
205: ok 9810 # ring membership passed
205: ok 9811 # correct SSSR count
205: ok 9812 # ring membership passed
205: ok 9813 # correct SSSR count
205: ok 9814 # ring membership passed
205: ok 9815 # correct SSSR count
205: ok 9816 # ring membership passed
205: ok 9817 # correct SSSR count
205: ok 9818 # ring membership passed
205: ok 9819 # correct SSSR count
205: ok 9820 # ring membership passed
205: ok 9821 # correct ring bond data
205: ok 9822 # correct ring bond data
205: ok 9823 # correct ring bond data
205: ok 9824 # correct ring bond data
205: ok 9825 # correct ring bond data
205: ok 9826 # correct ring bond data
205: ok 9827 # correct ring bond data
205: ok 9828 # correct ring bond data
205: ok 9829 # correct ring bond data
205: ok 9830 # correct ring bond data
205: ok 9831 # correct ring bond data
205: ok 9832 # correct ring bond data
205: ok 9833 # correct ring bond data
205: ok 9834 # correct ring bond data
205: ok 9835 # correct ring bond data
205: ok 9836 # correct ring bond data
205: ok 9837 # correct ring bond data
205: ok 9838 # SSSR size matches reference
205: ok 9839 # correct SSSR count
205: ok 9840 # ring membership passed
205: ok 9841 # correct SSSR count
205: ok 9842 # ring membership passed
205: ok 9843 # correct SSSR count
205: ok 9844 # ring membership passed
205: ok 9845 # correct SSSR count
205: ok 9846 # ring membership passed
205: ok 9847 # correct SSSR count
205: ok 9848 # ring membership passed
205: ok 9849 # correct SSSR count
205: ok 9850 # ring membership passed
205: ok 9851 # correct SSSR count
205: ok 9852 # ring membership passed
205: ok 9853 # correct SSSR count
205: ok 9854 # ring membership passed
205: ok 9855 # correct SSSR count
205: ok 9856 # ring membership passed
205: ok 9857 # correct SSSR count
205: ok 9858 # ring membership passed
205: ok 9859 # correct SSSR count
205: ok 9860 # ring membership passed
205: ok 9861 # correct SSSR count
205: ok 9862 # ring membership passed
205: ok 9863 # correct SSSR count
205: ok 9864 # ring membership passed
205: ok 9865 # correct SSSR count
205: ok 9866 # ring membership passed
205: ok 9867 # correct SSSR count
205: ok 9868 # ring membership passed
205: ok 9869 # correct SSSR count
205: ok 9870 # ring membership passed
205: ok 9871 # correct ring bond data
205: ok 9872 # correct ring bond data
205: ok 9873 # correct ring bond data
205: ok 9874 # correct ring bond data
205: ok 9875 # correct ring bond data
205: ok 9876 # correct ring bond data
205: ok 9877 # correct ring bond data
205: ok 9878 # correct ring bond data
205: ok 9879 # correct ring bond data
205: ok 9880 # correct ring bond data
205: ok 9881 # correct ring bond data
205: ok 9882 # correct ring bond data
205: ok 9883 # correct ring bond data
205: ok 9884 # correct ring bond data
205: ok 9885 # correct ring bond data
205: ok 9886 # correct ring bond data
205: ok 9887 # correct ring bond data
205: ok 9888 # correct ring bond data
205: ok 9889 # SSSR size matches reference
205: ok 9890 # correct SSSR count
205: ok 9891 # ring membership passed
205: ok 9892 # correct SSSR count
205: ok 9893 # ring membership passed
205: ok 9894 # correct SSSR count
205: ok 9895 # ring membership passed
205: ok 9896 # correct SSSR count
205: ok 9897 # ring membership passed
205: ok 9898 # correct SSSR count
205: ok 9899 # ring membership passed
205: ok 9900 # correct SSSR count
205: ok 9901 # ring membership passed
205: ok 9902 # correct SSSR count
205: ok 9903 # ring membership passed
205: ok 9904 # correct SSSR count
205: ok 9905 # ring membership passed
205: ok 9906 # correct SSSR count
205: ok 9907 # ring membership passed
205: ok 9908 # correct SSSR count
205: ok 9909 # ring membership passed
205: ok 9910 # correct SSSR count
205: ok 9911 # ring membership passed
205: ok 9912 # correct SSSR count
205: ok 9913 # ring membership passed
205: ok 9914 # correct SSSR count
205: ok 9915 # ring membership passed
205: ok 9916 # correct SSSR count
205: ok 9917 # ring membership passed
205: ok 9918 # correct SSSR count
205: ok 9919 # ring membership passed
205: ok 9920 # correct SSSR count
205: ok 9921 # ring membership passed
205: ok 9922 # correct SSSR count
205: ok 9923 # ring membership passed
205: ok 9924 # correct SSSR count
205: ok 9925 # ring membership passed
205: ok 9926 # correct ring bond data
205: ok 9927 # correct ring bond data
205: ok 9928 # correct ring bond data
205: ok 9929 # correct ring bond data
205: ok 9930 # correct ring bond data
205: ok 9931 # correct ring bond data
205: ok 9932 # correct ring bond data
205: ok 9933 # correct ring bond data
205: ok 9934 # correct ring bond data
205: ok 9935 # correct ring bond data
205: ok 9936 # correct ring bond data
205: ok 9937 # correct ring bond data
205: ok 9938 # correct ring bond data
205: ok 9939 # correct ring bond data
205: ok 9940 # correct ring bond data
205: ok 9941 # correct ring bond data
205: ok 9942 # correct ring bond data
205: ok 9943 # correct ring bond data
205: ok 9944 # SSSR size matches reference
205: ok 9945 # correct SSSR count
205: ok 9946 # ring membership passed
205: ok 9947 # correct SSSR count
205: ok 9948 # ring membership passed
205: ok 9949 # correct SSSR count
205: ok 9950 # ring membership passed
205: ok 9951 # correct SSSR count
205: ok 9952 # ring membership passed
205: ok 9953 # correct SSSR count
205: ok 9954 # ring membership passed
205: ok 9955 # correct SSSR count
205: ok 9956 # ring membership passed
205: ok 9957 # correct SSSR count
205: ok 9958 # ring membership passed
205: ok 9959 # correct SSSR count
205: ok 9960 # ring membership passed
205: ok 9961 # correct SSSR count
205: ok 9962 # ring membership passed
205: ok 9963 # correct SSSR count
205: ok 9964 # ring membership passed
205: ok 9965 # correct SSSR count
205: ok 9966 # ring membership passed
205: ok 9967 # correct SSSR count
205: ok 9968 # ring membership passed
205: ok 9969 # correct SSSR count
205: ok 9970 # ring membership passed
205: ok 9971 # correct SSSR count
205: ok 9972 # ring membership passed
205: ok 9973 # correct SSSR count
205: ok 9974 # ring membership passed
205: ok 9975 # correct SSSR count
205: ok 9976 # ring membership passed
205: ok 9977 # correct SSSR count
205: ok 9978 # ring membership passed
205: ok 9979 # correct SSSR count
205: ok 9980 # ring membership passed
205: ok 9981 # correct ring bond data
205: ok 9982 # correct ring bond data
205: ok 9983 # correct ring bond data
205: ok 9984 # correct ring bond data
205: ok 9985 # correct ring bond data
205: ok 9986 # correct ring bond data
205: ok 9987 # correct ring bond data
205: ok 9988 # correct ring bond data
205: ok 9989 # correct ring bond data
205: ok 9990 # correct ring bond data
205: ok 9991 # correct ring bond data
205: ok 9992 # correct ring bond data
205: ok 9993 # correct ring bond data
205: ok 9994 # correct ring bond data
205: ok 9995 # correct ring bond data
205: ok 9996 # correct ring bond data
205: ok 9997 # correct ring bond data
205: ok 9998 # correct ring bond data
205: ok 9999 # SSSR size matches reference
205: ok 10000 # correct SSSR count
205: ok 10001 # ring membership passed
205: ok 10002 # correct SSSR count
205: ok 10003 # ring membership passed
205: ok 10004 # correct SSSR count
205: ok 10005 # ring membership passed
205: ok 10006 # correct SSSR count
205: ok 10007 # ring membership passed
205: ok 10008 # correct SSSR count
205: ok 10009 # ring membership passed
205: ok 10010 # correct SSSR count
205: ok 10011 # ring membership passed
205: ok 10012 # correct SSSR count
205: ok 10013 # ring membership passed
205: ok 10014 # correct SSSR count
205: ok 10015 # ring membership passed
205: ok 10016 # correct SSSR count
205: ok 10017 # ring membership passed
205: ok 10018 # correct SSSR count
205: ok 10019 # ring membership passed
205: ok 10020 # correct SSSR count
205: ok 10021 # ring membership passed
205: ok 10022 # correct SSSR count
205: ok 10023 # ring membership passed
205: ok 10024 # correct SSSR count
205: ok 10025 # ring membership passed
205: ok 10026 # correct SSSR count
205: ok 10027 # ring membership passed
205: ok 10028 # correct SSSR count
205: ok 10029 # ring membership passed
205: ok 10030 # correct SSSR count
205: ok 10031 # ring membership passed
205: ok 10032 # correct SSSR count
205: ok 10033 # ring membership passed
205: ok 10034 # correct SSSR count
205: ok 10035 # ring membership passed
205: ok 10036 # correct ring bond data
205: ok 10037 # correct ring bond data
205: ok 10038 # correct ring bond data
205: ok 10039 # correct ring bond data
205: ok 10040 # correct ring bond data
205: ok 10041 # correct ring bond data
205: ok 10042 # correct ring bond data
205: ok 10043 # correct ring bond data
205: ok 10044 # correct ring bond data
205: ok 10045 # correct ring bond data
205: ok 10046 # correct ring bond data
205: ok 10047 # correct ring bond data
205: ok 10048 # correct ring bond data
205: ok 10049 # correct ring bond data
205: ok 10050 # correct ring bond data
205: ok 10051 # correct ring bond data
205: ok 10052 # correct ring bond data
205: ok 10053 # correct ring bond data
205: ok 10054 # correct ring bond data
205: ok 10055 # correct ring bond data
205: ok 10056 # correct ring bond data
205: ok 10057 # correct ring bond data
205: ok 10058 # correct ring bond data
205: ok 10059 # correct ring bond data
205: ok 10060 # correct ring bond data
205: ok 10061 # correct ring bond data
205: ok 10062 # correct ring bond data
205: ok 10063 # correct ring bond data
205: ok 10064 # correct ring bond data
205: ok 10065 # correct ring bond data
205: ok 10066 # correct ring bond data
205: ok 10067 # SSSR size matches reference
205: ok 10068 # correct SSSR count
205: ok 10069 # ring membership passed
205: ok 10070 # correct SSSR count
205: ok 10071 # ring membership passed
205: ok 10072 # correct SSSR count
205: ok 10073 # ring membership passed
205: ok 10074 # correct SSSR count
205: ok 10075 # ring membership passed
205: ok 10076 # correct SSSR count
205: ok 10077 # ring membership passed
205: ok 10078 # correct SSSR count
205: ok 10079 # ring membership passed
205: ok 10080 # correct SSSR count
205: ok 10081 # ring membership passed
205: ok 10082 # correct SSSR count
205: ok 10083 # ring membership passed
205: ok 10084 # correct SSSR count
205: ok 10085 # ring membership passed
205: ok 10086 # correct SSSR count
205: ok 10087 # ring membership passed
205: ok 10088 # correct SSSR count
205: ok 10089 # ring membership passed
205: ok 10090 # correct SSSR count
205: ok 10091 # ring membership passed
205: ok 10092 # correct SSSR count
205: ok 10093 # ring membership passed
205: ok 10094 # correct SSSR count
205: ok 10095 # ring membership passed
205: ok 10096 # correct SSSR count
205: ok 10097 # ring membership passed
205: ok 10098 # correct SSSR count
205: ok 10099 # ring membership passed
205: ok 10100 # correct SSSR count
205: ok 10101 # ring membership passed
205: ok 10102 # correct SSSR count
205: ok 10103 # ring membership passed
205: ok 10104 # correct SSSR count
205: ok 10105 # ring membership passed
205: ok 10106 # correct SSSR count
205: ok 10107 # ring membership passed
205: ok 10108 # correct SSSR count
205: ok 10109 # ring membership passed
205: ok 10110 # correct SSSR count
205: ok 10111 # ring membership passed
205: ok 10112 # correct SSSR count
205: ok 10113 # ring membership passed
205: ok 10114 # correct SSSR count
205: ok 10115 # ring membership passed
205: ok 10116 # correct SSSR count
205: ok 10117 # ring membership passed
205: ok 10118 # correct SSSR count
205: ok 10119 # ring membership passed
205: ok 10120 # correct SSSR count
205: ok 10121 # ring membership passed
205: ok 10122 # correct SSSR count
205: ok 10123 # ring membership passed
205: ok 10124 # correct ring bond data
205: ok 10125 # correct ring bond data
205: ok 10126 # correct ring bond data
205: ok 10127 # correct ring bond data
205: ok 10128 # correct ring bond data
205: ok 10129 # correct ring bond data
205: ok 10130 # correct ring bond data
205: ok 10131 # correct ring bond data
205: ok 10132 # correct ring bond data
205: ok 10133 # correct ring bond data
205: ok 10134 # SSSR size matches reference
205: ok 10135 # correct SSSR count
205: ok 10136 # ring membership passed
205: ok 10137 # correct SSSR count
205: ok 10138 # ring membership passed
205: ok 10139 # correct SSSR count
205: ok 10140 # ring membership passed
205: ok 10141 # correct SSSR count
205: ok 10142 # ring membership passed
205: ok 10143 # correct SSSR count
205: ok 10144 # ring membership passed
205: ok 10145 # correct SSSR count
205: ok 10146 # ring membership passed
205: ok 10147 # correct SSSR count
205: ok 10148 # ring membership passed
205: ok 10149 # correct SSSR count
205: ok 10150 # ring membership passed
205: ok 10151 # correct SSSR count
205: ok 10152 # ring membership passed
205: ok 10153 # correct SSSR count
205: ok 10154 # ring membership passed
205: ok 10155 # correct ring bond data
205: ok 10156 # correct ring bond data
205: ok 10157 # correct ring bond data
205: ok 10158 # correct ring bond data
205: ok 10159 # correct ring bond data
205: ok 10160 # correct ring bond data
205: ok 10161 # correct ring bond data
205: ok 10162 # correct ring bond data
205: ok 10163 # correct ring bond data
205: ok 10164 # correct ring bond data
205: ok 10165 # correct ring bond data
205: ok 10166 # correct ring bond data
205: ok 10167 # correct ring bond data
205: ok 10168 # correct ring bond data
205: ok 10169 # correct ring bond data
205: ok 10170 # correct ring bond data
205: ok 10171 # correct ring bond data
205: ok 10172 # correct ring bond data
205: ok 10173 # correct ring bond data
205: ok 10174 # correct ring bond data
205: ok 10175 # SSSR size matches reference
205: ok 10176 # correct SSSR count
205: ok 10177 # ring membership passed
205: ok 10178 # correct SSSR count
205: ok 10179 # ring membership passed
205: ok 10180 # correct SSSR count
205: ok 10181 # ring membership passed
205: ok 10182 # correct SSSR count
205: ok 10183 # ring membership passed
205: ok 10184 # correct SSSR count
205: ok 10185 # ring membership passed
205: ok 10186 # correct SSSR count
205: ok 10187 # ring membership passed
205: ok 10188 # correct SSSR count
205: ok 10189 # ring membership passed
205: ok 10190 # correct SSSR count
205: ok 10191 # ring membership passed
205: ok 10192 # correct SSSR count
205: ok 10193 # ring membership passed
205: ok 10194 # correct SSSR count
205: ok 10195 # ring membership passed
205: ok 10196 # correct SSSR count
205: ok 10197 # ring membership passed
205: ok 10198 # correct SSSR count
205: ok 10199 # ring membership passed
205: ok 10200 # correct SSSR count
205: ok 10201 # ring membership passed
205: ok 10202 # correct SSSR count
205: ok 10203 # ring membership passed
205: ok 10204 # correct SSSR count
205: ok 10205 # ring membership passed
205: ok 10206 # correct SSSR count
205: ok 10207 # ring membership passed
205: ok 10208 # correct SSSR count
205: ok 10209 # ring membership passed
205: ok 10210 # correct SSSR count
205: ok 10211 # ring membership passed
205: ok 10212 # correct SSSR count
205: ok 10213 # ring membership passed
205: ok 10214 # correct SSSR count
205: ok 10215 # ring membership passed
205: ok 10216 # correct ring bond data
205: ok 10217 # correct ring bond data
205: ok 10218 # correct ring bond data
205: ok 10219 # correct ring bond data
205: ok 10220 # correct ring bond data
205: ok 10221 # correct ring bond data
205: ok 10222 # correct ring bond data
205: ok 10223 # correct ring bond data
205: ok 10224 # correct ring bond data
205: ok 10225 # correct ring bond data
205: ok 10226 # correct ring bond data
205: ok 10227 # correct ring bond data
205: ok 10228 # correct ring bond data
205: ok 10229 # correct ring bond data
205: ok 10230 # correct ring bond data
205: ok 10231 # correct ring bond data
205: ok 10232 # correct ring bond data
205: ok 10233 # correct ring bond data
205: ok 10234 # correct ring bond data
205: ok 10235 # correct ring bond data
205: ok 10236 # correct ring bond data
205: ok 10237 # correct ring bond data
205: ok 10238 # correct ring bond data
205: ok 10239 # correct ring bond data
205: ok 10240 # correct ring bond data
205: ok 10241 # correct ring bond data
205: ok 10242 # correct ring bond data
205: ok 10243 # correct ring bond data
205: ok 10244 # correct ring bond data
205: ok 10245 # SSSR size matches reference
205: ok 10246 # correct SSSR count
205: ok 10247 # ring membership passed
205: ok 10248 # correct SSSR count
205: ok 10249 # ring membership passed
205: ok 10250 # correct SSSR count
205: ok 10251 # ring membership passed
205: ok 10252 # correct SSSR count
205: ok 10253 # ring membership passed
205: ok 10254 # correct SSSR count
205: ok 10255 # ring membership passed
205: ok 10256 # correct SSSR count
205: ok 10257 # ring membership passed
205: ok 10258 # correct SSSR count
205: ok 10259 # ring membership passed
205: ok 10260 # correct SSSR count
205: ok 10261 # ring membership passed
205: ok 10262 # correct SSSR count
205: ok 10263 # ring membership passed
205: ok 10264 # correct SSSR count
205: ok 10265 # ring membership passed
205: ok 10266 # correct SSSR count
205: ok 10267 # ring membership passed
205: ok 10268 # correct SSSR count
205: ok 10269 # ring membership passed
205: ok 10270 # correct SSSR count
205: ok 10271 # ring membership passed
205: ok 10272 # correct SSSR count
205: ok 10273 # ring membership passed
205: ok 10274 # correct SSSR count
205: ok 10275 # ring membership passed
205: ok 10276 # correct SSSR count
205: ok 10277 # ring membership passed
205: ok 10278 # correct SSSR count
205: ok 10279 # ring membership passed
205: ok 10280 # correct SSSR count
205: ok 10281 # ring membership passed
205: ok 10282 # correct SSSR count
205: ok 10283 # ring membership passed
205: ok 10284 # correct SSSR count
205: ok 10285 # ring membership passed
205: ok 10286 # correct SSSR count
205: ok 10287 # ring membership passed
205: ok 10288 # correct SSSR count
205: ok 10289 # ring membership passed
205: ok 10290 # correct SSSR count
205: ok 10291 # ring membership passed
205: ok 10292 # correct SSSR count
205: ok 10293 # ring membership passed
205: ok 10294 # correct SSSR count
205: ok 10295 # ring membership passed
205: ok 10296 # correct SSSR count
205: ok 10297 # ring membership passed
205: ok 10298 # correct ring bond data
205: ok 10299 # correct ring bond data
205: ok 10300 # correct ring bond data
205: ok 10301 # correct ring bond data
205: ok 10302 # correct ring bond data
205: ok 10303 # correct ring bond data
205: ok 10304 # correct ring bond data
205: ok 10305 # correct ring bond data
205: ok 10306 # correct ring bond data
205: ok 10307 # correct ring bond data
205: ok 10308 # correct ring bond data
205: ok 10309 # correct ring bond data
205: ok 10310 # correct ring bond data
205: ok 10311 # correct ring bond data
205: ok 10312 # correct ring bond data
205: ok 10313 # correct ring bond data
205: ok 10314 # SSSR size matches reference
205: ok 10315 # correct SSSR count
205: ok 10316 # ring membership passed
205: ok 10317 # correct SSSR count
205: ok 10318 # ring membership passed
205: ok 10319 # correct SSSR count
205: ok 10320 # ring membership passed
205: ok 10321 # correct SSSR count
205: ok 10322 # ring membership passed
205: ok 10323 # correct SSSR count
205: ok 10324 # ring membership passed
205: ok 10325 # correct SSSR count
205: ok 10326 # ring membership passed
205: ok 10327 # correct SSSR count
205: ok 10328 # ring membership passed
205: ok 10329 # correct SSSR count
205: ok 10330 # ring membership passed
205: ok 10331 # correct SSSR count
205: ok 10332 # ring membership passed
205: ok 10333 # correct SSSR count
205: ok 10334 # ring membership passed
205: ok 10335 # correct SSSR count
205: ok 10336 # ring membership passed
205: ok 10337 # correct SSSR count
205: ok 10338 # ring membership passed
205: ok 10339 # correct SSSR count
205: ok 10340 # ring membership passed
205: ok 10341 # correct SSSR count
205: ok 10342 # ring membership passed
205: ok 10343 # correct SSSR count
205: ok 10344 # ring membership passed
205: ok 10345 # correct ring bond data
205: ok 10346 # correct ring bond data
205: ok 10347 # correct ring bond data
205: ok 10348 # correct ring bond data
205: ok 10349 # correct ring bond data
205: ok 10350 # correct ring bond data
205: ok 10351 # correct ring bond data
205: ok 10352 # correct ring bond data
205: ok 10353 # correct ring bond data
205: ok 10354 # correct ring bond data
205: ok 10355 # correct ring bond data
205: ok 10356 # correct ring bond data
205: ok 10357 # correct ring bond data
205: ok 10358 # correct ring bond data
205: ok 10359 # correct ring bond data
205: ok 10360 # correct ring bond data
205: ok 10361 # correct ring bond data
205: ok 10362 # correct ring bond data
205: ok 10363 # correct ring bond data
205: ok 10364 # correct ring bond data
205: ok 10365 # correct ring bond data
205: ok 10366 # SSSR size matches reference
205: ok 10367 # correct SSSR count
205: ok 10368 # ring membership passed
205: ok 10369 # correct SSSR count
205: ok 10370 # ring membership passed
205: ok 10371 # correct SSSR count
205: ok 10372 # ring membership passed
205: ok 10373 # correct SSSR count
205: ok 10374 # ring membership passed
205: ok 10375 # correct SSSR count
205: ok 10376 # ring membership passed
205: ok 10377 # correct SSSR count
205: ok 10378 # ring membership passed
205: ok 10379 # correct SSSR count
205: ok 10380 # ring membership passed
205: ok 10381 # correct SSSR count
205: ok 10382 # ring membership passed
205: ok 10383 # correct SSSR count
205: ok 10384 # ring membership passed
205: ok 10385 # correct SSSR count
205: ok 10386 # ring membership passed
205: ok 10387 # correct SSSR count
205: ok 10388 # ring membership passed
205: ok 10389 # correct SSSR count
205: ok 10390 # ring membership passed
205: ok 10391 # correct SSSR count
205: ok 10392 # ring membership passed
205: ok 10393 # correct SSSR count
205: ok 10394 # ring membership passed
205: ok 10395 # correct SSSR count
205: ok 10396 # ring membership passed
205: ok 10397 # correct SSSR count
205: ok 10398 # ring membership passed
205: ok 10399 # correct SSSR count
205: ok 10400 # ring membership passed
205: ok 10401 # correct SSSR count
205: ok 10402 # ring membership passed
205: ok 10403 # correct SSSR count
205: ok 10404 # ring membership passed
205: ok 10405 # correct SSSR count
205: ok 10406 # ring membership passed
205: ok 10407 # correct ring bond data
205: ok 10408 # correct ring bond data
205: ok 10409 # correct ring bond data
205: ok 10410 # correct ring bond data
205: ok 10411 # correct ring bond data
205: ok 10412 # correct ring bond data
205: ok 10413 # correct ring bond data
205: ok 10414 # correct ring bond data
205: ok 10415 # correct ring bond data
205: ok 10416 # correct ring bond data
205: ok 10417 # correct ring bond data
205: ok 10418 # correct ring bond data
205: ok 10419 # correct ring bond data
205: ok 10420 # correct ring bond data
205: ok 10421 # correct ring bond data
205: ok 10422 # correct ring bond data
205: ok 10423 # correct ring bond data
205: ok 10424 # correct ring bond data
205: ok 10425 # correct ring bond data
205: ok 10426 # correct ring bond data
205: ok 10427 # correct ring bond data
205: ok 10428 # correct ring bond data
205: ok 10429 # correct ring bond data
205: ok 10430 # correct ring bond data
205: ok 10431 # correct ring bond data
205: ok 10432 # correct ring bond data
205: ok 10433 # correct ring bond data
205: ok 10434 # correct ring bond data
205: ok 10435 # SSSR size matches reference
205: ok 10436 # correct SSSR count
205: ok 10437 # ring membership passed
205: ok 10438 # correct SSSR count
205: ok 10439 # ring membership passed
205: ok 10440 # correct SSSR count
205: ok 10441 # ring membership passed
205: ok 10442 # correct SSSR count
205: ok 10443 # ring membership passed
205: ok 10444 # correct SSSR count
205: ok 10445 # ring membership passed
205: ok 10446 # correct SSSR count
205: ok 10447 # ring membership passed
205: ok 10448 # correct SSSR count
205: ok 10449 # ring membership passed
205: ok 10450 # correct SSSR count
205: ok 10451 # ring membership passed
205: ok 10452 # correct SSSR count
205: ok 10453 # ring membership passed
205: ok 10454 # correct SSSR count
205: ok 10455 # ring membership passed
205: ok 10456 # correct SSSR count
205: ok 10457 # ring membership passed
205: ok 10458 # correct SSSR count
205: ok 10459 # ring membership passed
205: ok 10460 # correct SSSR count
205: ok 10461 # ring membership passed
205: ok 10462 # correct SSSR count
205: ok 10463 # ring membership passed
205: ok 10464 # correct SSSR count
205: ok 10465 # ring membership passed
205: ok 10466 # correct SSSR count
205: ok 10467 # ring membership passed
205: ok 10468 # correct SSSR count
205: ok 10469 # ring membership passed
205: ok 10470 # correct SSSR count
205: ok 10471 # ring membership passed
205: ok 10472 # correct SSSR count
205: ok 10473 # ring membership passed
205: ok 10474 # correct SSSR count
205: ok 10475 # ring membership passed
205: ok 10476 # correct SSSR count
205: ok 10477 # ring membership passed
205: ok 10478 # correct SSSR count
205: ok 10479 # ring membership passed
205: ok 10480 # correct SSSR count
205: ok 10481 # ring membership passed
205: ok 10482 # correct SSSR count
205: ok 10483 # ring membership passed
205: ok 10484 # correct SSSR count
205: ok 10485 # ring membership passed
205: ok 10486 # correct SSSR count
205: ok 10487 # ring membership passed
205: ok 10488 # correct SSSR count
205: ok 10489 # ring membership passed
205: ok 10490 # correct ring bond data
205: ok 10491 # correct ring bond data
205: ok 10492 # correct ring bond data
205: ok 10493 # correct ring bond data
205: ok 10494 # correct ring bond data
205: ok 10495 # correct ring bond data
205: ok 10496 # correct ring bond data
205: ok 10497 # correct ring bond data
205: ok 10498 # correct ring bond data
205: ok 10499 # correct ring bond data
205: ok 10500 # correct ring bond data
205: ok 10501 # correct ring bond data
205: ok 10502 # correct ring bond data
205: ok 10503 # correct ring bond data
205: ok 10504 # correct ring bond data
205: ok 10505 # correct ring bond data
205: ok 10506 # correct ring bond data
205: ok 10507 # correct ring bond data
205: ok 10508 # correct ring bond data
205: ok 10509 # SSSR size matches reference
205: ok 10510 # correct SSSR count
205: ok 10511 # ring membership passed
205: ok 10512 # correct SSSR count
205: ok 10513 # ring membership passed
205: ok 10514 # correct SSSR count
205: ok 10515 # ring membership passed
205: ok 10516 # correct SSSR count
205: ok 10517 # ring membership passed
205: ok 10518 # correct SSSR count
205: ok 10519 # ring membership passed
205: ok 10520 # correct SSSR count
205: ok 10521 # ring membership passed
205: ok 10522 # correct SSSR count
205: ok 10523 # ring membership passed
205: ok 10524 # correct SSSR count
205: ok 10525 # ring membership passed
205: ok 10526 # correct SSSR count
205: ok 10527 # ring membership passed
205: ok 10528 # correct SSSR count
205: ok 10529 # ring membership passed
205: ok 10530 # correct SSSR count
205: ok 10531 # ring membership passed
205: ok 10532 # correct SSSR count
205: ok 10533 # ring membership passed
205: ok 10534 # correct SSSR count
205: ok 10535 # ring membership passed
205: ok 10536 # correct SSSR count
205: ok 10537 # ring membership passed
205: ok 10538 # correct SSSR count
205: ok 10539 # ring membership passed
205: ok 10540 # correct SSSR count
205: ok 10541 # ring membership passed
205: ok 10542 # correct SSSR count
205: ok 10543 # ring membership passed
205: ok 10544 # correct SSSR count
205: ok 10545 # ring membership passed
205: ok 10546 # correct ring bond data
205: ok 10547 # correct ring bond data
205: ok 10548 # correct ring bond data
205: ok 10549 # correct ring bond data
205: ok 10550 # correct ring bond data
205: ok 10551 # correct ring bond data
205: ok 10552 # correct ring bond data
205: ok 10553 # correct ring bond data
205: ok 10554 # correct ring bond data
205: ok 10555 # correct ring bond data
205: ok 10556 # correct ring bond data
205: ok 10557 # correct ring bond data
205: ok 10558 # correct ring bond data
205: ok 10559 # correct ring bond data
205: ok 10560 # correct ring bond data
205: ok 10561 # correct ring bond data
205: ok 10562 # correct ring bond data
205: ok 10563 # correct ring bond data
205: ok 10564 # correct ring bond data
205: ok 10565 # correct ring bond data
205: ok 10566 # correct ring bond data
205: ok 10567 # correct ring bond data
205: ok 10568 # correct ring bond data
205: ok 10569 # correct ring bond data
205: ok 10570 # correct ring bond data
205: ok 10571 # SSSR size matches reference
205: ok 10572 # correct SSSR count
205: ok 10573 # ring membership passed
205: ok 10574 # correct SSSR count
205: ok 10575 # ring membership passed
205: ok 10576 # correct SSSR count
205: ok 10577 # ring membership passed
205: ok 10578 # correct SSSR count
205: ok 10579 # ring membership passed
205: ok 10580 # correct SSSR count
205: ok 10581 # ring membership passed
205: ok 10582 # correct SSSR count
205: ok 10583 # ring membership passed
205: ok 10584 # correct SSSR count
205: ok 10585 # ring membership passed
205: ok 10586 # correct SSSR count
205: ok 10587 # ring membership passed
205: ok 10588 # correct SSSR count
205: ok 10589 # ring membership passed
205: ok 10590 # correct SSSR count
205: ok 10591 # ring membership passed
205: ok 10592 # correct SSSR count
205: ok 10593 # ring membership passed
205: ok 10594 # correct SSSR count
205: ok 10595 # ring membership passed
205: ok 10596 # correct SSSR count
205: ok 10597 # ring membership passed
205: ok 10598 # correct SSSR count
205: ok 10599 # ring membership passed
205: ok 10600 # correct SSSR count
205: ok 10601 # ring membership passed
205: ok 10602 # correct SSSR count
205: ok 10603 # ring membership passed
205: ok 10604 # correct SSSR count
205: ok 10605 # ring membership passed
205: ok 10606 # correct SSSR count
205: ok 10607 # ring membership passed
205: ok 10608 # correct SSSR count
205: ok 10609 # ring membership passed
205: ok 10610 # correct SSSR count
205: ok 10611 # ring membership passed
205: ok 10612 # correct SSSR count
205: ok 10613 # ring membership passed
205: ok 10614 # correct SSSR count
205: ok 10615 # ring membership passed
205: ok 10616 # correct SSSR count
205: ok 10617 # ring membership passed
205: ok 10618 # correct ring bond data
205: ok 10619 # correct ring bond data
205: ok 10620 # correct ring bond data
205: ok 10621 # correct ring bond data
205: ok 10622 # correct ring bond data
205: ok 10623 # correct ring bond data
205: ok 10624 # correct ring bond data
205: ok 10625 # correct ring bond data
205: ok 10626 # correct ring bond data
205: ok 10627 # correct ring bond data
205: ok 10628 # correct ring bond data
205: ok 10629 # correct ring bond data
205: ok 10630 # correct ring bond data
205: ok 10631 # correct ring bond data
205: ok 10632 # correct ring bond data
205: ok 10633 # correct ring bond data
205: ok 10634 # correct ring bond data
205: ok 10635 # correct ring bond data
205: ok 10636 # correct ring bond data
205: ok 10637 # correct ring bond data
205: ok 10638 # correct ring bond data
205: ok 10639 # correct ring bond data
205: ok 10640 # correct ring bond data
205: ok 10641 # correct ring bond data
205: ok 10642 # SSSR size matches reference
205: ok 10643 # correct SSSR count
205: ok 10644 # ring membership passed
205: ok 10645 # correct SSSR count
205: ok 10646 # ring membership passed
205: ok 10647 # correct SSSR count
205: ok 10648 # ring membership passed
205: ok 10649 # correct SSSR count
205: ok 10650 # ring membership passed
205: ok 10651 # correct SSSR count
205: ok 10652 # ring membership passed
205: ok 10653 # correct SSSR count
205: ok 10654 # ring membership passed
205: ok 10655 # correct SSSR count
205: ok 10656 # ring membership passed
205: ok 10657 # correct SSSR count
205: ok 10658 # ring membership passed
205: ok 10659 # correct SSSR count
205: ok 10660 # ring membership passed
205: ok 10661 # correct SSSR count
205: ok 10662 # ring membership passed
205: ok 10663 # correct SSSR count
205: ok 10664 # ring membership passed
205: ok 10665 # correct SSSR count
205: ok 10666 # ring membership passed
205: ok 10667 # correct SSSR count
205: ok 10668 # ring membership passed
205: ok 10669 # correct SSSR count
205: ok 10670 # ring membership passed
205: ok 10671 # correct SSSR count
205: ok 10672 # ring membership passed
205: ok 10673 # correct SSSR count
205: ok 10674 # ring membership passed
205: ok 10675 # correct SSSR count
205: ok 10676 # ring membership passed
205: ok 10677 # correct SSSR count
205: ok 10678 # ring membership passed
205: ok 10679 # correct SSSR count
205: ok 10680 # ring membership passed
205: ok 10681 # correct SSSR count
205: ok 10682 # ring membership passed
205: ok 10683 # correct SSSR count
205: ok 10684 # ring membership passed
205: ok 10685 # correct SSSR count
205: ok 10686 # ring membership passed
205: ok 10687 # correct ring bond data
205: ok 10688 # correct ring bond data
205: ok 10689 # correct ring bond data
205: ok 10690 # correct ring bond data
205: ok 10691 # correct ring bond data
205: ok 10692 # correct ring bond data
205: ok 10693 # correct ring bond data
205: ok 10694 # correct ring bond data
205: ok 10695 # correct ring bond data
205: ok 10696 # correct ring bond data
205: ok 10697 # correct ring bond data
205: ok 10698 # correct ring bond data
205: ok 10699 # correct ring bond data
205: ok 10700 # correct ring bond data
205: ok 10701 # correct ring bond data
205: ok 10702 # correct ring bond data
205: ok 10703 # correct ring bond data
205: ok 10704 # correct ring bond data
205: ok 10705 # correct ring bond data
205: ok 10706 # SSSR size matches reference
205: ok 10707 # correct SSSR count
205: ok 10708 # ring membership passed
205: ok 10709 # correct SSSR count
205: ok 10710 # ring membership passed
205: ok 10711 # correct SSSR count
205: ok 10712 # ring membership passed
205: ok 10713 # correct SSSR count
205: ok 10714 # ring membership passed
205: ok 10715 # correct SSSR count
205: ok 10716 # ring membership passed
205: ok 10717 # correct SSSR count
205: ok 10718 # ring membership passed
205: ok 10719 # correct SSSR count
205: ok 10720 # ring membership passed
205: ok 10721 # correct SSSR count
205: ok 10722 # ring membership passed
205: ok 10723 # correct SSSR count
205: ok 10724 # ring membership passed
205: ok 10725 # correct SSSR count
205: ok 10726 # ring membership passed
205: ok 10727 # correct SSSR count
205: ok 10728 # ring membership passed
205: ok 10729 # correct SSSR count
205: ok 10730 # ring membership passed
205: ok 10731 # correct SSSR count
205: ok 10732 # ring membership passed
205: ok 10733 # correct SSSR count
205: ok 10734 # ring membership passed
205: ok 10735 # correct SSSR count
205: ok 10736 # ring membership passed
205: ok 10737 # correct SSSR count
205: ok 10738 # ring membership passed
205: ok 10739 # correct SSSR count
205: ok 10740 # ring membership passed
205: ok 10741 # correct SSSR count
205: ok 10742 # ring membership passed
205: ok 10743 # correct SSSR count
205: ok 10744 # ring membership passed
205: ok 10745 # correct ring bond data
205: ok 10746 # correct ring bond data
205: ok 10747 # correct ring bond data
205: ok 10748 # correct ring bond data
205: ok 10749 # correct ring bond data
205: ok 10750 # correct ring bond data
205: ok 10751 # correct ring bond data
205: ok 10752 # correct ring bond data
205: ok 10753 # correct ring bond data
205: ok 10754 # correct ring bond data
205: ok 10755 # correct ring bond data
205: ok 10756 # correct ring bond data
205: ok 10757 # correct ring bond data
205: ok 10758 # correct ring bond data
205: ok 10759 # correct ring bond data
205: ok 10760 # correct ring bond data
205: ok 10761 # SSSR size matches reference
205: ok 10762 # correct SSSR count
205: ok 10763 # ring membership passed
205: ok 10764 # correct SSSR count
205: ok 10765 # ring membership passed
205: ok 10766 # correct SSSR count
205: ok 10767 # ring membership passed
205: ok 10768 # correct SSSR count
205: ok 10769 # ring membership passed
205: ok 10770 # correct SSSR count
205: ok 10771 # ring membership passed
205: ok 10772 # correct SSSR count
205: ok 10773 # ring membership passed
205: ok 10774 # correct SSSR count
205: ok 10775 # ring membership passed
205: ok 10776 # correct SSSR count
205: ok 10777 # ring membership passed
205: ok 10778 # correct SSSR count
205: ok 10779 # ring membership passed
205: ok 10780 # correct SSSR count
205: ok 10781 # ring membership passed
205: ok 10782 # correct SSSR count
205: ok 10783 # ring membership passed
205: ok 10784 # correct SSSR count
205: ok 10785 # ring membership passed
205: ok 10786 # correct SSSR count
205: ok 10787 # ring membership passed
205: ok 10788 # correct SSSR count
205: ok 10789 # ring membership passed
205: ok 10790 # correct SSSR count
205: ok 10791 # ring membership passed
205: ok 10792 # correct ring bond data
205: ok 10793 # correct ring bond data
205: ok 10794 # correct ring bond data
205: ok 10795 # correct ring bond data
205: ok 10796 # correct ring bond data
205: ok 10797 # correct ring bond data
205: ok 10798 # correct ring bond data
205: ok 10799 # correct ring bond data
205: ok 10800 # correct ring bond data
205: ok 10801 # correct ring bond data
205: ok 10802 # correct ring bond data
205: ok 10803 # correct ring bond data
205: ok 10804 # correct ring bond data
205: ok 10805 # correct ring bond data
205: ok 10806 # correct ring bond data
205: ok 10807 # SSSR size matches reference
205: ok 10808 # correct SSSR count
205: ok 10809 # ring membership passed
205: ok 10810 # correct SSSR count
205: ok 10811 # ring membership passed
205: ok 10812 # correct SSSR count
205: ok 10813 # ring membership passed
205: ok 10814 # correct SSSR count
205: ok 10815 # ring membership passed
205: ok 10816 # correct SSSR count
205: ok 10817 # ring membership passed
205: ok 10818 # correct SSSR count
205: ok 10819 # ring membership passed
205: ok 10820 # correct SSSR count
205: ok 10821 # ring membership passed
205: ok 10822 # correct SSSR count
205: ok 10823 # ring membership passed
205: ok 10824 # correct SSSR count
205: ok 10825 # ring membership passed
205: ok 10826 # correct SSSR count
205: ok 10827 # ring membership passed
205: ok 10828 # correct SSSR count
205: ok 10829 # ring membership passed
205: ok 10830 # correct SSSR count
205: ok 10831 # ring membership passed
205: ok 10832 # correct SSSR count
205: ok 10833 # ring membership passed
205: ok 10834 # correct SSSR count
205: ok 10835 # ring membership passed
205: ok 10836 # correct ring bond data
205: ok 10837 # correct ring bond data
205: ok 10838 # correct ring bond data
205: ok 10839 # correct ring bond data
205: ok 10840 # correct ring bond data
205: ok 10841 # correct ring bond data
205: ok 10842 # correct ring bond data
205: ok 10843 # correct ring bond data
205: ok 10844 # correct ring bond data
205: ok 10845 # correct ring bond data
205: ok 10846 # correct ring bond data
205: ok 10847 # correct ring bond data
205: ok 10848 # correct ring bond data
205: ok 10849 # correct ring bond data
205: ok 10850 # correct ring bond data
205: ok 10851 # correct ring bond data
205: ok 10852 # SSSR size matches reference
205: ok 10853 # correct SSSR count
205: ok 10854 # ring membership passed
205: ok 10855 # correct SSSR count
205: ok 10856 # ring membership passed
205: ok 10857 # correct SSSR count
205: ok 10858 # ring membership passed
205: ok 10859 # correct SSSR count
205: ok 10860 # ring membership passed
205: ok 10861 # correct SSSR count
205: ok 10862 # ring membership passed
205: ok 10863 # correct SSSR count
205: ok 10864 # ring membership passed
205: ok 10865 # correct SSSR count
205: ok 10866 # ring membership passed
205: ok 10867 # correct SSSR count
205: ok 10868 # ring membership passed
205: ok 10869 # correct SSSR count
205: ok 10870 # ring membership passed
205: ok 10871 # correct SSSR count
205: ok 10872 # ring membership passed
205: ok 10873 # correct SSSR count
205: ok 10874 # ring membership passed
205: ok 10875 # correct SSSR count
205: ok 10876 # ring membership passed
205: ok 10877 # correct SSSR count
205: ok 10878 # ring membership passed
205: ok 10879 # correct SSSR count
205: ok 10880 # ring membership passed
205: ok 10881 # correct SSSR count
205: ok 10882 # ring membership passed
205: ok 10883 # correct ring bond data
205: ok 10884 # correct ring bond data
205: ok 10885 # correct ring bond data
205: ok 10886 # correct ring bond data
205: ok 10887 # correct ring bond data
205: ok 10888 # correct ring bond data
205: ok 10889 # correct ring bond data
205: ok 10890 # correct ring bond data
205: ok 10891 # correct ring bond data
205: ok 10892 # correct ring bond data
205: ok 10893 # correct ring bond data
205: ok 10894 # correct ring bond data
205: ok 10895 # correct ring bond data
205: ok 10896 # correct ring bond data
205: ok 10897 # correct ring bond data
205: ok 10898 # correct ring bond data
205: ok 10899 # correct ring bond data
205: ok 10900 # correct ring bond data
205: ok 10901 # SSSR size matches reference
205: ok 10902 # correct SSSR count
205: ok 10903 # ring membership passed
205: ok 10904 # correct SSSR count
205: ok 10905 # ring membership passed
205: ok 10906 # correct SSSR count
205: ok 10907 # ring membership passed
205: ok 10908 # correct SSSR count
205: ok 10909 # ring membership passed
205: ok 10910 # correct SSSR count
205: ok 10911 # ring membership passed
205: ok 10912 # correct SSSR count
205: ok 10913 # ring membership passed
205: ok 10914 # correct SSSR count
205: ok 10915 # ring membership passed
205: ok 10916 # correct SSSR count
205: ok 10917 # ring membership passed
205: ok 10918 # correct SSSR count
205: ok 10919 # ring membership passed
205: ok 10920 # correct SSSR count
205: ok 10921 # ring membership passed
205: ok 10922 # correct SSSR count
205: ok 10923 # ring membership passed
205: ok 10924 # correct SSSR count
205: ok 10925 # ring membership passed
205: ok 10926 # correct SSSR count
205: ok 10927 # ring membership passed
205: ok 10928 # correct SSSR count
205: ok 10929 # ring membership passed
205: ok 10930 # correct SSSR count
205: ok 10931 # ring membership passed
205: ok 10932 # correct SSSR count
205: ok 10933 # ring membership passed
205: ok 10934 # correct SSSR count
205: ok 10935 # ring membership passed
205: ok 10936 # correct ring bond data
205: ok 10937 # correct ring bond data
205: ok 10938 # correct ring bond data
205: ok 10939 # correct ring bond data
205: ok 10940 # correct ring bond data
205: ok 10941 # correct ring bond data
205: ok 10942 # correct ring bond data
205: ok 10943 # correct ring bond data
205: ok 10944 # correct ring bond data
205: ok 10945 # correct ring bond data
205: ok 10946 # correct ring bond data
205: ok 10947 # correct ring bond data
205: ok 10948 # correct ring bond data
205: ok 10949 # correct ring bond data
205: ok 10950 # correct ring bond data
205: ok 10951 # correct ring bond data
205: ok 10952 # correct ring bond data
205: ok 10953 # correct ring bond data
205: ok 10954 # correct ring bond data
205: ok 10955 # correct ring bond data
205: ok 10956 # correct ring bond data
205: ok 10957 # correct ring bond data
205: ok 10958 # correct ring bond data
205: ok 10959 # correct ring bond data
205: ok 10960 # correct ring bond data
205: ok 10961 # correct ring bond data
205: ok 10962 # correct ring bond data
205: ok 10963 # correct ring bond data
205: ok 10964 # correct ring bond data
205: ok 10965 # correct ring bond data
205: ok 10966 # correct ring bond data
205: ok 10967 # correct ring bond data
205: ok 10968 # correct ring bond data
205: ok 10969 # correct ring bond data
205: ok 10970 # correct ring bond data
205: ok 10971 # correct ring bond data
205: ok 10972 # correct ring bond data
205: ok 10973 # correct ring bond data
205: ok 10974 # SSSR size matches reference
205: ok 10975 # correct SSSR count
205: ok 10976 # ring membership passed
205: ok 10977 # correct SSSR count
205: ok 10978 # ring membership passed
205: ok 10979 # correct SSSR count
205: ok 10980 # ring membership passed
205: ok 10981 # correct SSSR count
205: ok 10982 # ring membership passed
205: ok 10983 # correct SSSR count
205: ok 10984 # ring membership passed
205: ok 10985 # correct SSSR count
205: ok 10986 # ring membership passed
205: ok 10987 # correct SSSR count
205: ok 10988 # ring membership passed
205: ok 10989 # correct SSSR count
205: ok 10990 # ring membership passed
205: ok 10991 # correct SSSR count
205: ok 10992 # ring membership passed
205: ok 10993 # correct SSSR count
205: ok 10994 # ring membership passed
205: ok 10995 # correct SSSR count
205: ok 10996 # ring membership passed
205: ok 10997 # correct SSSR count
205: ok 10998 # ring membership passed
205: ok 10999 # correct SSSR count
205: ok 11000 # ring membership passed
205: ok 11001 # correct SSSR count
205: ok 11002 # ring membership passed
205: ok 11003 # correct SSSR count
205: ok 11004 # ring membership passed
205: ok 11005 # correct SSSR count
205: ok 11006 # ring membership passed
205: ok 11007 # correct SSSR count
205: ok 11008 # ring membership passed
205: ok 11009 # correct SSSR count
205: ok 11010 # ring membership passed
205: ok 11011 # correct SSSR count
205: ok 11012 # ring membership passed
205: ok 11013 # correct SSSR count
205: ok 11014 # ring membership passed
205: ok 11015 # correct SSSR count
205: ok 11016 # ring membership passed
205: ok 11017 # correct SSSR count
205: ok 11018 # ring membership passed
205: ok 11019 # correct SSSR count
205: ok 11020 # ring membership passed
205: ok 11021 # correct SSSR count
205: ok 11022 # ring membership passed
205: ok 11023 # correct SSSR count
205: ok 11024 # ring membership passed
205: ok 11025 # correct SSSR count
205: ok 11026 # ring membership passed
205: ok 11027 # correct SSSR count
205: ok 11028 # ring membership passed
205: ok 11029 # correct SSSR count
205: ok 11030 # ring membership passed
205: ok 11031 # correct SSSR count
205: ok 11032 # ring membership passed
205: ok 11033 # correct SSSR count
205: ok 11034 # ring membership passed
205: ok 11035 # correct SSSR count
205: ok 11036 # ring membership passed
205: ok 11037 # correct SSSR count
205: ok 11038 # ring membership passed
205: ok 11039 # correct SSSR count
205: ok 11040 # ring membership passed
205: ok 11041 # correct SSSR count
205: ok 11042 # ring membership passed
205: ok 11043 # correct SSSR count
205: ok 11044 # ring membership passed
205: ok 11045 # correct SSSR count
205: ok 11046 # ring membership passed
205: ok 11047 # correct ring bond data
205: ok 11048 # correct ring bond data
205: ok 11049 # correct ring bond data
205: ok 11050 # correct ring bond data
205: ok 11051 # correct ring bond data
205: ok 11052 # correct ring bond data
205: ok 11053 # correct ring bond data
205: ok 11054 # correct ring bond data
205: ok 11055 # correct ring bond data
205: ok 11056 # correct ring bond data
205: ok 11057 # correct ring bond data
205: ok 11058 # correct ring bond data
205: ok 11059 # correct ring bond data
205: ok 11060 # correct ring bond data
205: ok 11061 # correct ring bond data
205: ok 11062 # SSSR size matches reference
205: ok 11063 # correct SSSR count
205: ok 11064 # ring membership passed
205: ok 11065 # correct SSSR count
205: ok 11066 # ring membership passed
205: ok 11067 # correct SSSR count
205: ok 11068 # ring membership passed
205: ok 11069 # correct SSSR count
205: ok 11070 # ring membership passed
205: ok 11071 # correct SSSR count
205: ok 11072 # ring membership passed
205: ok 11073 # correct SSSR count
205: ok 11074 # ring membership passed
205: ok 11075 # correct SSSR count
205: ok 11076 # ring membership passed
205: ok 11077 # correct SSSR count
205: ok 11078 # ring membership passed
205: ok 11079 # correct SSSR count
205: ok 11080 # ring membership passed
205: ok 11081 # correct SSSR count
205: ok 11082 # ring membership passed
205: ok 11083 # correct SSSR count
205: ok 11084 # ring membership passed
205: ok 11085 # correct SSSR count
205: ok 11086 # ring membership passed
205: ok 11087 # correct SSSR count
205: ok 11088 # ring membership passed
205: ok 11089 # correct SSSR count
205: ok 11090 # ring membership passed
205: ok 11091 # correct ring bond data
205: ok 11092 # correct ring bond data
205: ok 11093 # correct ring bond data
205: ok 11094 # correct ring bond data
205: ok 11095 # correct ring bond data
205: ok 11096 # correct ring bond data
205: ok 11097 # correct ring bond data
205: ok 11098 # correct ring bond data
205: ok 11099 # correct ring bond data
205: ok 11100 # correct ring bond data
205: ok 11101 # correct ring bond data
205: ok 11102 # correct ring bond data
205: ok 11103 # correct ring bond data
205: ok 11104 # correct ring bond data
205: ok 11105 # correct ring bond data
205: ok 11106 # correct ring bond data
205: ok 11107 # correct ring bond data
205: ok 11108 # correct ring bond data
205: ok 11109 # correct ring bond data
205: ok 11110 # correct ring bond data
205: ok 11111 # correct ring bond data
205: ok 11112 # correct ring bond data
205: ok 11113 # correct ring bond data
205: ok 11114 # correct ring bond data
205: ok 11115 # correct ring bond data
205: ok 11116 # SSSR size matches reference
205: ok 11117 # correct SSSR count
205: ok 11118 # ring membership passed
205: ok 11119 # correct SSSR count
205: ok 11120 # ring membership passed
205: ok 11121 # correct SSSR count
205: ok 11122 # ring membership passed
205: ok 11123 # correct SSSR count
205: ok 11124 # ring membership passed
205: ok 11125 # correct SSSR count
205: ok 11126 # ring membership passed
205: ok 11127 # correct SSSR count
205: ok 11128 # ring membership passed
205: ok 11129 # correct SSSR count
205: ok 11130 # ring membership passed
205: ok 11131 # correct SSSR count
205: ok 11132 # ring membership passed
205: ok 11133 # correct SSSR count
205: ok 11134 # ring membership passed
205: ok 11135 # correct SSSR count
205: ok 11136 # ring membership passed
205: ok 11137 # correct SSSR count
205: ok 11138 # ring membership passed
205: ok 11139 # correct SSSR count
205: ok 11140 # ring membership passed
205: ok 11141 # correct SSSR count
205: ok 11142 # ring membership passed
205: ok 11143 # correct SSSR count
205: ok 11144 # ring membership passed
205: ok 11145 # correct SSSR count
205: ok 11146 # ring membership passed
205: ok 11147 # correct SSSR count
205: ok 11148 # ring membership passed
205: ok 11149 # correct SSSR count
205: ok 11150 # ring membership passed
205: ok 11151 # correct SSSR count
205: ok 11152 # ring membership passed
205: ok 11153 # correct SSSR count
205: ok 11154 # ring membership passed
205: ok 11155 # correct SSSR count
205: ok 11156 # ring membership passed
205: ok 11157 # correct SSSR count
205: ok 11158 # ring membership passed
205: ok 11159 # correct SSSR count
205: ok 11160 # ring membership passed
205: ok 11161 # correct SSSR count
205: ok 11162 # ring membership passed
205: ok 11163 # correct ring bond data
205: ok 11164 # correct ring bond data
205: ok 11165 # correct ring bond data
205: ok 11166 # correct ring bond data
205: ok 11167 # correct ring bond data
205: ok 11168 # correct ring bond data
205: ok 11169 # correct ring bond data
205: ok 11170 # correct ring bond data
205: ok 11171 # correct ring bond data
205: ok 11172 # correct ring bond data
205: ok 11173 # correct ring bond data
205: ok 11174 # correct ring bond data
205: ok 11175 # correct ring bond data
205: ok 11176 # correct ring bond data
205: ok 11177 # correct ring bond data
205: ok 11178 # correct ring bond data
205: ok 11179 # correct ring bond data
205: ok 11180 # correct ring bond data
205: ok 11181 # correct ring bond data
205: ok 11182 # correct ring bond data
205: ok 11183 # SSSR size matches reference
205: ok 11184 # correct SSSR count
205: ok 11185 # ring membership passed
205: ok 11186 # correct SSSR count
205: ok 11187 # ring membership passed
205: ok 11188 # correct SSSR count
205: ok 11189 # ring membership passed
205: ok 11190 # correct SSSR count
205: ok 11191 # ring membership passed
205: ok 11192 # correct SSSR count
205: ok 11193 # ring membership passed
205: ok 11194 # correct SSSR count
205: ok 11195 # ring membership passed
205: ok 11196 # correct SSSR count
205: ok 11197 # ring membership passed
205: ok 11198 # correct SSSR count
205: ok 11199 # ring membership passed
205: ok 11200 # correct SSSR count
205: ok 11201 # ring membership passed
205: ok 11202 # correct SSSR count
205: ok 11203 # ring membership passed
205: ok 11204 # correct SSSR count
205: ok 11205 # ring membership passed
205: ok 11206 # correct SSSR count
205: ok 11207 # ring membership passed
205: ok 11208 # correct SSSR count
205: ok 11209 # ring membership passed
205: ok 11210 # correct SSSR count
205: ok 11211 # ring membership passed
205: ok 11212 # correct SSSR count
205: ok 11213 # ring membership passed
205: ok 11214 # correct SSSR count
205: ok 11215 # ring membership passed
205: ok 11216 # correct SSSR count
205: ok 11217 # ring membership passed
205: ok 11218 # correct SSSR count
205: ok 11219 # ring membership passed
205: ok 11220 # correct ring bond data
205: ok 11221 # correct ring bond data
205: ok 11222 # correct ring bond data
205: ok 11223 # correct ring bond data
205: ok 11224 # correct ring bond data
205: ok 11225 # correct ring bond data
205: ok 11226 # correct ring bond data
205: ok 11227 # correct ring bond data
205: ok 11228 # correct ring bond data
205: ok 11229 # correct ring bond data
205: ok 11230 # correct ring bond data
205: ok 11231 # correct ring bond data
205: ok 11232 # correct ring bond data
205: ok 11233 # correct ring bond data
205: ok 11234 # correct ring bond data
205: ok 11235 # correct ring bond data
205: ok 11236 # correct ring bond data
205: ok 11237 # correct ring bond data
205: ok 11238 # correct ring bond data
205: ok 11239 # correct ring bond data
205: ok 11240 # SSSR size matches reference
205: ok 11241 # correct SSSR count
205: ok 11242 # ring membership passed
205: ok 11243 # correct SSSR count
205: ok 11244 # ring membership passed
205: ok 11245 # correct SSSR count
205: ok 11246 # ring membership passed
205: ok 11247 # correct SSSR count
205: ok 11248 # ring membership passed
205: ok 11249 # correct SSSR count
205: ok 11250 # ring membership passed
205: ok 11251 # correct SSSR count
205: ok 11252 # ring membership passed
205: ok 11253 # correct SSSR count
205: ok 11254 # ring membership passed
205: ok 11255 # correct SSSR count
205: ok 11256 # ring membership passed
205: ok 11257 # correct SSSR count
205: ok 11258 # ring membership passed
205: ok 11259 # correct SSSR count
205: ok 11260 # ring membership passed
205: ok 11261 # correct SSSR count
205: ok 11262 # ring membership passed
205: ok 11263 # correct SSSR count
205: ok 11264 # ring membership passed
205: ok 11265 # correct SSSR count
205: ok 11266 # ring membership passed
205: ok 11267 # correct SSSR count
205: ok 11268 # ring membership passed
205: ok 11269 # correct SSSR count
205: ok 11270 # ring membership passed
205: ok 11271 # correct SSSR count
205: ok 11272 # ring membership passed
205: ok 11273 # correct SSSR count
205: ok 11274 # ring membership passed
205: ok 11275 # correct SSSR count
205: ok 11276 # ring membership passed
205: ok 11277 # correct ring bond data
205: ok 11278 # correct ring bond data
205: ok 11279 # correct ring bond data
205: ok 11280 # correct ring bond data
205: ok 11281 # correct ring bond data
205: ok 11282 # correct ring bond data
205: ok 11283 # correct ring bond data
205: ok 11284 # correct ring bond data
205: ok 11285 # correct ring bond data
205: ok 11286 # correct ring bond data
205: ok 11287 # correct ring bond data
205: ok 11288 # correct ring bond data
205: ok 11289 # correct ring bond data
205: ok 11290 # correct ring bond data
205: ok 11291 # correct ring bond data
205: ok 11292 # correct ring bond data
205: ok 11293 # correct ring bond data
205: ok 11294 # SSSR size matches reference
205: ok 11295 # correct SSSR count
205: ok 11296 # ring membership passed
205: ok 11297 # correct SSSR count
205: ok 11298 # ring membership passed
205: ok 11299 # correct SSSR count
205: ok 11300 # ring membership passed
205: ok 11301 # correct SSSR count
205: ok 11302 # ring membership passed
205: ok 11303 # correct SSSR count
205: ok 11304 # ring membership passed
205: ok 11305 # correct SSSR count
205: ok 11306 # ring membership passed
205: ok 11307 # correct SSSR count
205: ok 11308 # ring membership passed
205: ok 11309 # correct SSSR count
205: ok 11310 # ring membership passed
205: ok 11311 # correct SSSR count
205: ok 11312 # ring membership passed
205: ok 11313 # correct SSSR count
205: ok 11314 # ring membership passed
205: ok 11315 # correct SSSR count
205: ok 11316 # ring membership passed
205: ok 11317 # correct SSSR count
205: ok 11318 # ring membership passed
205: ok 11319 # correct SSSR count
205: ok 11320 # ring membership passed
205: ok 11321 # correct SSSR count
205: ok 11322 # ring membership passed
205: ok 11323 # correct SSSR count
205: ok 11324 # ring membership passed
205: ok 11325 # correct SSSR count
205: ok 11326 # ring membership passed
205: ok 11327 # correct SSSR count
205: ok 11328 # ring membership passed
205: ok 11329 # correct ring bond data
205: ok 11330 # correct ring bond data
205: ok 11331 # correct ring bond data
205: ok 11332 # correct ring bond data
205: ok 11333 # correct ring bond data
205: ok 11334 # correct ring bond data
205: ok 11335 # correct ring bond data
205: ok 11336 # correct ring bond data
205: ok 11337 # correct ring bond data
205: ok 11338 # correct ring bond data
205: ok 11339 # correct ring bond data
205: ok 11340 # correct ring bond data
205: ok 11341 # correct ring bond data
205: ok 11342 # correct ring bond data
205: ok 11343 # correct ring bond data
205: ok 11344 # correct ring bond data
205: ok 11345 # correct ring bond data
205: ok 11346 # correct ring bond data
205: ok 11347 # correct ring bond data
205: ok 11348 # correct ring bond data
205: ok 11349 # correct ring bond data
205: ok 11350 # correct ring bond data
205: ok 11351 # correct ring bond data
205: ok 11352 # correct ring bond data
205: ok 11353 # correct ring bond data
205: ok 11354 # correct ring bond data
205: ok 11355 # correct ring bond data
205: ok 11356 # correct ring bond data
205: ok 11357 # correct ring bond data
205: ok 11358 # correct ring bond data
205: ok 11359 # correct ring bond data
205: ok 11360 # SSSR size matches reference
205: ok 11361 # correct SSSR count
205: ok 11362 # ring membership passed
205: ok 11363 # correct SSSR count
205: ok 11364 # ring membership passed
205: ok 11365 # correct SSSR count
205: ok 11366 # ring membership passed
205: ok 11367 # correct SSSR count
205: ok 11368 # ring membership passed
205: ok 11369 # correct SSSR count
205: ok 11370 # ring membership passed
205: ok 11371 # correct SSSR count
205: ok 11372 # ring membership passed
205: ok 11373 # correct SSSR count
205: ok 11374 # ring membership passed
205: ok 11375 # correct SSSR count
205: ok 11376 # ring membership passed
205: ok 11377 # correct SSSR count
205: ok 11378 # ring membership passed
205: ok 11379 # correct SSSR count
205: ok 11380 # ring membership passed
205: ok 11381 # correct SSSR count
205: ok 11382 # ring membership passed
205: ok 11383 # correct SSSR count
205: ok 11384 # ring membership passed
205: ok 11385 # correct SSSR count
205: ok 11386 # ring membership passed
205: ok 11387 # correct SSSR count
205: ok 11388 # ring membership passed
205: ok 11389 # correct SSSR count
205: ok 11390 # ring membership passed
205: ok 11391 # correct SSSR count
205: ok 11392 # ring membership passed
205: ok 11393 # correct SSSR count
205: ok 11394 # ring membership passed
205: ok 11395 # correct SSSR count
205: ok 11396 # ring membership passed
205: ok 11397 # correct SSSR count
205: ok 11398 # ring membership passed
205: ok 11399 # correct SSSR count
205: ok 11400 # ring membership passed
205: ok 11401 # correct SSSR count
205: ok 11402 # ring membership passed
205: ok 11403 # correct SSSR count
205: ok 11404 # ring membership passed
205: ok 11405 # correct SSSR count
205: ok 11406 # ring membership passed
205: ok 11407 # correct SSSR count
205: ok 11408 # ring membership passed
205: ok 11409 # correct SSSR count
205: ok 11410 # ring membership passed
205: ok 11411 # correct SSSR count
205: ok 11412 # ring membership passed
205: ok 11413 # correct SSSR count
205: ok 11414 # ring membership passed
205: ok 11415 # correct SSSR count
205: ok 11416 # ring membership passed
205: ok 11417 # correct SSSR count
205: ok 11418 # ring membership passed
205: ok 11419 # correct ring bond data
205: ok 11420 # correct ring bond data
205: ok 11421 # correct ring bond data
205: ok 11422 # correct ring bond data
205: ok 11423 # correct ring bond data
205: ok 11424 # correct ring bond data
205: ok 11425 # correct ring bond data
205: ok 11426 # correct ring bond data
205: ok 11427 # correct ring bond data
205: ok 11428 # correct ring bond data
205: ok 11429 # correct ring bond data
205: ok 11430 # correct ring bond data
205: ok 11431 # correct ring bond data
205: ok 11432 # correct ring bond data
205: ok 11433 # correct ring bond data
205: ok 11434 # correct ring bond data
205: ok 11435 # correct ring bond data
205: ok 11436 # correct ring bond data
205: ok 11437 # correct ring bond data
205: ok 11438 # SSSR size matches reference
205: ok 11439 # correct SSSR count
205: ok 11440 # ring membership passed
205: ok 11441 # correct SSSR count
205: ok 11442 # ring membership passed
205: ok 11443 # correct SSSR count
205: ok 11444 # ring membership passed
205: ok 11445 # correct SSSR count
205: ok 11446 # ring membership passed
205: ok 11447 # correct SSSR count
205: ok 11448 # ring membership passed
205: ok 11449 # correct SSSR count
205: ok 11450 # ring membership passed
205: ok 11451 # correct SSSR count
205: ok 11452 # ring membership passed
205: ok 11453 # correct SSSR count
205: ok 11454 # ring membership passed
205: ok 11455 # correct SSSR count
205: ok 11456 # ring membership passed
205: ok 11457 # correct SSSR count
205: ok 11458 # ring membership passed
205: ok 11459 # correct SSSR count
205: ok 11460 # ring membership passed
205: ok 11461 # correct SSSR count
205: ok 11462 # ring membership passed
205: ok 11463 # correct SSSR count
205: ok 11464 # ring membership passed
205: ok 11465 # correct SSSR count
205: ok 11466 # ring membership passed
205: ok 11467 # correct SSSR count
205: ok 11468 # ring membership passed
205: ok 11469 # correct SSSR count
205: ok 11470 # ring membership passed
205: ok 11471 # correct SSSR count
205: ok 11472 # ring membership passed
205: ok 11473 # correct SSSR count
205: ok 11474 # ring membership passed
205: ok 11475 # correct ring bond data
205: ok 11476 # correct ring bond data
205: ok 11477 # correct ring bond data
205: ok 11478 # correct ring bond data
205: ok 11479 # correct ring bond data
205: ok 11480 # correct ring bond data
205: ok 11481 # correct ring bond data
205: ok 11482 # correct ring bond data
205: ok 11483 # correct ring bond data
205: ok 11484 # correct ring bond data
205: ok 11485 # correct ring bond data
205: ok 11486 # correct ring bond data
205: ok 11487 # correct ring bond data
205: ok 11488 # correct ring bond data
205: ok 11489 # correct ring bond data
205: ok 11490 # correct ring bond data
205: ok 11491 # correct ring bond data
205: ok 11492 # correct ring bond data
205: ok 11493 # correct ring bond data
205: ok 11494 # correct ring bond data
205: ok 11495 # SSSR size matches reference
205: ok 11496 # correct SSSR count
205: ok 11497 # ring membership passed
205: ok 11498 # correct SSSR count
205: ok 11499 # ring membership passed
205: ok 11500 # correct SSSR count
205: ok 11501 # ring membership passed
205: ok 11502 # correct SSSR count
205: ok 11503 # ring membership passed
205: ok 11504 # correct SSSR count
205: ok 11505 # ring membership passed
205: ok 11506 # correct SSSR count
205: ok 11507 # ring membership passed
205: ok 11508 # correct SSSR count
205: ok 11509 # ring membership passed
205: ok 11510 # correct SSSR count
205: ok 11511 # ring membership passed
205: ok 11512 # correct SSSR count
205: ok 11513 # ring membership passed
205: ok 11514 # correct SSSR count
205: ok 11515 # ring membership passed
205: ok 11516 # correct SSSR count
205: ok 11517 # ring membership passed
205: ok 11518 # correct SSSR count
205: ok 11519 # ring membership passed
205: ok 11520 # correct SSSR count
205: ok 11521 # ring membership passed
205: ok 11522 # correct SSSR count
205: ok 11523 # ring membership passed
205: ok 11524 # correct SSSR count
205: ok 11525 # ring membership passed
205: ok 11526 # correct SSSR count
205: ok 11527 # ring membership passed
205: ok 11528 # correct SSSR count
205: ok 11529 # ring membership passed
205: ok 11530 # correct SSSR count
205: ok 11531 # ring membership passed
205: ok 11532 # correct SSSR count
205: ok 11533 # ring membership passed
205: ok 11534 # correct ring bond data
205: ok 11535 # correct ring bond data
205: ok 11536 # correct ring bond data
205: ok 11537 # correct ring bond data
205: ok 11538 # correct ring bond data
205: ok 11539 # correct ring bond data
205: ok 11540 # correct ring bond data
205: ok 11541 # correct ring bond data
205: ok 11542 # correct ring bond data
205: ok 11543 # correct ring bond data
205: ok 11544 # correct ring bond data
205: ok 11545 # correct ring bond data
205: ok 11546 # correct ring bond data
205: ok 11547 # correct ring bond data
205: ok 11548 # correct ring bond data
205: ok 11549 # correct ring bond data
205: ok 11550 # correct ring bond data
205: ok 11551 # correct ring bond data
205: ok 11552 # correct ring bond data
205: ok 11553 # correct ring bond data
205: ok 11554 # correct ring bond data
205: ok 11555 # SSSR size matches reference
205: ok 11556 # correct SSSR count
205: ok 11557 # ring membership passed
205: ok 11558 # correct SSSR count
205: ok 11559 # ring membership passed
205: ok 11560 # correct SSSR count
205: ok 11561 # ring membership passed
205: ok 11562 # correct SSSR count
205: ok 11563 # ring membership passed
205: ok 11564 # correct SSSR count
205: ok 11565 # ring membership passed
205: ok 11566 # correct SSSR count
205: ok 11567 # ring membership passed
205: ok 11568 # correct SSSR count
205: ok 11569 # ring membership passed
205: ok 11570 # correct SSSR count
205: ok 11571 # ring membership passed
205: ok 11572 # correct SSSR count
205: ok 11573 # ring membership passed
205: ok 11574 # correct SSSR count
205: ok 11575 # ring membership passed
205: ok 11576 # correct SSSR count
205: ok 11577 # ring membership passed
205: ok 11578 # correct SSSR count
205: ok 11579 # ring membership passed
205: ok 11580 # correct SSSR count
205: ok 11581 # ring membership passed
205: ok 11582 # correct SSSR count
205: ok 11583 # ring membership passed
205: ok 11584 # correct SSSR count
205: ok 11585 # ring membership passed
205: ok 11586 # correct SSSR count
205: ok 11587 # ring membership passed
205: ok 11588 # correct SSSR count
205: ok 11589 # ring membership passed
205: ok 11590 # correct SSSR count
205: ok 11591 # ring membership passed
205: ok 11592 # correct SSSR count
205: ok 11593 # ring membership passed
205: ok 11594 # correct SSSR count
205: ok 11595 # ring membership passed
205: ok 11596 # correct ring bond data
205: ok 11597 # correct ring bond data
205: ok 11598 # correct ring bond data
205: ok 11599 # correct ring bond data
205: ok 11600 # correct ring bond data
205: ok 11601 # correct ring bond data
205: ok 11602 # correct ring bond data
205: ok 11603 # correct ring bond data
205: ok 11604 # correct ring bond data
205: ok 11605 # correct ring bond data
205: ok 11606 # correct ring bond data
205: ok 11607 # correct ring bond data
205: ok 11608 # SSSR size matches reference
205: ok 11609 # correct SSSR count
205: ok 11610 # ring membership passed
205: ok 11611 # correct SSSR count
205: ok 11612 # ring membership passed
205: ok 11613 # correct SSSR count
205: ok 11614 # ring membership passed
205: ok 11615 # correct SSSR count
205: ok 11616 # ring membership passed
205: ok 11617 # correct SSSR count
205: ok 11618 # ring membership passed
205: ok 11619 # correct SSSR count
205: ok 11620 # ring membership passed
205: ok 11621 # correct SSSR count
205: ok 11622 # ring membership passed
205: ok 11623 # correct SSSR count
205: ok 11624 # ring membership passed
205: ok 11625 # correct SSSR count
205: ok 11626 # ring membership passed
205: ok 11627 # correct SSSR count
205: ok 11628 # ring membership passed
205: ok 11629 # correct SSSR count
205: ok 11630 # ring membership passed
205: ok 11631 # correct ring bond data
205: ok 11632 # correct ring bond data
205: ok 11633 # correct ring bond data
205: ok 11634 # correct ring bond data
205: ok 11635 # correct ring bond data
205: ok 11636 # correct ring bond data
205: ok 11637 # correct ring bond data
205: ok 11638 # correct ring bond data
205: ok 11639 # correct ring bond data
205: ok 11640 # correct ring bond data
205: ok 11641 # correct ring bond data
205: ok 11642 # correct ring bond data
205: ok 11643 # correct ring bond data
205: ok 11644 # correct ring bond data
205: ok 11645 # correct ring bond data
205: ok 11646 # correct ring bond data
205: ok 11647 # correct ring bond data
205: ok 11648 # correct ring bond data
205: ok 11649 # correct ring bond data
205: ok 11650 # correct ring bond data
205: ok 11651 # SSSR size matches reference
205: ok 11652 # correct SSSR count
205: ok 11653 # ring membership passed
205: ok 11654 # correct SSSR count
205: ok 11655 # ring membership passed
205: ok 11656 # correct SSSR count
205: ok 11657 # ring membership passed
205: ok 11658 # correct SSSR count
205: ok 11659 # ring membership passed
205: ok 11660 # correct SSSR count
205: ok 11661 # ring membership passed
205: ok 11662 # correct SSSR count
205: ok 11663 # ring membership passed
205: ok 11664 # correct SSSR count
205: ok 11665 # ring membership passed
205: ok 11666 # correct SSSR count
205: ok 11667 # ring membership passed
205: ok 11668 # correct SSSR count
205: ok 11669 # ring membership passed
205: ok 11670 # correct SSSR count
205: ok 11671 # ring membership passed
205: ok 11672 # correct SSSR count
205: ok 11673 # ring membership passed
205: ok 11674 # correct SSSR count
205: ok 11675 # ring membership passed
205: ok 11676 # correct SSSR count
205: ok 11677 # ring membership passed
205: ok 11678 # correct SSSR count
205: ok 11679 # ring membership passed
205: ok 11680 # correct SSSR count
205: ok 11681 # ring membership passed
205: ok 11682 # correct SSSR count
205: ok 11683 # ring membership passed
205: ok 11684 # correct SSSR count
205: ok 11685 # ring membership passed
205: ok 11686 # correct SSSR count
205: ok 11687 # ring membership passed
205: ok 11688 # correct SSSR count
205: ok 11689 # ring membership passed
205: ok 11690 # correct ring bond data
205: ok 11691 # correct ring bond data
205: ok 11692 # correct ring bond data
205: ok 11693 # correct ring bond data
205: ok 11694 # correct ring bond data
205: ok 11695 # correct ring bond data
205: ok 11696 # correct ring bond data
205: ok 11697 # correct ring bond data
205: ok 11698 # correct ring bond data
205: ok 11699 # correct ring bond data
205: ok 11700 # correct ring bond data
205: ok 11701 # correct ring bond data
205: ok 11702 # correct ring bond data
205: ok 11703 # SSSR size matches reference
205: ok 11704 # correct SSSR count
205: ok 11705 # ring membership passed
205: ok 11706 # correct SSSR count
205: ok 11707 # ring membership passed
205: ok 11708 # correct SSSR count
205: ok 11709 # ring membership passed
205: ok 11710 # correct SSSR count
205: ok 11711 # ring membership passed
205: ok 11712 # correct SSSR count
205: ok 11713 # ring membership passed
205: ok 11714 # correct SSSR count
205: ok 11715 # ring membership passed
205: ok 11716 # correct SSSR count
205: ok 11717 # ring membership passed
205: ok 11718 # correct SSSR count
205: ok 11719 # ring membership passed
205: ok 11720 # correct SSSR count
205: ok 11721 # ring membership passed
205: ok 11722 # correct SSSR count
205: ok 11723 # ring membership passed
205: ok 11724 # correct SSSR count
205: ok 11725 # ring membership passed
205: ok 11726 # correct SSSR count
205: ok 11727 # ring membership passed
205: ok 11728 # correct ring bond data
205: ok 11729 # correct ring bond data
205: ok 11730 # correct ring bond data
205: ok 11731 # correct ring bond data
205: ok 11732 # correct ring bond data
205: ok 11733 # correct ring bond data
205: ok 11734 # correct ring bond data
205: ok 11735 # correct ring bond data
205: ok 11736 # correct ring bond data
205: ok 11737 # correct ring bond data
205: ok 11738 # correct ring bond data
205: ok 11739 # correct ring bond data
205: ok 11740 # correct ring bond data
205: ok 11741 # correct ring bond data
205: ok 11742 # correct ring bond data
205: ok 11743 # correct ring bond data
205: ok 11744 # correct ring bond data
205: ok 11745 # correct ring bond data
205: ok 11746 # correct ring bond data
205: ok 11747 # correct ring bond data
205: ok 11748 # correct ring bond data
205: ok 11749 # correct ring bond data
205: ok 11750 # correct ring bond data
205: ok 11751 # correct ring bond data
205: ok 11752 # correct ring bond data
205: ok 11753 # correct ring bond data
205: ok 11754 # correct ring bond data
205: ok 11755 # correct ring bond data
205: ok 11756 # correct ring bond data
205: ok 11757 # SSSR size matches reference
205: ok 11758 # correct SSSR count
205: ok 11759 # ring membership passed
205: ok 11760 # correct SSSR count
205: ok 11761 # ring membership passed
205: ok 11762 # correct SSSR count
205: ok 11763 # ring membership passed
205: ok 11764 # correct SSSR count
205: ok 11765 # ring membership passed
205: ok 11766 # correct SSSR count
205: ok 11767 # ring membership passed
205: ok 11768 # correct SSSR count
205: ok 11769 # ring membership passed
205: ok 11770 # correct SSSR count
205: ok 11771 # ring membership passed
205: ok 11772 # correct SSSR count
205: ok 11773 # ring membership passed
205: ok 11774 # correct SSSR count
205: ok 11775 # ring membership passed
205: ok 11776 # correct SSSR count
205: ok 11777 # ring membership passed
205: ok 11778 # correct SSSR count
205: ok 11779 # ring membership passed
205: ok 11780 # correct SSSR count
205: ok 11781 # ring membership passed
205: ok 11782 # correct SSSR count
205: ok 11783 # ring membership passed
205: ok 11784 # correct SSSR count
205: ok 11785 # ring membership passed
205: ok 11786 # correct SSSR count
205: ok 11787 # ring membership passed
205: ok 11788 # correct SSSR count
205: ok 11789 # ring membership passed
205: ok 11790 # correct SSSR count
205: ok 11791 # ring membership passed
205: ok 11792 # correct SSSR count
205: ok 11793 # ring membership passed
205: ok 11794 # correct SSSR count
205: ok 11795 # ring membership passed
205: ok 11796 # correct SSSR count
205: ok 11797 # ring membership passed
205: ok 11798 # correct SSSR count
205: ok 11799 # ring membership passed
205: ok 11800 # correct SSSR count
205: ok 11801 # ring membership passed
205: ok 11802 # correct SSSR count
205: ok 11803 # ring membership passed
205: ok 11804 # correct SSSR count
205: ok 11805 # ring membership passed
205: ok 11806 # correct SSSR count
205: ok 11807 # ring membership passed
205: ok 11808 # correct SSSR count
205: ok 11809 # ring membership passed
205: ok 11810 # correct ring bond data
205: ok 11811 # correct ring bond data
205: ok 11812 # correct ring bond data
205: ok 11813 # correct ring bond data
205: ok 11814 # correct ring bond data
205: ok 11815 # correct ring bond data
205: ok 11816 # correct ring bond data
205: ok 11817 # correct ring bond data
205: ok 11818 # correct ring bond data
205: ok 11819 # correct ring bond data
205: ok 11820 # correct ring bond data
205: ok 11821 # correct ring bond data
205: ok 11822 # correct ring bond data
205: ok 11823 # correct ring bond data
205: ok 11824 # correct ring bond data
205: ok 11825 # correct ring bond data
205: ok 11826 # correct ring bond data
205: ok 11827 # correct ring bond data
205: ok 11828 # correct ring bond data
205: ok 11829 # correct ring bond data
205: ok 11830 # correct ring bond data
205: ok 11831 # correct ring bond data
205: ok 11832 # correct ring bond data
205: ok 11833 # correct ring bond data
205: ok 11834 # correct ring bond data
205: ok 11835 # correct ring bond data
205: ok 11836 # correct ring bond data
205: ok 11837 # correct ring bond data
205: ok 11838 # correct ring bond data
205: ok 11839 # correct ring bond data
205: ok 11840 # correct ring bond data
205: ok 11841 # SSSR size matches reference
205: ok 11842 # correct SSSR count
205: ok 11843 # ring membership passed
205: ok 11844 # correct SSSR count
205: ok 11845 # ring membership passed
205: ok 11846 # correct SSSR count
205: ok 11847 # ring membership passed
205: ok 11848 # correct SSSR count
205: ok 11849 # ring membership passed
205: ok 11850 # correct SSSR count
205: ok 11851 # ring membership passed
205: ok 11852 # correct SSSR count
205: ok 11853 # ring membership passed
205: ok 11854 # correct SSSR count
205: ok 11855 # ring membership passed
205: ok 11856 # correct SSSR count
205: ok 11857 # ring membership passed
205: ok 11858 # correct SSSR count
205: ok 11859 # ring membership passed
205: ok 11860 # correct SSSR count
205: ok 11861 # ring membership passed
205: ok 11862 # correct SSSR count
205: ok 11863 # ring membership passed
205: ok 11864 # correct SSSR count
205: ok 11865 # ring membership passed
205: ok 11866 # correct SSSR count
205: ok 11867 # ring membership passed
205: ok 11868 # correct SSSR count
205: ok 11869 # ring membership passed
205: ok 11870 # correct SSSR count
205: ok 11871 # ring membership passed
205: ok 11872 # correct SSSR count
205: ok 11873 # ring membership passed
205: ok 11874 # correct SSSR count
205: ok 11875 # ring membership passed
205: ok 11876 # correct SSSR count
205: ok 11877 # ring membership passed
205: ok 11878 # correct SSSR count
205: ok 11879 # ring membership passed
205: ok 11880 # correct SSSR count
205: ok 11881 # ring membership passed
205: ok 11882 # correct SSSR count
205: ok 11883 # ring membership passed
205: ok 11884 # correct SSSR count
205: ok 11885 # ring membership passed
205: ok 11886 # correct SSSR count
205: ok 11887 # ring membership passed
205: ok 11888 # correct SSSR count
205: ok 11889 # ring membership passed
205: ok 11890 # correct SSSR count
205: ok 11891 # ring membership passed
205: ok 11892 # correct SSSR count
205: ok 11893 # ring membership passed
205: ok 11894 # correct SSSR count
205: ok 11895 # ring membership passed
205: ok 11896 # correct SSSR count
205: ok 11897 # ring membership passed
205: ok 11898 # correct SSSR count
205: ok 11899 # ring membership passed
205: ok 11900 # correct ring bond data
205: ok 11901 # correct ring bond data
205: ok 11902 # correct ring bond data
205: ok 11903 # correct ring bond data
205: ok 11904 # correct ring bond data
205: ok 11905 # correct ring bond data
205: ok 11906 # correct ring bond data
205: ok 11907 # correct ring bond data
205: ok 11908 # correct ring bond data
205: ok 11909 # correct ring bond data
205: ok 11910 # correct ring bond data
205: ok 11911 # correct ring bond data
205: ok 11912 # correct ring bond data
205: ok 11913 # correct ring bond data
205: ok 11914 # correct ring bond data
205: ok 11915 # SSSR size matches reference
205: ok 11916 # correct SSSR count
205: ok 11917 # ring membership passed
205: ok 11918 # correct SSSR count
205: ok 11919 # ring membership passed
205: ok 11920 # correct SSSR count
205: ok 11921 # ring membership passed
205: ok 11922 # correct SSSR count
205: ok 11923 # ring membership passed
205: ok 11924 # correct SSSR count
205: ok 11925 # ring membership passed
205: ok 11926 # correct SSSR count
205: ok 11927 # ring membership passed
205: ok 11928 # correct SSSR count
205: ok 11929 # ring membership passed
205: ok 11930 # correct SSSR count
205: ok 11931 # ring membership passed
205: ok 11932 # correct SSSR count
205: ok 11933 # ring membership passed
205: ok 11934 # correct SSSR count
205: ok 11935 # ring membership passed
205: ok 11936 # correct SSSR count
205: ok 11937 # ring membership passed
205: ok 11938 # correct SSSR count
205: ok 11939 # ring membership passed
205: ok 11940 # correct SSSR count
205: ok 11941 # ring membership passed
205: ok 11942 # correct SSSR count
205: ok 11943 # ring membership passed
205: ok 11944 # correct SSSR count
205: ok 11945 # ring membership passed
205: ok 11946 # correct ring bond data
205: ok 11947 # correct ring bond data
205: ok 11948 # correct ring bond data
205: ok 11949 # correct ring bond data
205: ok 11950 # correct ring bond data
205: ok 11951 # correct ring bond data
205: ok 11952 # correct ring bond data
205: ok 11953 # correct ring bond data
205: ok 11954 # correct ring bond data
205: ok 11955 # correct ring bond data
205: ok 11956 # correct ring bond data
205: ok 11957 # correct ring bond data
205: ok 11958 # correct ring bond data
205: ok 11959 # correct ring bond data
205: ok 11960 # correct ring bond data
205: ok 11961 # correct ring bond data
205: ok 11962 # correct ring bond data
205: ok 11963 # correct ring bond data
205: ok 11964 # correct ring bond data
205: ok 11965 # correct ring bond data
205: ok 11966 # correct ring bond data
205: ok 11967 # correct ring bond data
205: ok 11968 # correct ring bond data
205: ok 11969 # correct ring bond data
205: ok 11970 # correct ring bond data
205: ok 11971 # correct ring bond data
205: ok 11972 # correct ring bond data
205: ok 11973 # correct ring bond data
205: ok 11974 # correct ring bond data
205: ok 11975 # correct ring bond data
205: ok 11976 # correct ring bond data
205: ok 11977 # SSSR size matches reference
205: ok 11978 # correct SSSR count
205: ok 11979 # ring membership passed
205: ok 11980 # correct SSSR count
205: ok 11981 # ring membership passed
205: ok 11982 # correct SSSR count
205: ok 11983 # ring membership passed
205: ok 11984 # correct SSSR count
205: ok 11985 # ring membership passed
205: ok 11986 # correct SSSR count
205: ok 11987 # ring membership passed
205: ok 11988 # correct SSSR count
205: ok 11989 # ring membership passed
205: ok 11990 # correct SSSR count
205: ok 11991 # ring membership passed
205: ok 11992 # correct SSSR count
205: ok 11993 # ring membership passed
205: ok 11994 # correct SSSR count
205: ok 11995 # ring membership passed
205: ok 11996 # correct SSSR count
205: ok 11997 # ring membership passed
205: ok 11998 # correct SSSR count
205: ok 11999 # ring membership passed
205: ok 12000 # correct SSSR count
205: ok 12001 # ring membership passed
205: ok 12002 # correct SSSR count
205: ok 12003 # ring membership passed
205: ok 12004 # correct SSSR count
205: ok 12005 # ring membership passed
205: ok 12006 # correct SSSR count
205: ok 12007 # ring membership passed
205: ok 12008 # correct SSSR count
205: ok 12009 # ring membership passed
205: ok 12010 # correct SSSR count
205: ok 12011 # ring membership passed
205: ok 12012 # correct SSSR count
205: ok 12013 # ring membership passed
205: ok 12014 # correct SSSR count
205: ok 12015 # ring membership passed
205: ok 12016 # correct SSSR count
205: ok 12017 # ring membership passed
205: ok 12018 # correct SSSR count
205: ok 12019 # ring membership passed
205: ok 12020 # correct SSSR count
205: ok 12021 # ring membership passed
205: ok 12022 # correct SSSR count
205: ok 12023 # ring membership passed
205: ok 12024 # correct SSSR count
205: ok 12025 # ring membership passed
205: ok 12026 # correct SSSR count
205: ok 12027 # ring membership passed
205: ok 12028 # correct SSSR count
205: ok 12029 # ring membership passed
205: ok 12030 # correct SSSR count
205: ok 12031 # ring membership passed
205: ok 12032 # correct SSSR count
205: ok 12033 # ring membership passed
205: ok 12034 # correct ring bond data
205: ok 12035 # correct ring bond data
205: ok 12036 # correct ring bond data
205: ok 12037 # correct ring bond data
205: ok 12038 # correct ring bond data
205: ok 12039 # correct ring bond data
205: ok 12040 # correct ring bond data
205: ok 12041 # correct ring bond data
205: ok 12042 # correct ring bond data
205: ok 12043 # correct ring bond data
205: ok 12044 # correct ring bond data
205: ok 12045 # correct ring bond data
205: ok 12046 # correct ring bond data
205: ok 12047 # correct ring bond data
205: ok 12048 # correct ring bond data
205: ok 12049 # correct ring bond data
205: ok 12050 # correct ring bond data
205: ok 12051 # SSSR size matches reference
205: ok 12052 # correct SSSR count
205: ok 12053 # ring membership passed
205: ok 12054 # correct SSSR count
205: ok 12055 # ring membership passed
205: ok 12056 # correct SSSR count
205: ok 12057 # ring membership passed
205: ok 12058 # correct SSSR count
205: ok 12059 # ring membership passed
205: ok 12060 # correct SSSR count
205: ok 12061 # ring membership passed
205: ok 12062 # correct SSSR count
205: ok 12063 # ring membership passed
205: ok 12064 # correct SSSR count
205: ok 12065 # ring membership passed
205: ok 12066 # correct SSSR count
205: ok 12067 # ring membership passed
205: ok 12068 # correct SSSR count
205: ok 12069 # ring membership passed
205: ok 12070 # correct SSSR count
205: ok 12071 # ring membership passed
205: ok 12072 # correct SSSR count
205: ok 12073 # ring membership passed
205: ok 12074 # correct SSSR count
205: ok 12075 # ring membership passed
205: ok 12076 # correct SSSR count
205: ok 12077 # ring membership passed
205: ok 12078 # correct SSSR count
205: ok 12079 # ring membership passed
205: ok 12080 # correct SSSR count
205: ok 12081 # ring membership passed
205: ok 12082 # correct SSSR count
205: ok 12083 # ring membership passed
205: ok 12084 # correct SSSR count
205: ok 12085 # ring membership passed
205: ok 12086 # correct ring bond data
205: ok 12087 # correct ring bond data
205: ok 12088 # correct ring bond data
205: ok 12089 # correct ring bond data
205: ok 12090 # correct ring bond data
205: ok 12091 # correct ring bond data
205: ok 12092 # correct ring bond data
205: ok 12093 # correct ring bond data
205: ok 12094 # correct ring bond data
205: ok 12095 # correct ring bond data
205: ok 12096 # correct ring bond data
205: ok 12097 # correct ring bond data
205: ok 12098 # correct ring bond data
205: ok 12099 # correct ring bond data
205: ok 12100 # correct ring bond data
205: ok 12101 # correct ring bond data
205: ok 12102 # correct ring bond data
205: ok 12103 # correct ring bond data
205: ok 12104 # correct ring bond data
205: ok 12105 # correct ring bond data
205: ok 12106 # correct ring bond data
205: ok 12107 # correct ring bond data
205: ok 12108 # correct ring bond data
205: ok 12109 # correct ring bond data
205: ok 12110 # correct ring bond data
205: ok 12111 # correct ring bond data
205: ok 12112 # SSSR size matches reference
205: ok 12113 # correct SSSR count
205: ok 12114 # ring membership passed
205: ok 12115 # correct SSSR count
205: ok 12116 # ring membership passed
205: ok 12117 # correct SSSR count
205: ok 12118 # ring membership passed
205: ok 12119 # correct SSSR count
205: ok 12120 # ring membership passed
205: ok 12121 # correct SSSR count
205: ok 12122 # ring membership passed
205: ok 12123 # correct SSSR count
205: ok 12124 # ring membership passed
205: ok 12125 # correct SSSR count
205: ok 12126 # ring membership passed
205: ok 12127 # correct SSSR count
205: ok 12128 # ring membership passed
205: ok 12129 # correct SSSR count
205: ok 12130 # ring membership passed
205: ok 12131 # correct SSSR count
205: ok 12132 # ring membership passed
205: ok 12133 # correct SSSR count
205: ok 12134 # ring membership passed
205: ok 12135 # correct SSSR count
205: ok 12136 # ring membership passed
205: ok 12137 # correct SSSR count
205: ok 12138 # ring membership passed
205: ok 12139 # correct SSSR count
205: ok 12140 # ring membership passed
205: ok 12141 # correct SSSR count
205: ok 12142 # ring membership passed
205: ok 12143 # correct SSSR count
205: ok 12144 # ring membership passed
205: ok 12145 # correct SSSR count
205: ok 12146 # ring membership passed
205: ok 12147 # correct SSSR count
205: ok 12148 # ring membership passed
205: ok 12149 # correct SSSR count
205: ok 12150 # ring membership passed
205: ok 12151 # correct SSSR count
205: ok 12152 # ring membership passed
205: ok 12153 # correct SSSR count
205: ok 12154 # ring membership passed
205: ok 12155 # correct SSSR count
205: ok 12156 # ring membership passed
205: ok 12157 # correct SSSR count
205: ok 12158 # ring membership passed
205: ok 12159 # correct SSSR count
205: ok 12160 # ring membership passed
205: ok 12161 # correct ring bond data
205: ok 12162 # correct ring bond data
205: ok 12163 # correct ring bond data
205: ok 12164 # correct ring bond data
205: ok 12165 # correct ring bond data
205: ok 12166 # correct ring bond data
205: ok 12167 # correct ring bond data
205: ok 12168 # correct ring bond data
205: ok 12169 # correct ring bond data
205: ok 12170 # correct ring bond data
205: ok 12171 # correct ring bond data
205: ok 12172 # correct ring bond data
205: ok 12173 # correct ring bond data
205: ok 12174 # correct ring bond data
205: ok 12175 # correct ring bond data
205: ok 12176 # correct ring bond data
205: ok 12177 # correct ring bond data
205: ok 12178 # correct ring bond data
205: ok 12179 # correct ring bond data
205: ok 12180 # correct ring bond data
205: ok 12181 # correct ring bond data
205: ok 12182 # correct ring bond data
205: ok 12183 # correct ring bond data
205: ok 12184 # correct ring bond data
205: ok 12185 # correct ring bond data
205: ok 12186 # correct ring bond data
205: ok 12187 # correct ring bond data
205: ok 12188 # correct ring bond data
205: ok 12189 # SSSR size matches reference
205: ok 12190 # correct SSSR count
205: ok 12191 # ring membership passed
205: ok 12192 # correct SSSR count
205: ok 12193 # ring membership passed
205: ok 12194 # correct SSSR count
205: ok 12195 # ring membership passed
205: ok 12196 # correct SSSR count
205: ok 12197 # ring membership passed
205: ok 12198 # correct SSSR count
205: ok 12199 # ring membership passed
205: ok 12200 # correct SSSR count
205: ok 12201 # ring membership passed
205: ok 12202 # correct SSSR count
205: ok 12203 # ring membership passed
205: ok 12204 # correct SSSR count
205: ok 12205 # ring membership passed
205: ok 12206 # correct SSSR count
205: ok 12207 # ring membership passed
205: ok 12208 # correct SSSR count
205: ok 12209 # ring membership passed
205: ok 12210 # correct SSSR count
205: ok 12211 # ring membership passed
205: ok 12212 # correct SSSR count
205: ok 12213 # ring membership passed
205: ok 12214 # correct SSSR count
205: ok 12215 # ring membership passed
205: ok 12216 # correct SSSR count
205: ok 12217 # ring membership passed
205: ok 12218 # correct SSSR count
205: ok 12219 # ring membership passed
205: ok 12220 # correct SSSR count
205: ok 12221 # ring membership passed
205: ok 12222 # correct SSSR count
205: ok 12223 # ring membership passed
205: ok 12224 # correct SSSR count
205: ok 12225 # ring membership passed
205: ok 12226 # correct SSSR count
205: ok 12227 # ring membership passed
205: ok 12228 # correct SSSR count
205: ok 12229 # ring membership passed
205: ok 12230 # correct SSSR count
205: ok 12231 # ring membership passed
205: ok 12232 # correct SSSR count
205: ok 12233 # ring membership passed
205: ok 12234 # correct SSSR count
205: ok 12235 # ring membership passed
205: ok 12236 # correct SSSR count
205: ok 12237 # ring membership passed
205: ok 12238 # correct SSSR count
205: ok 12239 # ring membership passed
205: ok 12240 # correct SSSR count
205: ok 12241 # ring membership passed
205: ok 12242 # correct ring bond data
205: ok 12243 # correct ring bond data
205: ok 12244 # correct ring bond data
205: ok 12245 # correct ring bond data
205: ok 12246 # correct ring bond data
205: ok 12247 # correct ring bond data
205: ok 12248 # correct ring bond data
205: ok 12249 # correct ring bond data
205: ok 12250 # correct ring bond data
205: ok 12251 # SSSR size matches reference
205: ok 12252 # correct SSSR count
205: ok 12253 # ring membership passed
205: ok 12254 # correct SSSR count
205: ok 12255 # ring membership passed
205: ok 12256 # correct SSSR count
205: ok 12257 # ring membership passed
205: ok 12258 # correct SSSR count
205: ok 12259 # ring membership passed
205: ok 12260 # correct SSSR count
205: ok 12261 # ring membership passed
205: ok 12262 # correct SSSR count
205: ok 12263 # ring membership passed
205: ok 12264 # correct SSSR count
205: ok 12265 # ring membership passed
205: ok 12266 # correct SSSR count
205: ok 12267 # ring membership passed
205: ok 12268 # correct SSSR count
205: ok 12269 # ring membership passed
205: ok 12270 # correct ring bond data
205: ok 12271 # correct ring bond data
205: ok 12272 # correct ring bond data
205: ok 12273 # correct ring bond data
205: ok 12274 # correct ring bond data
205: ok 12275 # correct ring bond data
205: ok 12276 # correct ring bond data
205: ok 12277 # correct ring bond data
205: ok 12278 # correct ring bond data
205: ok 12279 # correct ring bond data
205: ok 12280 # correct ring bond data
205: ok 12281 # correct ring bond data
205: ok 12282 # correct ring bond data
205: ok 12283 # correct ring bond data
205: ok 12284 # correct ring bond data
205: ok 12285 # correct ring bond data
205: ok 12286 # correct ring bond data
205: ok 12287 # correct ring bond data
205: ok 12288 # correct ring bond data
205: ok 12289 # correct ring bond data
205: ok 12290 # correct ring bond data
205: ok 12291 # correct ring bond data
205: ok 12292 # SSSR size matches reference
205: ok 12293 # correct SSSR count
205: ok 12294 # ring membership passed
205: ok 12295 # correct SSSR count
205: ok 12296 # ring membership passed
205: ok 12297 # correct SSSR count
205: ok 12298 # ring membership passed
205: ok 12299 # correct SSSR count
205: ok 12300 # ring membership passed
205: ok 12301 # correct SSSR count
205: ok 12302 # ring membership passed
205: ok 12303 # correct SSSR count
205: ok 12304 # ring membership passed
205: ok 12305 # correct SSSR count
205: ok 12306 # ring membership passed
205: ok 12307 # correct SSSR count
205: ok 12308 # ring membership passed
205: ok 12309 # correct SSSR count
205: ok 12310 # ring membership passed
205: ok 12311 # correct SSSR count
205: ok 12312 # ring membership passed
205: ok 12313 # correct SSSR count
205: ok 12314 # ring membership passed
205: ok 12315 # correct SSSR count
205: ok 12316 # ring membership passed
205: ok 12317 # correct SSSR count
205: ok 12318 # ring membership passed
205: ok 12319 # correct SSSR count
205: ok 12320 # ring membership passed
205: ok 12321 # correct SSSR count
205: ok 12322 # ring membership passed
205: ok 12323 # correct SSSR count
205: ok 12324 # ring membership passed
205: ok 12325 # correct SSSR count
205: ok 12326 # ring membership passed
205: ok 12327 # correct SSSR count
205: ok 12328 # ring membership passed
205: ok 12329 # correct SSSR count
205: ok 12330 # ring membership passed
205: ok 12331 # correct SSSR count
205: ok 12332 # ring membership passed
205: ok 12333 # correct SSSR count
205: ok 12334 # ring membership passed
205: ok 12335 # correct ring bond data
205: ok 12336 # correct ring bond data
205: ok 12337 # correct ring bond data
205: ok 12338 # correct ring bond data
205: ok 12339 # correct ring bond data
205: ok 12340 # correct ring bond data
205: ok 12341 # correct ring bond data
205: ok 12342 # correct ring bond data
205: ok 12343 # correct ring bond data
205: ok 12344 # correct ring bond data
205: ok 12345 # correct ring bond data
205: ok 12346 # correct ring bond data
205: ok 12347 # correct ring bond data
205: ok 12348 # correct ring bond data
205: ok 12349 # correct ring bond data
205: ok 12350 # correct ring bond data
205: ok 12351 # correct ring bond data
205: ok 12352 # correct ring bond data
205: ok 12353 # correct ring bond data
205: ok 12354 # correct ring bond data
205: ok 12355 # correct ring bond data
205: ok 12356 # correct ring bond data
205: ok 12357 # correct ring bond data
205: ok 12358 # correct ring bond data
205: ok 12359 # correct ring bond data
205: ok 12360 # correct ring bond data
205: ok 12361 # SSSR size matches reference
205: ok 12362 # correct SSSR count
205: ok 12363 # ring membership passed
205: ok 12364 # correct SSSR count
205: ok 12365 # ring membership passed
205: ok 12366 # correct SSSR count
205: ok 12367 # ring membership passed
205: ok 12368 # correct SSSR count
205: ok 12369 # ring membership passed
205: ok 12370 # correct SSSR count
205: ok 12371 # ring membership passed
205: ok 12372 # correct SSSR count
205: ok 12373 # ring membership passed
205: ok 12374 # correct SSSR count
205: ok 12375 # ring membership passed
205: ok 12376 # correct SSSR count
205: ok 12377 # ring membership passed
205: ok 12378 # correct SSSR count
205: ok 12379 # ring membership passed
205: ok 12380 # correct SSSR count
205: ok 12381 # ring membership passed
205: ok 12382 # correct SSSR count
205: ok 12383 # ring membership passed
205: ok 12384 # correct SSSR count
205: ok 12385 # ring membership passed
205: ok 12386 # correct SSSR count
205: ok 12387 # ring membership passed
205: ok 12388 # correct SSSR count
205: ok 12389 # ring membership passed
205: ok 12390 # correct SSSR count
205: ok 12391 # ring membership passed
205: ok 12392 # correct SSSR count
205: ok 12393 # ring membership passed
205: ok 12394 # correct SSSR count
205: ok 12395 # ring membership passed
205: ok 12396 # correct SSSR count
205: ok 12397 # ring membership passed
205: ok 12398 # correct SSSR count
205: ok 12399 # ring membership passed
205: ok 12400 # correct SSSR count
205: ok 12401 # ring membership passed
205: ok 12402 # correct SSSR count
205: ok 12403 # ring membership passed
205: ok 12404 # correct SSSR count
205: ok 12405 # ring membership passed
205: ok 12406 # correct SSSR count
205: ok 12407 # ring membership passed
205: ok 12408 # correct SSSR count
205: ok 12409 # ring membership passed
205: ok 12410 # correct SSSR count
205: ok 12411 # ring membership passed
205: ok 12412 # correct ring bond data
205: ok 12413 # correct ring bond data
205: ok 12414 # correct ring bond data
205: ok 12415 # correct ring bond data
205: ok 12416 # correct ring bond data
205: ok 12417 # correct ring bond data
205: ok 12418 # correct ring bond data
205: ok 12419 # correct ring bond data
205: ok 12420 # correct ring bond data
205: ok 12421 # correct ring bond data
205: ok 12422 # correct ring bond data
205: ok 12423 # correct ring bond data
205: ok 12424 # correct ring bond data
205: ok 12425 # correct ring bond data
205: ok 12426 # correct ring bond data
205: ok 12427 # correct ring bond data
205: ok 12428 # correct ring bond data
205: ok 12429 # correct ring bond data
205: ok 12430 # correct ring bond data
205: ok 12431 # correct ring bond data
205: ok 12432 # correct ring bond data
205: ok 12433 # correct ring bond data
205: ok 12434 # correct ring bond data
205: ok 12435 # correct ring bond data
205: ok 12436 # correct ring bond data
205: ok 12437 # correct ring bond data
205: ok 12438 # correct ring bond data
205: ok 12439 # correct ring bond data
205: ok 12440 # correct ring bond data
205: ok 12441 # SSSR size matches reference
205: ok 12442 # correct SSSR count
205: ok 12443 # ring membership passed
205: ok 12444 # correct SSSR count
205: ok 12445 # ring membership passed
205: ok 12446 # correct SSSR count
205: ok 12447 # ring membership passed
205: ok 12448 # correct SSSR count
205: ok 12449 # ring membership passed
205: ok 12450 # correct SSSR count
205: ok 12451 # ring membership passed
205: ok 12452 # correct SSSR count
205: ok 12453 # ring membership passed
205: ok 12454 # correct SSSR count
205: ok 12455 # ring membership passed
205: ok 12456 # correct SSSR count
205: ok 12457 # ring membership passed
205: ok 12458 # correct SSSR count
205: ok 12459 # ring membership passed
205: ok 12460 # correct SSSR count
205: ok 12461 # ring membership passed
205: ok 12462 # correct SSSR count
205: ok 12463 # ring membership passed
205: ok 12464 # correct SSSR count
205: ok 12465 # ring membership passed
205: ok 12466 # correct SSSR count
205: ok 12467 # ring membership passed
205: ok 12468 # correct SSSR count
205: ok 12469 # ring membership passed
205: ok 12470 # correct SSSR count
205: ok 12471 # ring membership passed
205: ok 12472 # correct SSSR count
205: ok 12473 # ring membership passed
205: ok 12474 # correct SSSR count
205: ok 12475 # ring membership passed
205: ok 12476 # correct SSSR count
205: ok 12477 # ring membership passed
205: ok 12478 # correct SSSR count
205: ok 12479 # ring membership passed
205: ok 12480 # correct SSSR count
205: ok 12481 # ring membership passed
205: ok 12482 # correct SSSR count
205: ok 12483 # ring membership passed
205: ok 12484 # correct SSSR count
205: ok 12485 # ring membership passed
205: ok 12486 # correct SSSR count
205: ok 12487 # ring membership passed
205: ok 12488 # correct SSSR count
205: ok 12489 # ring membership passed
205: ok 12490 # correct SSSR count
205: ok 12491 # ring membership passed
205: ok 12492 # correct SSSR count
205: ok 12493 # ring membership passed
205: ok 12494 # correct SSSR count
205: ok 12495 # ring membership passed
205: ok 12496 # correct SSSR count
205: ok 12497 # ring membership passed
205: ok 12498 # correct ring bond data
205: ok 12499 # correct ring bond data
205: ok 12500 # correct ring bond data
205: ok 12501 # correct ring bond data
205: ok 12502 # correct ring bond data
205: ok 12503 # correct ring bond data
205: ok 12504 # correct ring bond data
205: ok 12505 # correct ring bond data
205: ok 12506 # correct ring bond data
205: ok 12507 # correct ring bond data
205: ok 12508 # correct ring bond data
205: ok 12509 # correct ring bond data
205: ok 12510 # correct ring bond data
205: ok 12511 # correct ring bond data
205: ok 12512 # correct ring bond data
205: ok 12513 # correct ring bond data
205: ok 12514 # correct ring bond data
205: ok 12515 # correct ring bond data
205: ok 12516 # correct ring bond data
205: ok 12517 # correct ring bond data
205: ok 12518 # correct ring bond data
205: ok 12519 # correct ring bond data
205: ok 12520 # correct ring bond data
205: ok 12521 # correct ring bond data
205: ok 12522 # SSSR size matches reference
205: ok 12523 # correct SSSR count
205: ok 12524 # ring membership passed
205: ok 12525 # correct SSSR count
205: ok 12526 # ring membership passed
205: ok 12527 # correct SSSR count
205: ok 12528 # ring membership passed
205: ok 12529 # correct SSSR count
205: ok 12530 # ring membership passed
205: ok 12531 # correct SSSR count
205: ok 12532 # ring membership passed
205: ok 12533 # correct SSSR count
205: ok 12534 # ring membership passed
205: ok 12535 # correct SSSR count
205: ok 12536 # ring membership passed
205: ok 12537 # correct SSSR count
205: ok 12538 # ring membership passed
205: ok 12539 # correct SSSR count
205: ok 12540 # ring membership passed
205: ok 12541 # correct SSSR count
205: ok 12542 # ring membership passed
205: ok 12543 # correct SSSR count
205: ok 12544 # ring membership passed
205: ok 12545 # correct SSSR count
205: ok 12546 # ring membership passed
205: ok 12547 # correct SSSR count
205: ok 12548 # ring membership passed
205: ok 12549 # correct SSSR count
205: ok 12550 # ring membership passed
205: ok 12551 # correct SSSR count
205: ok 12552 # ring membership passed
205: ok 12553 # correct SSSR count
205: ok 12554 # ring membership passed
205: ok 12555 # correct SSSR count
205: ok 12556 # ring membership passed
205: ok 12557 # correct SSSR count
205: ok 12558 # ring membership passed
205: ok 12559 # correct SSSR count
205: ok 12560 # ring membership passed
205: ok 12561 # correct SSSR count
205: ok 12562 # ring membership passed
205: ok 12563 # correct SSSR count
205: ok 12564 # ring membership passed
205: ok 12565 # correct SSSR count
205: ok 12566 # ring membership passed
205: ok 12567 # correct SSSR count
205: ok 12568 # ring membership passed
205: ok 12569 # correct ring bond data
205: ok 12570 # correct ring bond data
205: ok 12571 # correct ring bond data
205: ok 12572 # correct ring bond data
205: ok 12573 # correct ring bond data
205: ok 12574 # correct ring bond data
205: ok 12575 # correct ring bond data
205: ok 12576 # correct ring bond data
205: ok 12577 # correct ring bond data
205: ok 12578 # correct ring bond data
205: ok 12579 # correct ring bond data
205: ok 12580 # correct ring bond data
205: ok 12581 # correct ring bond data
205: ok 12582 # correct ring bond data
205: ok 12583 # correct ring bond data
205: ok 12584 # SSSR size matches reference
205: ok 12585 # correct SSSR count
205: ok 12586 # ring membership passed
205: ok 12587 # correct SSSR count
205: ok 12588 # ring membership passed
205: ok 12589 # correct SSSR count
205: ok 12590 # ring membership passed
205: ok 12591 # correct SSSR count
205: ok 12592 # ring membership passed
205: ok 12593 # correct SSSR count
205: ok 12594 # ring membership passed
205: ok 12595 # correct SSSR count
205: ok 12596 # ring membership passed
205: ok 12597 # correct SSSR count
205: ok 12598 # ring membership passed
205: ok 12599 # correct SSSR count
205: ok 12600 # ring membership passed
205: ok 12601 # correct SSSR count
205: ok 12602 # ring membership passed
205: ok 12603 # correct SSSR count
205: ok 12604 # ring membership passed
205: ok 12605 # correct SSSR count
205: ok 12606 # ring membership passed
205: ok 12607 # correct SSSR count
205: ok 12608 # ring membership passed
205: ok 12609 # correct SSSR count
205: ok 12610 # ring membership passed
205: ok 12611 # correct SSSR count
205: ok 12612 # ring membership passed
205: ok 12613 # correct SSSR count
205: ok 12614 # ring membership passed
205: ok 12615 # correct ring bond data
205: ok 12616 # correct ring bond data
205: ok 12617 # correct ring bond data
205: ok 12618 # correct ring bond data
205: ok 12619 # correct ring bond data
205: ok 12620 # correct ring bond data
205: ok 12621 # correct ring bond data
205: ok 12622 # correct ring bond data
205: ok 12623 # correct ring bond data
205: ok 12624 # correct ring bond data
205: ok 12625 # correct ring bond data
205: ok 12626 # correct ring bond data
205: ok 12627 # correct ring bond data
205: ok 12628 # correct ring bond data
205: ok 12629 # correct ring bond data
205: ok 12630 # SSSR size matches reference
205: ok 12631 # correct SSSR count
205: ok 12632 # ring membership passed
205: ok 12633 # correct SSSR count
205: ok 12634 # ring membership passed
205: ok 12635 # correct SSSR count
205: ok 12636 # ring membership passed
205: ok 12637 # correct SSSR count
205: ok 12638 # ring membership passed
205: ok 12639 # correct SSSR count
205: ok 12640 # ring membership passed
205: ok 12641 # correct SSSR count
205: ok 12642 # ring membership passed
205: ok 12643 # correct SSSR count
205: ok 12644 # ring membership passed
205: ok 12645 # correct SSSR count
205: ok 12646 # ring membership passed
205: ok 12647 # correct SSSR count
205: ok 12648 # ring membership passed
205: ok 12649 # correct SSSR count
205: ok 12650 # ring membership passed
205: ok 12651 # correct SSSR count
205: ok 12652 # ring membership passed
205: ok 12653 # correct SSSR count
205: ok 12654 # ring membership passed
205: ok 12655 # correct SSSR count
205: ok 12656 # ring membership passed
205: ok 12657 # correct SSSR count
205: ok 12658 # ring membership passed
205: ok 12659 # correct SSSR count
205: ok 12660 # ring membership passed
205: ok 12661 # correct ring bond data
205: ok 12662 # correct ring bond data
205: ok 12663 # correct ring bond data
205: ok 12664 # correct ring bond data
205: ok 12665 # correct ring bond data
205: ok 12666 # correct ring bond data
205: ok 12667 # correct ring bond data
205: ok 12668 # correct ring bond data
205: ok 12669 # correct ring bond data
205: ok 12670 # correct ring bond data
205: ok 12671 # correct ring bond data
205: ok 12672 # correct ring bond data
205: ok 12673 # correct ring bond data
205: ok 12674 # correct ring bond data
205: ok 12675 # correct ring bond data
205: ok 12676 # correct ring bond data
205: ok 12677 # correct ring bond data
205: ok 12678 # correct ring bond data
205: ok 12679 # SSSR size matches reference
205: ok 12680 # correct SSSR count
205: ok 12681 # ring membership passed
205: ok 12682 # correct SSSR count
205: ok 12683 # ring membership passed
205: ok 12684 # correct SSSR count
205: ok 12685 # ring membership passed
205: ok 12686 # correct SSSR count
205: ok 12687 # ring membership passed
205: ok 12688 # correct SSSR count
205: ok 12689 # ring membership passed
205: ok 12690 # correct SSSR count
205: ok 12691 # ring membership passed
205: ok 12692 # correct SSSR count
205: ok 12693 # ring membership passed
205: ok 12694 # correct SSSR count
205: ok 12695 # ring membership passed
205: ok 12696 # correct SSSR count
205: ok 12697 # ring membership passed
205: ok 12698 # correct SSSR count
205: ok 12699 # ring membership passed
205: ok 12700 # correct SSSR count
205: ok 12701 # ring membership passed
205: ok 12702 # correct SSSR count
205: ok 12703 # ring membership passed
205: ok 12704 # correct SSSR count
205: ok 12705 # ring membership passed
205: ok 12706 # correct SSSR count
205: ok 12707 # ring membership passed
205: ok 12708 # correct SSSR count
205: ok 12709 # ring membership passed
205: ok 12710 # correct SSSR count
205: ok 12711 # ring membership passed
205: ok 12712 # correct SSSR count
205: ok 12713 # ring membership passed
205: ok 12714 # correct ring bond data
205: ok 12715 # correct ring bond data
205: ok 12716 # correct ring bond data
205: ok 12717 # correct ring bond data
205: ok 12718 # correct ring bond data
205: ok 12719 # correct ring bond data
205: ok 12720 # correct ring bond data
205: ok 12721 # correct ring bond data
205: ok 12722 # correct ring bond data
205: ok 12723 # correct ring bond data
205: ok 12724 # correct ring bond data
205: ok 12725 # correct ring bond data
205: ok 12726 # correct ring bond data
205: ok 12727 # correct ring bond data
205: ok 12728 # SSSR size matches reference
205: ok 12729 # correct SSSR count
205: ok 12730 # ring membership passed
205: ok 12731 # correct SSSR count
205: ok 12732 # ring membership passed
205: ok 12733 # correct SSSR count
205: ok 12734 # ring membership passed
205: ok 12735 # correct SSSR count
205: ok 12736 # ring membership passed
205: ok 12737 # correct SSSR count
205: ok 12738 # ring membership passed
205: ok 12739 # correct SSSR count
205: ok 12740 # ring membership passed
205: ok 12741 # correct SSSR count
205: ok 12742 # ring membership passed
205: ok 12743 # correct SSSR count
205: ok 12744 # ring membership passed
205: ok 12745 # correct SSSR count
205: ok 12746 # ring membership passed
205: ok 12747 # correct SSSR count
205: ok 12748 # ring membership passed
205: ok 12749 # correct SSSR count
205: ok 12750 # ring membership passed
205: ok 12751 # correct SSSR count
205: ok 12752 # ring membership passed
205: ok 12753 # correct SSSR count
205: ok 12754 # ring membership passed
205: ok 12755 # correct SSSR count
205: ok 12756 # ring membership passed
205: ok 12757 # correct ring bond data
205: ok 12758 # correct ring bond data
205: ok 12759 # correct ring bond data
205: ok 12760 # correct ring bond data
205: ok 12761 # correct ring bond data
205: ok 12762 # correct ring bond data
205: ok 12763 # correct ring bond data
205: ok 12764 # correct ring bond data
205: ok 12765 # SSSR size matches reference
205: ok 12766 # correct SSSR count
205: ok 12767 # ring membership passed
205: ok 12768 # correct SSSR count
205: ok 12769 # ring membership passed
205: ok 12770 # correct SSSR count
205: ok 12771 # ring membership passed
205: ok 12772 # correct SSSR count
205: ok 12773 # ring membership passed
205: ok 12774 # correct SSSR count
205: ok 12775 # ring membership passed
205: ok 12776 # correct SSSR count
205: ok 12777 # ring membership passed
205: ok 12778 # correct SSSR count
205: ok 12779 # ring membership passed
205: ok 12780 # correct SSSR count
205: ok 12781 # ring membership passed
205: ok 12782 # correct ring bond data
205: ok 12783 # correct ring bond data
205: ok 12784 # correct ring bond data
205: ok 12785 # correct ring bond data
205: ok 12786 # correct ring bond data
205: ok 12787 # correct ring bond data
205: ok 12788 # correct ring bond data
205: ok 12789 # correct ring bond data
205: ok 12790 # correct ring bond data
205: ok 12791 # correct ring bond data
205: ok 12792 # SSSR size matches reference
205: ok 12793 # correct SSSR count
205: ok 12794 # ring membership passed
205: ok 12795 # correct SSSR count
205: ok 12796 # ring membership passed
205: ok 12797 # correct SSSR count
205: ok 12798 # ring membership passed
205: ok 12799 # correct SSSR count
205: ok 12800 # ring membership passed
205: ok 12801 # correct SSSR count
205: ok 12802 # ring membership passed
205: ok 12803 # correct SSSR count
205: ok 12804 # ring membership passed
205: ok 12805 # correct SSSR count
205: ok 12806 # ring membership passed
205: ok 12807 # correct SSSR count
205: ok 12808 # ring membership passed
205: ok 12809 # correct SSSR count
205: ok 12810 # ring membership passed
205: ok 12811 # correct SSSR count
205: ok 12812 # ring membership passed
205: ok 12813 # correct ring bond data
205: ok 12814 # correct ring bond data
205: ok 12815 # correct ring bond data
205: ok 12816 # correct ring bond data
205: ok 12817 # correct ring bond data
205: ok 12818 # correct ring bond data
205: ok 12819 # correct ring bond data
205: ok 12820 # correct ring bond data
205: ok 12821 # correct ring bond data
205: ok 12822 # correct ring bond data
205: ok 12823 # correct ring bond data
205: ok 12824 # correct ring bond data
205: ok 12825 # correct ring bond data
205: ok 12826 # SSSR size matches reference
205: ok 12827 # correct SSSR count
205: ok 12828 # ring membership passed
205: ok 12829 # correct SSSR count
205: ok 12830 # ring membership passed
205: ok 12831 # correct SSSR count
205: ok 12832 # ring membership passed
205: ok 12833 # correct SSSR count
205: ok 12834 # ring membership passed
205: ok 12835 # correct SSSR count
205: ok 12836 # ring membership passed
205: ok 12837 # correct SSSR count
205: ok 12838 # ring membership passed
205: ok 12839 # correct SSSR count
205: ok 12840 # ring membership passed
205: ok 12841 # correct SSSR count
205: ok 12842 # ring membership passed
205: ok 12843 # correct SSSR count
205: ok 12844 # ring membership passed
205: ok 12845 # correct SSSR count
205: ok 12846 # ring membership passed
205: ok 12847 # correct SSSR count
205: ok 12848 # ring membership passed
205: ok 12849 # correct SSSR count
205: ok 12850 # ring membership passed
205: ok 12851 # correct SSSR count
205: ok 12852 # ring membership passed
205: ok 12853 # correct ring bond data
205: ok 12854 # correct ring bond data
205: ok 12855 # correct ring bond data
205: ok 12856 # correct ring bond data
205: ok 12857 # correct ring bond data
205: ok 12858 # correct ring bond data
205: ok 12859 # correct ring bond data
205: ok 12860 # correct ring bond data
205: ok 12861 # correct ring bond data
205: ok 12862 # SSSR size matches reference
205: ok 12863 # correct SSSR count
205: ok 12864 # ring membership passed
205: ok 12865 # correct SSSR count
205: ok 12866 # ring membership passed
205: ok 12867 # correct SSSR count
205: ok 12868 # ring membership passed
205: ok 12869 # correct SSSR count
205: ok 12870 # ring membership passed
205: ok 12871 # correct SSSR count
205: ok 12872 # ring membership passed
205: ok 12873 # correct SSSR count
205: ok 12874 # ring membership passed
205: ok 12875 # correct SSSR count
205: ok 12876 # ring membership passed
205: ok 12877 # correct SSSR count
205: ok 12878 # ring membership passed
205: ok 12879 # correct SSSR count
205: ok 12880 # ring membership passed
205: ok 12881 # correct ring bond data
205: ok 12882 # correct ring bond data
205: ok 12883 # correct ring bond data
205: ok 12884 # correct ring bond data
205: ok 12885 # correct ring bond data
205: ok 12886 # correct ring bond data
205: ok 12887 # correct ring bond data
205: ok 12888 # SSSR size matches reference
205: ok 12889 # correct SSSR count
205: ok 12890 # ring membership passed
205: ok 12891 # correct SSSR count
205: ok 12892 # ring membership passed
205: ok 12893 # correct SSSR count
205: ok 12894 # ring membership passed
205: ok 12895 # correct SSSR count
205: ok 12896 # ring membership passed
205: ok 12897 # correct SSSR count
205: ok 12898 # ring membership passed
205: ok 12899 # correct SSSR count
205: ok 12900 # ring membership passed
205: ok 12901 # correct SSSR count
205: ok 12902 # ring membership passed
205: ok 12903 # correct SSSR count
205: ok 12904 # ring membership passed
205: ok 12905 # correct ring bond data
205: ok 12906 # correct ring bond data
205: ok 12907 # correct ring bond data
205: ok 12908 # correct ring bond data
205: ok 12909 # correct ring bond data
205: ok 12910 # correct ring bond data
205: ok 12911 # correct ring bond data
205: ok 12912 # correct ring bond data
205: ok 12913 # correct ring bond data
205: ok 12914 # SSSR size matches reference
205: ok 12915 # correct SSSR count
205: ok 12916 # ring membership passed
205: ok 12917 # correct SSSR count
205: ok 12918 # ring membership passed
205: ok 12919 # correct SSSR count
205: ok 12920 # ring membership passed
205: ok 12921 # correct SSSR count
205: ok 12922 # ring membership passed
205: ok 12923 # correct SSSR count
205: ok 12924 # ring membership passed
205: ok 12925 # correct SSSR count
205: ok 12926 # ring membership passed
205: ok 12927 # correct SSSR count
205: ok 12928 # ring membership passed
205: ok 12929 # correct SSSR count
205: ok 12930 # ring membership passed
205: ok 12931 # correct SSSR count
205: ok 12932 # ring membership passed
205: ok 12933 # correct SSSR count
205: ok 12934 # ring membership passed
205: ok 12935 # correct ring bond data
205: ok 12936 # correct ring bond data
205: ok 12937 # correct ring bond data
205: ok 12938 # correct ring bond data
205: ok 12939 # correct ring bond data
205: ok 12940 # correct ring bond data
205: ok 12941 # correct ring bond data
205: ok 12942 # correct ring bond data
205: ok 12943 # correct ring bond data
205: ok 12944 # correct ring bond data
205: ok 12945 # correct ring bond data
205: ok 12946 # correct ring bond data
205: ok 12947 # SSSR size matches reference
205: ok 12948 # correct SSSR count
205: ok 12949 # ring membership passed
205: ok 12950 # correct SSSR count
205: ok 12951 # ring membership passed
205: ok 12952 # correct SSSR count
205: ok 12953 # ring membership passed
205: ok 12954 # correct SSSR count
205: ok 12955 # ring membership passed
205: ok 12956 # correct SSSR count
205: ok 12957 # ring membership passed
205: ok 12958 # correct SSSR count
205: ok 12959 # ring membership passed
205: ok 12960 # correct SSSR count
205: ok 12961 # ring membership passed
205: ok 12962 # correct SSSR count
205: ok 12963 # ring membership passed
205: ok 12964 # correct SSSR count
205: ok 12965 # ring membership passed
205: ok 12966 # correct SSSR count
205: ok 12967 # ring membership passed
205: ok 12968 # correct SSSR count
205: ok 12969 # ring membership passed
205: ok 12970 # correct SSSR count
205: ok 12971 # ring membership passed
205: ok 12972 # correct SSSR count
205: ok 12973 # ring membership passed
205: ok 12974 # correct ring bond data
205: ok 12975 # correct ring bond data
205: ok 12976 # correct ring bond data
205: ok 12977 # correct ring bond data
205: ok 12978 # correct ring bond data
205: ok 12979 # correct ring bond data
205: ok 12980 # correct ring bond data
205: ok 12981 # correct ring bond data
205: ok 12982 # correct ring bond data
205: ok 12983 # correct ring bond data
205: ok 12984 # correct ring bond data
205: ok 12985 # correct ring bond data
205: ok 12986 # correct ring bond data
205: ok 12987 # correct ring bond data
205: ok 12988 # correct ring bond data
205: ok 12989 # correct ring bond data
205: ok 12990 # correct ring bond data
205: ok 12991 # correct ring bond data
205: ok 12992 # correct ring bond data
205: ok 12993 # correct ring bond data
205: ok 12994 # correct ring bond data
205: ok 12995 # correct ring bond data
205: ok 12996 # correct ring bond data
205: ok 12997 # SSSR size matches reference
205: ok 12998 # correct SSSR count
205: ok 12999 # ring membership passed
205: ok 13000 # correct SSSR count
205: ok 13001 # ring membership passed
205: ok 13002 # correct SSSR count
205: ok 13003 # ring membership passed
205: ok 13004 # correct SSSR count
205: ok 13005 # ring membership passed
205: ok 13006 # correct SSSR count
205: ok 13007 # ring membership passed
205: ok 13008 # correct SSSR count
205: ok 13009 # ring membership passed
205: ok 13010 # correct SSSR count
205: ok 13011 # ring membership passed
205: ok 13012 # correct SSSR count
205: ok 13013 # ring membership passed
205: ok 13014 # correct SSSR count
205: ok 13015 # ring membership passed
205: ok 13016 # correct SSSR count
205: ok 13017 # ring membership passed
205: ok 13018 # correct SSSR count
205: ok 13019 # ring membership passed
205: ok 13020 # correct SSSR count
205: ok 13021 # ring membership passed
205: ok 13022 # correct SSSR count
205: ok 13023 # ring membership passed
205: ok 13024 # correct SSSR count
205: ok 13025 # ring membership passed
205: ok 13026 # correct SSSR count
205: ok 13027 # ring membership passed
205: ok 13028 # correct SSSR count
205: ok 13029 # ring membership passed
205: ok 13030 # correct SSSR count
205: ok 13031 # ring membership passed
205: ok 13032 # correct SSSR count
205: ok 13033 # ring membership passed
205: ok 13034 # correct SSSR count
205: ok 13035 # ring membership passed
205: ok 13036 # correct SSSR count
205: ok 13037 # ring membership passed
205: ok 13038 # correct SSSR count
205: ok 13039 # ring membership passed
205: ok 13040 # correct ring bond data
205: ok 13041 # correct ring bond data
205: ok 13042 # correct ring bond data
205: ok 13043 # correct ring bond data
205: ok 13044 # correct ring bond data
205: ok 13045 # correct ring bond data
205: ok 13046 # correct ring bond data
205: ok 13047 # correct ring bond data
205: ok 13048 # correct ring bond data
205: ok 13049 # correct ring bond data
205: ok 13050 # correct ring bond data
205: ok 13051 # correct ring bond data
205: ok 13052 # SSSR size matches reference
205: ok 13053 # correct SSSR count
205: ok 13054 # ring membership passed
205: ok 13055 # correct SSSR count
205: ok 13056 # ring membership passed
205: ok 13057 # correct SSSR count
205: ok 13058 # ring membership passed
205: ok 13059 # correct SSSR count
205: ok 13060 # ring membership passed
205: ok 13061 # correct SSSR count
205: ok 13062 # ring membership passed
205: ok 13063 # correct SSSR count
205: ok 13064 # ring membership passed
205: ok 13065 # correct SSSR count
205: ok 13066 # ring membership passed
205: ok 13067 # correct SSSR count
205: ok 13068 # ring membership passed
205: ok 13069 # correct SSSR count
205: ok 13070 # ring membership passed
205: ok 13071 # correct SSSR count
205: ok 13072 # ring membership passed
205: ok 13073 # correct SSSR count
205: ok 13074 # ring membership passed
205: ok 13075 # correct SSSR count
205: ok 13076 # ring membership passed
205: ok 13077 # correct ring bond data
205: ok 13078 # correct ring bond data
205: ok 13079 # correct ring bond data
205: ok 13080 # correct ring bond data
205: ok 13081 # correct ring bond data
205: ok 13082 # correct ring bond data
205: ok 13083 # correct ring bond data
205: ok 13084 # correct ring bond data
205: ok 13085 # correct ring bond data
205: ok 13086 # correct ring bond data
205: ok 13087 # correct ring bond data
205: ok 13088 # correct ring bond data
205: ok 13089 # correct ring bond data
205: ok 13090 # correct ring bond data
205: ok 13091 # correct ring bond data
205: ok 13092 # correct ring bond data
205: ok 13093 # correct ring bond data
205: ok 13094 # correct ring bond data
205: ok 13095 # correct ring bond data
205: ok 13096 # correct ring bond data
205: ok 13097 # correct ring bond data
205: ok 13098 # correct ring bond data
205: ok 13099 # SSSR size matches reference
205: ok 13100 # correct SSSR count
205: ok 13101 # ring membership passed
205: ok 13102 # correct SSSR count
205: ok 13103 # ring membership passed
205: ok 13104 # correct SSSR count
205: ok 13105 # ring membership passed
205: ok 13106 # correct SSSR count
205: ok 13107 # ring membership passed
205: ok 13108 # correct SSSR count
205: ok 13109 # ring membership passed
205: ok 13110 # correct SSSR count
205: ok 13111 # ring membership passed
205: ok 13112 # correct SSSR count
205: ok 13113 # ring membership passed
205: ok 13114 # correct SSSR count
205: ok 13115 # ring membership passed
205: ok 13116 # correct SSSR count
205: ok 13117 # ring membership passed
205: ok 13118 # correct SSSR count
205: ok 13119 # ring membership passed
205: ok 13120 # correct SSSR count
205: ok 13121 # ring membership passed
205: ok 13122 # correct SSSR count
205: ok 13123 # ring membership passed
205: ok 13124 # correct SSSR count
205: ok 13125 # ring membership passed
205: ok 13126 # correct SSSR count
205: ok 13127 # ring membership passed
205: ok 13128 # correct SSSR count
205: ok 13129 # ring membership passed
205: ok 13130 # correct SSSR count
205: ok 13131 # ring membership passed
205: ok 13132 # correct SSSR count
205: ok 13133 # ring membership passed
205: ok 13134 # correct SSSR count
205: ok 13135 # ring membership passed
205: ok 13136 # correct SSSR count
205: ok 13137 # ring membership passed
205: ok 13138 # correct ring bond data
205: ok 13139 # correct ring bond data
205: ok 13140 # correct ring bond data
205: ok 13141 # correct ring bond data
205: ok 13142 # correct ring bond data
205: ok 13143 # correct ring bond data
205: ok 13144 # correct ring bond data
205: ok 13145 # correct ring bond data
205: ok 13146 # correct ring bond data
205: ok 13147 # correct ring bond data
205: ok 13148 # SSSR size matches reference
205: ok 13149 # correct SSSR count
205: ok 13150 # ring membership passed
205: ok 13151 # correct SSSR count
205: ok 13152 # ring membership passed
205: ok 13153 # correct SSSR count
205: ok 13154 # ring membership passed
205: ok 13155 # correct SSSR count
205: ok 13156 # ring membership passed
205: ok 13157 # correct SSSR count
205: ok 13158 # ring membership passed
205: ok 13159 # correct SSSR count
205: ok 13160 # ring membership passed
205: ok 13161 # correct SSSR count
205: ok 13162 # ring membership passed
205: ok 13163 # correct SSSR count
205: ok 13164 # ring membership passed
205: ok 13165 # correct SSSR count
205: ok 13166 # ring membership passed
205: ok 13167 # correct SSSR count
205: ok 13168 # ring membership passed
205: ok 13169 # correct ring bond data
205: ok 13170 # correct ring bond data
205: ok 13171 # correct ring bond data
205: ok 13172 # correct ring bond data
205: ok 13173 # correct ring bond data
205: ok 13174 # correct ring bond data
205: ok 13175 # correct ring bond data
205: ok 13176 # correct ring bond data
205: ok 13177 # correct ring bond data
205: ok 13178 # correct ring bond data
205: ok 13179 # correct ring bond data
205: ok 13180 # correct ring bond data
205: ok 13181 # correct ring bond data
205: ok 13182 # correct ring bond data
205: ok 13183 # correct ring bond data
205: ok 13184 # correct ring bond data
205: ok 13185 # correct ring bond data
205: ok 13186 # correct ring bond data
205: ok 13187 # correct ring bond data
205: ok 13188 # correct ring bond data
205: ok 13189 # correct ring bond data
205: ok 13190 # correct ring bond data
205: ok 13191 # correct ring bond data
205: ok 13192 # correct ring bond data
205: ok 13193 # correct ring bond data
205: ok 13194 # correct ring bond data
205: ok 13195 # correct ring bond data
205: ok 13196 # correct ring bond data
205: ok 13197 # correct ring bond data
205: ok 13198 # correct ring bond data
205: ok 13199 # correct ring bond data
205: ok 13200 # correct ring bond data
205: ok 13201 # correct ring bond data
205: ok 13202 # correct ring bond data
205: ok 13203 # correct ring bond data
205: ok 13204 # correct ring bond data
205: ok 13205 # correct ring bond data
205: ok 13206 # correct ring bond data
205: ok 13207 # correct ring bond data
205: ok 13208 # correct ring bond data
205: ok 13209 # correct ring bond data
205: ok 13210 # correct ring bond data
205: ok 13211 # correct ring bond data
205: ok 13212 # correct ring bond data
205: ok 13213 # correct ring bond data
205: ok 13214 # correct ring bond data
205: ok 13215 # correct ring bond data
205: ok 13216 # correct ring bond data
205: ok 13217 # correct ring bond data
205: ok 13218 # correct ring bond data
205: ok 13219 # correct ring bond data
205: ok 13220 # correct ring bond data
205: ok 13221 # correct ring bond data
205: ok 13222 # correct ring bond data
205: ok 13223 # correct ring bond data
205: ok 13224 # correct ring bond data
205: ok 13225 # SSSR size matches reference
205: ok 13226 # correct SSSR count
205: ok 13227 # ring membership passed
205: ok 13228 # correct SSSR count
205: ok 13229 # ring membership passed
205: ok 13230 # correct SSSR count
205: ok 13231 # ring membership passed
205: ok 13232 # correct SSSR count
205: ok 13233 # ring membership passed
205: ok 13234 # correct SSSR count
205: ok 13235 # ring membership passed
205: ok 13236 # correct SSSR count
205: ok 13237 # ring membership passed
205: ok 13238 # correct SSSR count
205: ok 13239 # ring membership passed
205: ok 13240 # correct SSSR count
205: ok 13241 # ring membership passed
205: ok 13242 # correct SSSR count
205: ok 13243 # ring membership passed
205: ok 13244 # correct SSSR count
205: ok 13245 # ring membership passed
205: ok 13246 # correct SSSR count
205: ok 13247 # ring membership passed
205: ok 13248 # correct SSSR count
205: ok 13249 # ring membership passed
205: ok 13250 # correct SSSR count
205: ok 13251 # ring membership passed
205: ok 13252 # correct SSSR count
205: ok 13253 # ring membership passed
205: ok 13254 # correct SSSR count
205: ok 13255 # ring membership passed
205: ok 13256 # correct SSSR count
205: ok 13257 # ring membership passed
205: ok 13258 # correct SSSR count
205: ok 13259 # ring membership passed
205: ok 13260 # correct SSSR count
205: ok 13261 # ring membership passed
205: ok 13262 # correct SSSR count
205: ok 13263 # ring membership passed
205: ok 13264 # correct SSSR count
205: ok 13265 # ring membership passed
205: ok 13266 # correct SSSR count
205: ok 13267 # ring membership passed
205: ok 13268 # correct SSSR count
205: ok 13269 # ring membership passed
205: ok 13270 # correct SSSR count
205: ok 13271 # ring membership passed
205: ok 13272 # correct SSSR count
205: ok 13273 # ring membership passed
205: ok 13274 # correct SSSR count
205: ok 13275 # ring membership passed
205: ok 13276 # correct SSSR count
205: ok 13277 # ring membership passed
205: ok 13278 # correct SSSR count
205: ok 13279 # ring membership passed
205: ok 13280 # correct SSSR count
205: ok 13281 # ring membership passed
205: ok 13282 # correct SSSR count
205: ok 13283 # ring membership passed
205: ok 13284 # correct SSSR count
205: ok 13285 # ring membership passed
205: ok 13286 # correct SSSR count
205: ok 13287 # ring membership passed
205: ok 13288 # correct SSSR count
205: ok 13289 # ring membership passed
205: ok 13290 # correct SSSR count
205: ok 13291 # ring membership passed
205: ok 13292 # correct SSSR count
205: ok 13293 # ring membership passed
205: ok 13294 # correct SSSR count
205: ok 13295 # ring membership passed
205: ok 13296 # correct SSSR count
205: ok 13297 # ring membership passed
205: ok 13298 # correct SSSR count
205: ok 13299 # ring membership passed
205: ok 13300 # correct SSSR count
205: ok 13301 # ring membership passed
205: ok 13302 # correct SSSR count
205: ok 13303 # ring membership passed
205: ok 13304 # correct SSSR count
205: ok 13305 # ring membership passed
205: ok 13306 # correct SSSR count
205: ok 13307 # ring membership passed
205: ok 13308 # correct SSSR count
205: ok 13309 # ring membership passed
205: ok 13310 # correct SSSR count
205: ok 13311 # ring membership passed
205: ok 13312 # correct SSSR count
205: ok 13313 # ring membership passed
205: ok 13314 # correct SSSR count
205: ok 13315 # ring membership passed
205: ok 13316 # correct SSSR count
205: ok 13317 # ring membership passed
205: ok 13318 # correct SSSR count
205: ok 13319 # ring membership passed
205: ok 13320 # correct SSSR count
205: ok 13321 # ring membership passed
205: ok 13322 # correct SSSR count
205: ok 13323 # ring membership passed
205: ok 13324 # correct SSSR count
205: ok 13325 # ring membership passed
205: ok 13326 # correct SSSR count
205: ok 13327 # ring membership passed
205: ok 13328 # correct ring bond data
205: ok 13329 # correct ring bond data
205: ok 13330 # correct ring bond data
205: ok 13331 # correct ring bond data
205: ok 13332 # correct ring bond data
205: ok 13333 # correct ring bond data
205: ok 13334 # correct ring bond data
205: ok 13335 # correct ring bond data
205: ok 13336 # correct ring bond data
205: ok 13337 # correct ring bond data
205: ok 13338 # SSSR size matches reference
205: ok 13339 # correct SSSR count
205: ok 13340 # ring membership passed
205: ok 13341 # correct SSSR count
205: ok 13342 # ring membership passed
205: ok 13343 # correct SSSR count
205: ok 13344 # ring membership passed
205: ok 13345 # correct SSSR count
205: ok 13346 # ring membership passed
205: ok 13347 # correct SSSR count
205: ok 13348 # ring membership passed
205: ok 13349 # correct SSSR count
205: ok 13350 # ring membership passed
205: ok 13351 # correct SSSR count
205: ok 13352 # ring membership passed
205: ok 13353 # correct SSSR count
205: ok 13354 # ring membership passed
205: ok 13355 # correct SSSR count
205: ok 13356 # ring membership passed
205: ok 13357 # correct SSSR count
205: ok 13358 # ring membership passed
205: ok 13359 # correct ring bond data
205: ok 13360 # correct ring bond data
205: ok 13361 # correct ring bond data
205: ok 13362 # correct ring bond data
205: ok 13363 # correct ring bond data
205: ok 13364 # correct ring bond data
205: ok 13365 # correct ring bond data
205: ok 13366 # correct ring bond data
205: ok 13367 # correct ring bond data
205: ok 13368 # correct ring bond data
205: ok 13369 # correct ring bond data
205: ok 13370 # correct ring bond data
205: ok 13371 # correct ring bond data
205: ok 13372 # correct ring bond data
205: ok 13373 # correct ring bond data
205: ok 13374 # correct ring bond data
205: ok 13375 # correct ring bond data
205: ok 13376 # correct ring bond data
205: ok 13377 # correct ring bond data
205: ok 13378 # correct ring bond data
205: ok 13379 # correct ring bond data
205: ok 13380 # correct ring bond data
205: ok 13381 # correct ring bond data
205: ok 13382 # correct ring bond data
205: ok 13383 # correct ring bond data
205: ok 13384 # correct ring bond data
205: ok 13385 # correct ring bond data
205: ok 13386 # correct ring bond data
205: ok 13387 # correct ring bond data
205: ok 13388 # correct ring bond data
205: ok 13389 # correct ring bond data
205: ok 13390 # correct ring bond data
205: ok 13391 # correct ring bond data
205: ok 13392 # correct ring bond data
205: ok 13393 # correct ring bond data
205: ok 13394 # correct ring bond data
205: ok 13395 # correct ring bond data
205: ok 13396 # correct ring bond data
205: ok 13397 # correct ring bond data
205: ok 13398 # correct ring bond data
205: ok 13399 # correct ring bond data
205: ok 13400 # correct ring bond data
205: ok 13401 # correct ring bond data
205: ok 13402 # correct ring bond data
205: ok 13403 # SSSR size matches reference
205: ok 13404 # correct SSSR count
205: ok 13405 # ring membership passed
205: ok 13406 # correct SSSR count
205: ok 13407 # ring membership passed
205: ok 13408 # correct SSSR count
205: ok 13409 # ring membership passed
205: ok 13410 # correct SSSR count
205: ok 13411 # ring membership passed
205: ok 13412 # correct SSSR count
205: ok 13413 # ring membership passed
205: ok 13414 # correct SSSR count
205: ok 13415 # ring membership passed
205: ok 13416 # correct SSSR count
205: ok 13417 # ring membership passed
205: ok 13418 # correct SSSR count
205: ok 13419 # ring membership passed
205: ok 13420 # correct SSSR count
205: ok 13421 # ring membership passed
205: ok 13422 # correct SSSR count
205: ok 13423 # ring membership passed
205: ok 13424 # correct SSSR count
205: ok 13425 # ring membership passed
205: ok 13426 # correct SSSR count
205: ok 13427 # ring membership passed
205: ok 13428 # correct SSSR count
205: ok 13429 # ring membership passed
205: ok 13430 # correct SSSR count
205: ok 13431 # ring membership passed
205: ok 13432 # correct SSSR count
205: ok 13433 # ring membership passed
205: ok 13434 # correct SSSR count
205: ok 13435 # ring membership passed
205: ok 13436 # correct SSSR count
205: ok 13437 # ring membership passed
205: ok 13438 # correct SSSR count
205: ok 13439 # ring membership passed
205: ok 13440 # correct SSSR count
205: ok 13441 # ring membership passed
205: ok 13442 # correct SSSR count
205: ok 13443 # ring membership passed
205: ok 13444 # correct SSSR count
205: ok 13445 # ring membership passed
205: ok 13446 # correct SSSR count
205: ok 13447 # ring membership passed
205: ok 13448 # correct SSSR count
205: ok 13449 # ring membership passed
205: ok 13450 # correct SSSR count
205: ok 13451 # ring membership passed
205: ok 13452 # correct SSSR count
205: ok 13453 # ring membership passed
205: ok 13454 # correct SSSR count
205: ok 13455 # ring membership passed
205: ok 13456 # correct SSSR count
205: ok 13457 # ring membership passed
205: ok 13458 # correct SSSR count
205: ok 13459 # ring membership passed
205: ok 13460 # correct SSSR count
205: ok 13461 # ring membership passed
205: ok 13462 # correct SSSR count
205: ok 13463 # ring membership passed
205: ok 13464 # correct SSSR count
205: ok 13465 # ring membership passed
205: ok 13466 # correct SSSR count
205: ok 13467 # ring membership passed
205: ok 13468 # correct SSSR count
205: ok 13469 # ring membership passed
205: ok 13470 # correct SSSR count
205: ok 13471 # ring membership passed
205: ok 13472 # correct SSSR count
205: ok 13473 # ring membership passed
205: ok 13474 # correct SSSR count
205: ok 13475 # ring membership passed
205: ok 13476 # correct SSSR count
205: ok 13477 # ring membership passed
205: ok 13478 # correct SSSR count
205: ok 13479 # ring membership passed
205: ok 13480 # correct SSSR count
205: ok 13481 # ring membership passed
205: ok 13482 # correct SSSR count
205: ok 13483 # ring membership passed
205: ok 13484 # correct SSSR count
205: ok 13485 # ring membership passed
205: ok 13486 # correct ring bond data
205: ok 13487 # correct ring bond data
205: ok 13488 # correct ring bond data
205: ok 13489 # correct ring bond data
205: ok 13490 # correct ring bond data
205: ok 13491 # correct ring bond data
205: ok 13492 # correct ring bond data
205: ok 13493 # correct ring bond data
205: ok 13494 # correct ring bond data
205: ok 13495 # correct ring bond data
205: ok 13496 # correct ring bond data
205: ok 13497 # correct ring bond data
205: ok 13498 # correct ring bond data
205: ok 13499 # correct ring bond data
205: ok 13500 # correct ring bond data
205: ok 13501 # correct ring bond data
205: ok 13502 # correct ring bond data
205: ok 13503 # correct ring bond data
205: ok 13504 # correct ring bond data
205: ok 13505 # correct ring bond data
205: ok 13506 # correct ring bond data
205: ok 13507 # correct ring bond data
205: ok 13508 # correct ring bond data
205: ok 13509 # correct ring bond data
205: ok 13510 # correct ring bond data
205: ok 13511 # correct ring bond data
205: ok 13512 # correct ring bond data
205: ok 13513 # correct ring bond data
205: ok 13514 # correct ring bond data
205: ok 13515 # correct ring bond data
205: ok 13516 # correct ring bond data
205: ok 13517 # correct ring bond data
205: ok 13518 # correct ring bond data
205: ok 13519 # correct ring bond data
205: ok 13520 # correct ring bond data
205: ok 13521 # correct ring bond data
205: ok 13522 # correct ring bond data
205: ok 13523 # correct ring bond data
205: ok 13524 # SSSR size matches reference
205: ok 13525 # correct SSSR count
205: ok 13526 # ring membership passed
205: ok 13527 # correct SSSR count
205: ok 13528 # ring membership passed
205: ok 13529 # correct SSSR count
205: ok 13530 # ring membership passed
205: ok 13531 # correct SSSR count
205: ok 13532 # ring membership passed
205: ok 13533 # correct SSSR count
205: ok 13534 # ring membership passed
205: ok 13535 # correct SSSR count
205: ok 13536 # ring membership passed
205: ok 13537 # correct SSSR count
205: ok 13538 # ring membership passed
205: ok 13539 # correct SSSR count
205: ok 13540 # ring membership passed
205: ok 13541 # correct SSSR count
205: ok 13542 # ring membership passed
205: ok 13543 # correct SSSR count
205: ok 13544 # ring membership passed
205: ok 13545 # correct SSSR count
205: ok 13546 # ring membership passed
205: ok 13547 # correct SSSR count
205: ok 13548 # ring membership passed
205: ok 13549 # correct SSSR count
205: ok 13550 # ring membership passed
205: ok 13551 # correct SSSR count
205: ok 13552 # ring membership passed
205: ok 13553 # correct SSSR count
205: ok 13554 # ring membership passed
205: ok 13555 # correct SSSR count
205: ok 13556 # ring membership passed
205: ok 13557 # correct SSSR count
205: ok 13558 # ring membership passed
205: ok 13559 # correct SSSR count
205: ok 13560 # ring membership passed
205: ok 13561 # correct SSSR count
205: ok 13562 # ring membership passed
205: ok 13563 # correct SSSR count
205: ok 13564 # ring membership passed
205: ok 13565 # correct SSSR count
205: ok 13566 # ring membership passed
205: ok 13567 # correct SSSR count
205: ok 13568 # ring membership passed
205: ok 13569 # correct SSSR count
205: ok 13570 # ring membership passed
205: ok 13571 # correct SSSR count
205: ok 13572 # ring membership passed
205: ok 13573 # correct SSSR count
205: ok 13574 # ring membership passed
205: ok 13575 # correct SSSR count
205: ok 13576 # ring membership passed
205: ok 13577 # correct SSSR count
205: ok 13578 # ring membership passed
205: ok 13579 # correct SSSR count
205: ok 13580 # ring membership passed
205: ok 13581 # correct SSSR count
205: ok 13582 # ring membership passed
205: ok 13583 # correct SSSR count
205: ok 13584 # ring membership passed
205: ok 13585 # correct SSSR count
205: ok 13586 # ring membership passed
205: ok 13587 # correct SSSR count
205: ok 13588 # ring membership passed
205: ok 13589 # correct SSSR count
205: ok 13590 # ring membership passed
205: ok 13591 # correct SSSR count
205: ok 13592 # ring membership passed
205: ok 13593 # correct SSSR count
205: ok 13594 # ring membership passed
205: ok 13595 # correct SSSR count
205: ok 13596 # ring membership passed
205: ok 13597 # correct ring bond data
205: ok 13598 # correct ring bond data
205: ok 13599 # correct ring bond data
205: ok 13600 # correct ring bond data
205: ok 13601 # correct ring bond data
205: ok 13602 # correct ring bond data
205: ok 13603 # correct ring bond data
205: ok 13604 # correct ring bond data
205: ok 13605 # correct ring bond data
205: ok 13606 # correct ring bond data
205: ok 13607 # correct ring bond data
205: ok 13608 # correct ring bond data
205: ok 13609 # correct ring bond data
205: ok 13610 # correct ring bond data
205: ok 13611 # correct ring bond data
205: ok 13612 # correct ring bond data
205: ok 13613 # correct ring bond data
205: ok 13614 # correct ring bond data
205: ok 13615 # correct ring bond data
205: ok 13616 # correct ring bond data
205: ok 13617 # correct ring bond data
205: ok 13618 # correct ring bond data
205: ok 13619 # correct ring bond data
205: ok 13620 # correct ring bond data
205: ok 13621 # correct ring bond data
205: ok 13622 # correct ring bond data
205: ok 13623 # correct ring bond data
205: ok 13624 # correct ring bond data
205: ok 13625 # correct ring bond data
205: ok 13626 # correct ring bond data
205: ok 13627 # correct ring bond data
205: ok 13628 # correct ring bond data
205: ok 13629 # correct ring bond data
205: ok 13630 # correct ring bond data
205: ok 13631 # correct ring bond data
205: ok 13632 # correct ring bond data
205: ok 13633 # correct ring bond data
205: ok 13634 # correct ring bond data
205: ok 13635 # correct ring bond data
205: ok 13636 # correct ring bond data
205: ok 13637 # correct ring bond data
205: ok 13638 # correct ring bond data
205: ok 13639 # correct ring bond data
205: ok 13640 # correct ring bond data
205: ok 13641 # SSSR size matches reference
205: ok 13642 # correct SSSR count
205: ok 13643 # ring membership passed
205: ok 13644 # correct SSSR count
205: ok 13645 # ring membership passed
205: ok 13646 # correct SSSR count
205: ok 13647 # ring membership passed
205: ok 13648 # correct SSSR count
205: ok 13649 # ring membership passed
205: ok 13650 # correct SSSR count
205: ok 13651 # ring membership passed
205: ok 13652 # correct SSSR count
205: ok 13653 # ring membership passed
205: ok 13654 # correct SSSR count
205: ok 13655 # ring membership passed
205: ok 13656 # correct SSSR count
205: ok 13657 # ring membership passed
205: ok 13658 # correct SSSR count
205: ok 13659 # ring membership passed
205: ok 13660 # correct SSSR count
205: ok 13661 # ring membership passed
205: ok 13662 # correct SSSR count
205: ok 13663 # ring membership passed
205: ok 13664 # correct SSSR count
205: ok 13665 # ring membership passed
205: ok 13666 # correct SSSR count
205: ok 13667 # ring membership passed
205: ok 13668 # correct SSSR count
205: ok 13669 # ring membership passed
205: ok 13670 # correct SSSR count
205: ok 13671 # ring membership passed
205: ok 13672 # correct SSSR count
205: ok 13673 # ring membership passed
205: ok 13674 # correct SSSR count
205: ok 13675 # ring membership passed
205: ok 13676 # correct SSSR count
205: ok 13677 # ring membership passed
205: ok 13678 # correct SSSR count
205: ok 13679 # ring membership passed
205: ok 13680 # correct SSSR count
205: ok 13681 # ring membership passed
205: ok 13682 # correct SSSR count
205: ok 13683 # ring membership passed
205: ok 13684 # correct SSSR count
205: ok 13685 # ring membership passed
205: ok 13686 # correct SSSR count
205: ok 13687 # ring membership passed
205: ok 13688 # correct SSSR count
205: ok 13689 # ring membership passed
205: ok 13690 # correct SSSR count
205: ok 13691 # ring membership passed
205: ok 13692 # correct SSSR count
205: ok 13693 # ring membership passed
205: ok 13694 # correct SSSR count
205: ok 13695 # ring membership passed
205: ok 13696 # correct SSSR count
205: ok 13697 # ring membership passed
205: ok 13698 # correct SSSR count
205: ok 13699 # ring membership passed
205: ok 13700 # correct SSSR count
205: ok 13701 # ring membership passed
205: ok 13702 # correct SSSR count
205: ok 13703 # ring membership passed
205: ok 13704 # correct SSSR count
205: ok 13705 # ring membership passed
205: ok 13706 # correct SSSR count
205: ok 13707 # ring membership passed
205: ok 13708 # correct SSSR count
205: ok 13709 # ring membership passed
205: ok 13710 # correct SSSR count
205: ok 13711 # ring membership passed
205: ok 13712 # correct SSSR count
205: ok 13713 # ring membership passed
205: ok 13714 # correct SSSR count
205: ok 13715 # ring membership passed
205: ok 13716 # correct SSSR count
205: ok 13717 # ring membership passed
205: ok 13718 # correct SSSR count
205: ok 13719 # ring membership passed
205: ok 13720 # correct SSSR count
205: ok 13721 # ring membership passed
205: ok 13722 # correct ring bond data
205: ok 13723 # correct ring bond data
205: ok 13724 # correct ring bond data
205: ok 13725 # correct ring bond data
205: ok 13726 # correct ring bond data
205: ok 13727 # correct ring bond data
205: ok 13728 # correct ring bond data
205: ok 13729 # SSSR size matches reference
205: ok 13730 # correct SSSR count
205: ok 13731 # ring membership passed
205: ok 13732 # correct SSSR count
205: ok 13733 # ring membership passed
205: ok 13734 # correct SSSR count
205: ok 13735 # ring membership passed
205: ok 13736 # correct SSSR count
205: ok 13737 # ring membership passed
205: ok 13738 # correct SSSR count
205: ok 13739 # ring membership passed
205: ok 13740 # correct SSSR count
205: ok 13741 # ring membership passed
205: ok 13742 # correct SSSR count
205: ok 13743 # ring membership passed
205: ok 13744 # correct SSSR count
205: ok 13745 # ring membership passed
205: ok 13746 # correct ring bond data
205: ok 13747 # correct ring bond data
205: ok 13748 # correct ring bond data
205: ok 13749 # correct ring bond data
205: ok 13750 # correct ring bond data
205: ok 13751 # correct ring bond data
205: ok 13752 # correct ring bond data
205: ok 13753 # correct ring bond data
205: ok 13754 # correct ring bond data
205: ok 13755 # correct ring bond data
205: ok 13756 # correct ring bond data
205: ok 13757 # correct ring bond data
205: ok 13758 # correct ring bond data
205: ok 13759 # correct ring bond data
205: ok 13760 # correct ring bond data
205: ok 13761 # correct ring bond data
205: ok 13762 # correct ring bond data
205: ok 13763 # SSSR size matches reference
205: ok 13764 # correct SSSR count
205: ok 13765 # ring membership passed
205: ok 13766 # correct SSSR count
205: ok 13767 # ring membership passed
205: ok 13768 # correct SSSR count
205: ok 13769 # ring membership passed
205: ok 13770 # correct SSSR count
205: ok 13771 # ring membership passed
205: ok 13772 # correct SSSR count
205: ok 13773 # ring membership passed
205: ok 13774 # correct SSSR count
205: ok 13775 # ring membership passed
205: ok 13776 # correct SSSR count
205: ok 13777 # ring membership passed
205: ok 13778 # correct SSSR count
205: ok 13779 # ring membership passed
205: ok 13780 # correct SSSR count
205: ok 13781 # ring membership passed
205: ok 13782 # correct SSSR count
205: ok 13783 # ring membership passed
205: ok 13784 # correct SSSR count
205: ok 13785 # ring membership passed
205: ok 13786 # correct SSSR count
205: ok 13787 # ring membership passed
205: ok 13788 # correct SSSR count
205: ok 13789 # ring membership passed
205: ok 13790 # correct SSSR count
205: ok 13791 # ring membership passed
205: ok 13792 # correct SSSR count
205: ok 13793 # ring membership passed
205: ok 13794 # correct SSSR count
205: ok 13795 # ring membership passed
205: ok 13796 # correct ring bond data
205: ok 13797 # correct ring bond data
205: ok 13798 # correct ring bond data
205: ok 13799 # correct ring bond data
205: ok 13800 # correct ring bond data
205: ok 13801 # correct ring bond data
205: ok 13802 # correct ring bond data
205: ok 13803 # correct ring bond data
205: ok 13804 # correct ring bond data
205: ok 13805 # correct ring bond data
205: ok 13806 # SSSR size matches reference
205: ok 13807 # correct SSSR count
205: ok 13808 # ring membership passed
205: ok 13809 # correct SSSR count
205: ok 13810 # ring membership passed
205: ok 13811 # correct SSSR count
205: ok 13812 # ring membership passed
205: ok 13813 # correct SSSR count
205: ok 13814 # ring membership passed
205: ok 13815 # correct SSSR count
205: ok 13816 # ring membership passed
205: ok 13817 # correct SSSR count
205: ok 13818 # ring membership passed
205: ok 13819 # correct SSSR count
205: ok 13820 # ring membership passed
205: ok 13821 # correct SSSR count
205: ok 13822 # ring membership passed
205: ok 13823 # correct SSSR count
205: ok 13824 # ring membership passed
205: ok 13825 # correct SSSR count
205: ok 13826 # ring membership passed
205: ok 13827 # correct ring bond data
205: ok 13828 # correct ring bond data
205: ok 13829 # correct ring bond data
205: ok 13830 # correct ring bond data
205: ok 13831 # correct ring bond data
205: ok 13832 # correct ring bond data
205: ok 13833 # correct ring bond data
205: ok 13834 # correct ring bond data
205: ok 13835 # correct ring bond data
205: ok 13836 # correct ring bond data
205: ok 13837 # correct ring bond data
205: ok 13838 # correct ring bond data
205: ok 13839 # correct ring bond data
205: ok 13840 # correct ring bond data
205: ok 13841 # correct ring bond data
205: ok 13842 # correct ring bond data
205: ok 13843 # correct ring bond data
205: ok 13844 # SSSR size matches reference
205: ok 13845 # correct SSSR count
205: ok 13846 # ring membership passed
205: ok 13847 # correct SSSR count
205: ok 13848 # ring membership passed
205: ok 13849 # correct SSSR count
205: ok 13850 # ring membership passed
205: ok 13851 # correct SSSR count
205: ok 13852 # ring membership passed
205: ok 13853 # correct SSSR count
205: ok 13854 # ring membership passed
205: ok 13855 # correct SSSR count
205: ok 13856 # ring membership passed
205: ok 13857 # correct SSSR count
205: ok 13858 # ring membership passed
205: ok 13859 # correct SSSR count
205: ok 13860 # ring membership passed
205: ok 13861 # correct SSSR count
205: ok 13862 # ring membership passed
205: ok 13863 # correct SSSR count
205: ok 13864 # ring membership passed
205: ok 13865 # correct SSSR count
205: ok 13866 # ring membership passed
205: ok 13867 # correct SSSR count
205: ok 13868 # ring membership passed
205: ok 13869 # correct SSSR count
205: ok 13870 # ring membership passed
205: ok 13871 # correct SSSR count
205: ok 13872 # ring membership passed
205: ok 13873 # correct SSSR count
205: ok 13874 # ring membership passed
205: ok 13875 # correct SSSR count
205: ok 13876 # ring membership passed
205: ok 13877 # correct ring bond data
205: ok 13878 # correct ring bond data
205: ok 13879 # correct ring bond data
205: ok 13880 # correct ring bond data
205: ok 13881 # correct ring bond data
205: ok 13882 # correct ring bond data
205: ok 13883 # correct ring bond data
205: ok 13884 # correct ring bond data
205: ok 13885 # correct ring bond data
205: ok 13886 # correct ring bond data
205: ok 13887 # correct ring bond data
205: ok 13888 # correct ring bond data
205: ok 13889 # correct ring bond data
205: ok 13890 # correct ring bond data
205: ok 13891 # correct ring bond data
205: ok 13892 # correct ring bond data
205: ok 13893 # correct ring bond data
205: ok 13894 # correct ring bond data
205: ok 13895 # correct ring bond data
205: ok 13896 # correct ring bond data
205: ok 13897 # correct ring bond data
205: ok 13898 # SSSR size matches reference
205: ok 13899 # correct SSSR count
205: ok 13900 # ring membership passed
205: ok 13901 # correct SSSR count
205: ok 13902 # ring membership passed
205: ok 13903 # correct SSSR count
205: ok 13904 # ring membership passed
205: ok 13905 # correct SSSR count
205: ok 13906 # ring membership passed
205: ok 13907 # correct SSSR count
205: ok 13908 # ring membership passed
205: ok 13909 # correct SSSR count
205: ok 13910 # ring membership passed
205: ok 13911 # correct SSSR count
205: ok 13912 # ring membership passed
205: ok 13913 # correct SSSR count
205: ok 13914 # ring membership passed
205: ok 13915 # correct SSSR count
205: ok 13916 # ring membership passed
205: ok 13917 # correct SSSR count
205: ok 13918 # ring membership passed
205: ok 13919 # correct SSSR count
205: ok 13920 # ring membership passed
205: ok 13921 # correct SSSR count
205: ok 13922 # ring membership passed
205: ok 13923 # correct SSSR count
205: ok 13924 # ring membership passed
205: ok 13925 # correct SSSR count
205: ok 13926 # ring membership passed
205: ok 13927 # correct SSSR count
205: ok 13928 # ring membership passed
205: ok 13929 # correct SSSR count
205: ok 13930 # ring membership passed
205: ok 13931 # correct SSSR count
205: ok 13932 # ring membership passed
205: ok 13933 # correct SSSR count
205: ok 13934 # ring membership passed
205: ok 13935 # correct SSSR count
205: ok 13936 # ring membership passed
205: ok 13937 # correct ring bond data
205: ok 13938 # correct ring bond data
205: ok 13939 # correct ring bond data
205: ok 13940 # correct ring bond data
205: ok 13941 # correct ring bond data
205: ok 13942 # correct ring bond data
205: ok 13943 # correct ring bond data
205: ok 13944 # correct ring bond data
205: ok 13945 # correct ring bond data
205: ok 13946 # correct ring bond data
205: ok 13947 # correct ring bond data
205: ok 13948 # correct ring bond data
205: ok 13949 # correct ring bond data
205: ok 13950 # correct ring bond data
205: ok 13951 # correct ring bond data
205: ok 13952 # SSSR size matches reference
205: ok 13953 # correct SSSR count
205: ok 13954 # ring membership passed
205: ok 13955 # correct SSSR count
205: ok 13956 # ring membership passed
205: ok 13957 # correct SSSR count
205: ok 13958 # ring membership passed
205: ok 13959 # correct SSSR count
205: ok 13960 # ring membership passed
205: ok 13961 # correct SSSR count
205: ok 13962 # ring membership passed
205: ok 13963 # correct SSSR count
205: ok 13964 # ring membership passed
205: ok 13965 # correct SSSR count
205: ok 13966 # ring membership passed
205: ok 13967 # correct SSSR count
205: ok 13968 # ring membership passed
205: ok 13969 # correct SSSR count
205: ok 13970 # ring membership passed
205: ok 13971 # correct SSSR count
205: ok 13972 # ring membership passed
205: ok 13973 # correct SSSR count
205: ok 13974 # ring membership passed
205: ok 13975 # correct SSSR count
205: ok 13976 # ring membership passed
205: ok 13977 # correct SSSR count
205: ok 13978 # ring membership passed
205: ok 13979 # correct SSSR count
205: ok 13980 # ring membership passed
205: ok 13981 # correct ring bond data
205: ok 13982 # correct ring bond data
205: ok 13983 # correct ring bond data
205: ok 13984 # correct ring bond data
205: ok 13985 # correct ring bond data
205: ok 13986 # correct ring bond data
205: ok 13987 # correct ring bond data
205: ok 13988 # correct ring bond data
205: ok 13989 # correct ring bond data
205: ok 13990 # correct ring bond data
205: ok 13991 # correct ring bond data
205: ok 13992 # SSSR size matches reference
205: ok 13993 # correct SSSR count
205: ok 13994 # ring membership passed
205: ok 13995 # correct SSSR count
205: ok 13996 # ring membership passed
205: ok 13997 # correct SSSR count
205: ok 13998 # ring membership passed
205: ok 13999 # correct SSSR count
205: ok 14000 # ring membership passed
205: ok 14001 # correct SSSR count
205: ok 14002 # ring membership passed
205: ok 14003 # correct SSSR count
205: ok 14004 # ring membership passed
205: ok 14005 # correct SSSR count
205: ok 14006 # ring membership passed
205: ok 14007 # correct SSSR count
205: ok 14008 # ring membership passed
205: ok 14009 # correct SSSR count
205: ok 14010 # ring membership passed
205: ok 14011 # correct SSSR count
205: ok 14012 # ring membership passed
205: ok 14013 # correct SSSR count
205: ok 14014 # ring membership passed
205: ok 14015 # correct ring bond data
205: ok 14016 # correct ring bond data
205: ok 14017 # correct ring bond data
205: ok 14018 # correct ring bond data
205: ok 14019 # correct ring bond data
205: ok 14020 # correct ring bond data
205: ok 14021 # correct ring bond data
205: ok 14022 # correct ring bond data
205: ok 14023 # correct ring bond data
205: ok 14024 # correct ring bond data
205: ok 14025 # correct ring bond data
205: ok 14026 # correct ring bond data
205: ok 14027 # correct ring bond data
205: ok 14028 # correct ring bond data
205: ok 14029 # correct ring bond data
205: ok 14030 # correct ring bond data
205: ok 14031 # correct ring bond data
205: ok 14032 # correct ring bond data
205: ok 14033 # correct ring bond data
205: ok 14034 # correct ring bond data
205: ok 14035 # correct ring bond data
205: ok 14036 # correct ring bond data
205: ok 14037 # SSSR size matches reference
205: ok 14038 # correct SSSR count
205: ok 14039 # ring membership passed
205: ok 14040 # correct SSSR count
205: ok 14041 # ring membership passed
205: ok 14042 # correct SSSR count
205: ok 14043 # ring membership passed
205: ok 14044 # correct SSSR count
205: ok 14045 # ring membership passed
205: ok 14046 # correct SSSR count
205: ok 14047 # ring membership passed
205: ok 14048 # correct SSSR count
205: ok 14049 # ring membership passed
205: ok 14050 # correct SSSR count
205: ok 14051 # ring membership passed
205: ok 14052 # correct SSSR count
205: ok 14053 # ring membership passed
205: ok 14054 # correct SSSR count
205: ok 14055 # ring membership passed
205: ok 14056 # correct SSSR count
205: ok 14057 # ring membership passed
205: ok 14058 # correct SSSR count
205: ok 14059 # ring membership passed
205: ok 14060 # correct SSSR count
205: ok 14061 # ring membership passed
205: ok 14062 # correct SSSR count
205: ok 14063 # ring membership passed
205: ok 14064 # correct SSSR count
205: ok 14065 # ring membership passed
205: ok 14066 # correct SSSR count
205: ok 14067 # ring membership passed
205: ok 14068 # correct SSSR count
205: ok 14069 # ring membership passed
205: ok 14070 # correct SSSR count
205: ok 14071 # ring membership passed
205: ok 14072 # correct SSSR count
205: ok 14073 # ring membership passed
205: ok 14074 # correct SSSR count
205: ok 14075 # ring membership passed
205: ok 14076 # correct ring bond data
205: ok 14077 # correct ring bond data
205: ok 14078 # correct ring bond data
205: ok 14079 # correct ring bond data
205: ok 14080 # correct ring bond data
205: ok 14081 # correct ring bond data
205: ok 14082 # correct ring bond data
205: ok 14083 # correct ring bond data
205: ok 14084 # correct ring bond data
205: ok 14085 # correct ring bond data
205: ok 14086 # correct ring bond data
205: ok 14087 # correct ring bond data
205: ok 14088 # correct ring bond data
205: ok 14089 # correct ring bond data
205: ok 14090 # correct ring bond data
205: ok 14091 # correct ring bond data
205: ok 14092 # correct ring bond data
205: ok 14093 # correct ring bond data
205: ok 14094 # correct ring bond data
205: ok 14095 # correct ring bond data
205: ok 14096 # correct ring bond data
205: ok 14097 # correct ring bond data
205: ok 14098 # correct ring bond data
205: ok 14099 # correct ring bond data
205: ok 14100 # correct ring bond data
205: ok 14101 # correct ring bond data
205: ok 14102 # correct ring bond data
205: ok 14103 # correct ring bond data
205: ok 14104 # correct ring bond data
205: ok 14105 # correct ring bond data
205: ok 14106 # correct ring bond data
205: ok 14107 # SSSR size matches reference
205: ok 14108 # correct SSSR count
205: ok 14109 # ring membership passed
205: ok 14110 # correct SSSR count
205: ok 14111 # ring membership passed
205: ok 14112 # correct SSSR count
205: ok 14113 # ring membership passed
205: ok 14114 # correct SSSR count
205: ok 14115 # ring membership passed
205: ok 14116 # correct SSSR count
205: ok 14117 # ring membership passed
205: ok 14118 # correct SSSR count
205: ok 14119 # ring membership passed
205: ok 14120 # correct SSSR count
205: ok 14121 # ring membership passed
205: ok 14122 # correct SSSR count
205: ok 14123 # ring membership passed
205: ok 14124 # correct SSSR count
205: ok 14125 # ring membership passed
205: ok 14126 # correct SSSR count
205: ok 14127 # ring membership passed
205: ok 14128 # correct SSSR count
205: ok 14129 # ring membership passed
205: ok 14130 # correct SSSR count
205: ok 14131 # ring membership passed
205: ok 14132 # correct SSSR count
205: ok 14133 # ring membership passed
205: ok 14134 # correct SSSR count
205: ok 14135 # ring membership passed
205: ok 14136 # correct SSSR count
205: ok 14137 # ring membership passed
205: ok 14138 # correct SSSR count
205: ok 14139 # ring membership passed
205: ok 14140 # correct SSSR count
205: ok 14141 # ring membership passed
205: ok 14142 # correct SSSR count
205: ok 14143 # ring membership passed
205: ok 14144 # correct SSSR count
205: ok 14145 # ring membership passed
205: ok 14146 # correct SSSR count
205: ok 14147 # ring membership passed
205: ok 14148 # correct SSSR count
205: ok 14149 # ring membership passed
205: ok 14150 # correct SSSR count
205: ok 14151 # ring membership passed
205: ok 14152 # correct SSSR count
205: ok 14153 # ring membership passed
205: ok 14154 # correct SSSR count
205: ok 14155 # ring membership passed
205: ok 14156 # correct SSSR count
205: ok 14157 # ring membership passed
205: ok 14158 # correct SSSR count
205: ok 14159 # ring membership passed
205: ok 14160 # correct SSSR count
205: ok 14161 # ring membership passed
205: ok 14162 # correct SSSR count
205: ok 14163 # ring membership passed
205: ok 14164 # correct ring bond data
205: ok 14165 # correct ring bond data
205: ok 14166 # correct ring bond data
205: ok 14167 # correct ring bond data
205: ok 14168 # correct ring bond data
205: ok 14169 # correct ring bond data
205: ok 14170 # correct ring bond data
205: ok 14171 # correct ring bond data
205: ok 14172 # correct ring bond data
205: ok 14173 # correct ring bond data
205: ok 14174 # correct ring bond data
205: ok 14175 # correct ring bond data
205: ok 14176 # correct ring bond data
205: ok 14177 # correct ring bond data
205: ok 14178 # correct ring bond data
205: ok 14179 # correct ring bond data
205: ok 14180 # correct ring bond data
205: ok 14181 # correct ring bond data
205: ok 14182 # correct ring bond data
205: ok 14183 # correct ring bond data
205: ok 14184 # correct ring bond data
205: ok 14185 # correct ring bond data
205: ok 14186 # correct ring bond data
205: ok 14187 # SSSR size matches reference
205: ok 14188 # correct SSSR count
205: ok 14189 # ring membership passed
205: ok 14190 # correct SSSR count
205: ok 14191 # ring membership passed
205: ok 14192 # correct SSSR count
205: ok 14193 # ring membership passed
205: ok 14194 # correct SSSR count
205: ok 14195 # ring membership passed
205: ok 14196 # correct SSSR count
205: ok 14197 # ring membership passed
205: ok 14198 # correct SSSR count
205: ok 14199 # ring membership passed
205: ok 14200 # correct SSSR count
205: ok 14201 # ring membership passed
205: ok 14202 # correct SSSR count
205: ok 14203 # ring membership passed
205: ok 14204 # correct SSSR count
205: ok 14205 # ring membership passed
205: ok 14206 # correct SSSR count
205: ok 14207 # ring membership passed
205: ok 14208 # correct SSSR count
205: ok 14209 # ring membership passed
205: ok 14210 # correct SSSR count
205: ok 14211 # ring membership passed
205: ok 14212 # correct SSSR count
205: ok 14213 # ring membership passed
205: ok 14214 # correct SSSR count
205: ok 14215 # ring membership passed
205: ok 14216 # correct SSSR count
205: ok 14217 # ring membership passed
205: ok 14218 # correct SSSR count
205: ok 14219 # ring membership passed
205: ok 14220 # correct SSSR count
205: ok 14221 # ring membership passed
205: ok 14222 # correct SSSR count
205: ok 14223 # ring membership passed
205: ok 14224 # correct SSSR count
205: ok 14225 # ring membership passed
205: ok 14226 # correct SSSR count
205: ok 14227 # ring membership passed
205: ok 14228 # correct SSSR count
205: ok 14229 # ring membership passed
205: ok 14230 # correct SSSR count
205: ok 14231 # ring membership passed
205: ok 14232 # correct ring bond data
205: ok 14233 # correct ring bond data
205: ok 14234 # correct ring bond data
205: ok 14235 # correct ring bond data
205: ok 14236 # correct ring bond data
205: ok 14237 # correct ring bond data
205: ok 14238 # correct ring bond data
205: ok 14239 # correct ring bond data
205: ok 14240 # correct ring bond data
205: ok 14241 # correct ring bond data
205: ok 14242 # correct ring bond data
205: ok 14243 # correct ring bond data
205: ok 14244 # correct ring bond data
205: ok 14245 # correct ring bond data
205: ok 14246 # correct ring bond data
205: ok 14247 # correct ring bond data
205: ok 14248 # SSSR size matches reference
205: ok 14249 # correct SSSR count
205: ok 14250 # ring membership passed
205: ok 14251 # correct SSSR count
205: ok 14252 # ring membership passed
205: ok 14253 # correct SSSR count
205: ok 14254 # ring membership passed
205: ok 14255 # correct SSSR count
205: ok 14256 # ring membership passed
205: ok 14257 # correct SSSR count
205: ok 14258 # ring membership passed
205: ok 14259 # correct SSSR count
205: ok 14260 # ring membership passed
205: ok 14261 # correct SSSR count
205: ok 14262 # ring membership passed
205: ok 14263 # correct SSSR count
205: ok 14264 # ring membership passed
205: ok 14265 # correct SSSR count
205: ok 14266 # ring membership passed
205: ok 14267 # correct SSSR count
205: ok 14268 # ring membership passed
205: ok 14269 # correct SSSR count
205: ok 14270 # ring membership passed
205: ok 14271 # correct SSSR count
205: ok 14272 # ring membership passed
205: ok 14273 # correct SSSR count
205: ok 14274 # ring membership passed
205: ok 14275 # correct SSSR count
205: ok 14276 # ring membership passed
205: ok 14277 # correct SSSR count
205: ok 14278 # ring membership passed
205: ok 14279 # correct ring bond data
205: ok 14280 # correct ring bond data
205: ok 14281 # correct ring bond data
205: ok 14282 # correct ring bond data
205: ok 14283 # correct ring bond data
205: ok 14284 # correct ring bond data
205: ok 14285 # correct ring bond data
205: ok 14286 # correct ring bond data
205: ok 14287 # correct ring bond data
205: ok 14288 # correct ring bond data
205: ok 14289 # correct ring bond data
205: ok 14290 # correct ring bond data
205: ok 14291 # correct ring bond data
205: ok 14292 # correct ring bond data
205: ok 14293 # correct ring bond data
205: ok 14294 # correct ring bond data
205: ok 14295 # correct ring bond data
205: ok 14296 # correct ring bond data
205: ok 14297 # correct ring bond data
205: ok 14298 # correct ring bond data
205: ok 14299 # correct ring bond data
205: ok 14300 # correct ring bond data
205: ok 14301 # correct ring bond data
205: ok 14302 # correct ring bond data
205: ok 14303 # correct ring bond data
205: ok 14304 # correct ring bond data
205: ok 14305 # correct ring bond data
205: ok 14306 # correct ring bond data
205: ok 14307 # correct ring bond data
205: ok 14308 # correct ring bond data
205: ok 14309 # correct ring bond data
205: ok 14310 # correct ring bond data
205: ok 14311 # correct ring bond data
205: ok 14312 # correct ring bond data
205: ok 14313 # correct ring bond data
205: ok 14314 # correct ring bond data
205: ok 14315 # correct ring bond data
205: ok 14316 # correct ring bond data
205: ok 14317 # correct ring bond data
205: ok 14318 # correct ring bond data
205: ok 14319 # correct ring bond data
205: ok 14320 # correct ring bond data
205: ok 14321 # correct ring bond data
205: ok 14322 # correct ring bond data
205: ok 14323 # correct ring bond data
205: ok 14324 # correct ring bond data
205: ok 14325 # correct ring bond data
205: ok 14326 # SSSR size matches reference
205: ok 14327 # correct SSSR count
205: ok 14328 # ring membership passed
205: ok 14329 # correct SSSR count
205: ok 14330 # ring membership passed
205: ok 14331 # correct SSSR count
205: ok 14332 # ring membership passed
205: ok 14333 # correct SSSR count
205: ok 14334 # ring membership passed
205: ok 14335 # correct SSSR count
205: ok 14336 # ring membership passed
205: ok 14337 # correct SSSR count
205: ok 14338 # ring membership passed
205: ok 14339 # correct SSSR count
205: ok 14340 # ring membership passed
205: ok 14341 # correct SSSR count
205: ok 14342 # ring membership passed
205: ok 14343 # correct SSSR count
205: ok 14344 # ring membership passed
205: ok 14345 # correct SSSR count
205: ok 14346 # ring membership passed
205: ok 14347 # correct SSSR count
205: ok 14348 # ring membership passed
205: ok 14349 # correct SSSR count
205: ok 14350 # ring membership passed
205: ok 14351 # correct SSSR count
205: ok 14352 # ring membership passed
205: ok 14353 # correct SSSR count
205: ok 14354 # ring membership passed
205: ok 14355 # correct SSSR count
205: ok 14356 # ring membership passed
205: ok 14357 # correct SSSR count
205: ok 14358 # ring membership passed
205: ok 14359 # correct SSSR count
205: ok 14360 # ring membership passed
205: ok 14361 # correct SSSR count
205: ok 14362 # ring membership passed
205: ok 14363 # correct SSSR count
205: ok 14364 # ring membership passed
205: ok 14365 # correct SSSR count
205: ok 14366 # ring membership passed
205: ok 14367 # correct SSSR count
205: ok 14368 # ring membership passed
205: ok 14369 # correct SSSR count
205: ok 14370 # ring membership passed
205: ok 14371 # correct SSSR count
205: ok 14372 # ring membership passed
205: ok 14373 # correct SSSR count
205: ok 14374 # ring membership passed
205: ok 14375 # correct SSSR count
205: ok 14376 # ring membership passed
205: ok 14377 # correct SSSR count
205: ok 14378 # ring membership passed
205: ok 14379 # correct SSSR count
205: ok 14380 # ring membership passed
205: ok 14381 # correct SSSR count
205: ok 14382 # ring membership passed
205: ok 14383 # correct SSSR count
205: ok 14384 # ring membership passed
205: ok 14385 # correct SSSR count
205: ok 14386 # ring membership passed
205: ok 14387 # correct SSSR count
205: ok 14388 # ring membership passed
205: ok 14389 # correct SSSR count
205: ok 14390 # ring membership passed
205: ok 14391 # correct SSSR count
205: ok 14392 # ring membership passed
205: ok 14393 # correct SSSR count
205: ok 14394 # ring membership passed
205: ok 14395 # correct SSSR count
205: ok 14396 # ring membership passed
205: ok 14397 # correct SSSR count
205: ok 14398 # ring membership passed
205: ok 14399 # correct SSSR count
205: ok 14400 # ring membership passed
205: ok 14401 # correct SSSR count
205: ok 14402 # ring membership passed
205: ok 14403 # correct SSSR count
205: ok 14404 # ring membership passed
205: ok 14405 # correct SSSR count
205: ok 14406 # ring membership passed
205: ok 14407 # correct SSSR count
205: ok 14408 # ring membership passed
205: ok 14409 # correct SSSR count
205: ok 14410 # ring membership passed
205: ok 14411 # correct SSSR count
205: ok 14412 # ring membership passed
205: ok 14413 # correct SSSR count
205: ok 14414 # ring membership passed
205: ok 14415 # correct SSSR count
205: ok 14416 # ring membership passed
205: ok 14417 # correct ring bond data
205: ok 14418 # correct ring bond data
205: ok 14419 # correct ring bond data
205: ok 14420 # correct ring bond data
205: ok 14421 # correct ring bond data
205: ok 14422 # correct ring bond data
205: ok 14423 # correct ring bond data
205: ok 14424 # correct ring bond data
205: ok 14425 # correct ring bond data
205: ok 14426 # correct ring bond data
205: ok 14427 # correct ring bond data
205: ok 14428 # correct ring bond data
205: ok 14429 # correct ring bond data
205: ok 14430 # correct ring bond data
205: ok 14431 # correct ring bond data
205: ok 14432 # correct ring bond data
205: ok 14433 # correct ring bond data
205: ok 14434 # correct ring bond data
205: ok 14435 # correct ring bond data
205: ok 14436 # correct ring bond data
205: ok 14437 # correct ring bond data
205: ok 14438 # correct ring bond data
205: ok 14439 # correct ring bond data
205: ok 14440 # correct ring bond data
205: ok 14441 # correct ring bond data
205: ok 14442 # correct ring bond data
205: ok 14443 # correct ring bond data
205: ok 14444 # correct ring bond data
205: ok 14445 # correct ring bond data
205: ok 14446 # correct ring bond data
205: ok 14447 # correct ring bond data
205: ok 14448 # correct ring bond data
205: ok 14449 # correct ring bond data
205: ok 14450 # correct ring bond data
205: ok 14451 # correct ring bond data
205: ok 14452 # correct ring bond data
205: ok 14453 # correct ring bond data
205: ok 14454 # SSSR size matches reference
205: ok 14455 # correct SSSR count
205: ok 14456 # ring membership passed
205: ok 14457 # correct SSSR count
205: ok 14458 # ring membership passed
205: ok 14459 # correct SSSR count
205: ok 14460 # ring membership passed
205: ok 14461 # correct SSSR count
205: ok 14462 # ring membership passed
205: ok 14463 # correct SSSR count
205: ok 14464 # ring membership passed
205: ok 14465 # correct SSSR count
205: ok 14466 # ring membership passed
205: ok 14467 # correct SSSR count
205: ok 14468 # ring membership passed
205: ok 14469 # correct SSSR count
205: ok 14470 # ring membership passed
205: ok 14471 # correct SSSR count
205: ok 14472 # ring membership passed
205: ok 14473 # correct SSSR count
205: ok 14474 # ring membership passed
205: ok 14475 # correct SSSR count
205: ok 14476 # ring membership passed
205: ok 14477 # correct SSSR count
205: ok 14478 # ring membership passed
205: ok 14479 # correct SSSR count
205: ok 14480 # ring membership passed
205: ok 14481 # correct SSSR count
205: ok 14482 # ring membership passed
205: ok 14483 # correct SSSR count
205: ok 14484 # ring membership passed
205: ok 14485 # correct SSSR count
205: ok 14486 # ring membership passed
205: ok 14487 # correct SSSR count
205: ok 14488 # ring membership passed
205: ok 14489 # correct SSSR count
205: ok 14490 # ring membership passed
205: ok 14491 # correct SSSR count
205: ok 14492 # ring membership passed
205: ok 14493 # correct SSSR count
205: ok 14494 # ring membership passed
205: ok 14495 # correct SSSR count
205: ok 14496 # ring membership passed
205: ok 14497 # correct SSSR count
205: ok 14498 # ring membership passed
205: ok 14499 # correct SSSR count
205: ok 14500 # ring membership passed
205: ok 14501 # correct SSSR count
205: ok 14502 # ring membership passed
205: ok 14503 # correct SSSR count
205: ok 14504 # ring membership passed
205: ok 14505 # correct SSSR count
205: ok 14506 # ring membership passed
205: ok 14507 # correct SSSR count
205: ok 14508 # ring membership passed
205: ok 14509 # correct SSSR count
205: ok 14510 # ring membership passed
205: ok 14511 # correct SSSR count
205: ok 14512 # ring membership passed
205: ok 14513 # correct SSSR count
205: ok 14514 # ring membership passed
205: ok 14515 # correct SSSR count
205: ok 14516 # ring membership passed
205: ok 14517 # correct SSSR count
205: ok 14518 # ring membership passed
205: ok 14519 # correct SSSR count
205: ok 14520 # ring membership passed
205: ok 14521 # correct ring bond data
205: ok 14522 # correct ring bond data
205: ok 14523 # correct ring bond data
205: ok 14524 # correct ring bond data
205: ok 14525 # correct ring bond data
205: ok 14526 # correct ring bond data
205: ok 14527 # correct ring bond data
205: ok 14528 # correct ring bond data
205: ok 14529 # correct ring bond data
205: ok 14530 # correct ring bond data
205: ok 14531 # correct ring bond data
205: ok 14532 # correct ring bond data
205: ok 14533 # correct ring bond data
205: ok 14534 # correct ring bond data
205: ok 14535 # correct ring bond data
205: ok 14536 # correct ring bond data
205: ok 14537 # correct ring bond data
205: ok 14538 # correct ring bond data
205: ok 14539 # correct ring bond data
205: ok 14540 # correct ring bond data
205: ok 14541 # correct ring bond data
205: ok 14542 # correct ring bond data
205: ok 14543 # correct ring bond data
205: ok 14544 # correct ring bond data
205: ok 14545 # correct ring bond data
205: ok 14546 # correct ring bond data
205: ok 14547 # SSSR size matches reference
205: ok 14548 # correct SSSR count
205: ok 14549 # ring membership passed
205: ok 14550 # correct SSSR count
205: ok 14551 # ring membership passed
205: ok 14552 # correct SSSR count
205: ok 14553 # ring membership passed
205: ok 14554 # correct SSSR count
205: ok 14555 # ring membership passed
205: ok 14556 # correct SSSR count
205: ok 14557 # ring membership passed
205: ok 14558 # correct SSSR count
205: ok 14559 # ring membership passed
205: ok 14560 # correct SSSR count
205: ok 14561 # ring membership passed
205: ok 14562 # correct SSSR count
205: ok 14563 # ring membership passed
205: ok 14564 # correct SSSR count
205: ok 14565 # ring membership passed
205: ok 14566 # correct SSSR count
205: ok 14567 # ring membership passed
205: ok 14568 # correct SSSR count
205: ok 14569 # ring membership passed
205: ok 14570 # correct SSSR count
205: ok 14571 # ring membership passed
205: ok 14572 # correct SSSR count
205: ok 14573 # ring membership passed
205: ok 14574 # correct SSSR count
205: ok 14575 # ring membership passed
205: ok 14576 # correct SSSR count
205: ok 14577 # ring membership passed
205: ok 14578 # correct SSSR count
205: ok 14579 # ring membership passed
205: ok 14580 # correct SSSR count
205: ok 14581 # ring membership passed
205: ok 14582 # correct SSSR count
205: ok 14583 # ring membership passed
205: ok 14584 # correct SSSR count
205: ok 14585 # ring membership passed
205: ok 14586 # correct SSSR count
205: ok 14587 # ring membership passed
205: ok 14588 # correct SSSR count
205: ok 14589 # ring membership passed
205: ok 14590 # correct SSSR count
205: ok 14591 # ring membership passed
205: ok 14592 # correct SSSR count
205: ok 14593 # ring membership passed
205: ok 14594 # correct SSSR count
205: ok 14595 # ring membership passed
205: ok 14596 # correct SSSR count
205: ok 14597 # ring membership passed
205: ok 14598 # correct SSSR count
205: ok 14599 # ring membership passed
205: ok 14600 # correct ring bond data
205: ok 14601 # correct ring bond data
205: ok 14602 # correct ring bond data
205: ok 14603 # correct ring bond data
205: ok 14604 # correct ring bond data
205: ok 14605 # correct ring bond data
205: ok 14606 # correct ring bond data
205: ok 14607 # correct ring bond data
205: ok 14608 # correct ring bond data
205: ok 14609 # correct ring bond data
205: ok 14610 # correct ring bond data
205: ok 14611 # correct ring bond data
205: ok 14612 # correct ring bond data
205: ok 14613 # correct ring bond data
205: ok 14614 # correct ring bond data
205: ok 14615 # correct ring bond data
205: ok 14616 # correct ring bond data
205: ok 14617 # correct ring bond data
205: ok 14618 # correct ring bond data
205: ok 14619 # correct ring bond data
205: ok 14620 # correct ring bond data
205: ok 14621 # correct ring bond data
205: ok 14622 # correct ring bond data
205: ok 14623 # correct ring bond data
205: ok 14624 # correct ring bond data
205: ok 14625 # correct ring bond data
205: ok 14626 # correct ring bond data
205: ok 14627 # correct ring bond data
205: ok 14628 # correct ring bond data
205: ok 14629 # correct ring bond data
205: ok 14630 # correct ring bond data
205: ok 14631 # correct ring bond data
205: ok 14632 # correct ring bond data
205: ok 14633 # correct ring bond data
205: ok 14634 # correct ring bond data
205: ok 14635 # correct ring bond data
205: ok 14636 # correct ring bond data
205: ok 14637 # correct ring bond data
205: ok 14638 # correct ring bond data
205: ok 14639 # correct ring bond data
205: ok 14640 # correct ring bond data
205: ok 14641 # correct ring bond data
205: ok 14642 # SSSR size matches reference
205: ok 14643 # correct SSSR count
205: ok 14644 # ring membership passed
205: ok 14645 # correct SSSR count
205: ok 14646 # ring membership passed
205: ok 14647 # correct SSSR count
205: ok 14648 # ring membership passed
205: ok 14649 # correct SSSR count
205: ok 14650 # ring membership passed
205: ok 14651 # correct SSSR count
205: ok 14652 # ring membership passed
205: ok 14653 # correct SSSR count
205: ok 14654 # ring membership passed
205: ok 14655 # correct SSSR count
205: ok 14656 # ring membership passed
205: ok 14657 # correct SSSR count
205: ok 14658 # ring membership passed
205: ok 14659 # correct SSSR count
205: ok 14660 # ring membership passed
205: ok 14661 # correct SSSR count
205: ok 14662 # ring membership passed
205: ok 14663 # correct SSSR count
205: ok 14664 # ring membership passed
205: ok 14665 # correct SSSR count
205: ok 14666 # ring membership passed
205: ok 14667 # correct SSSR count
205: ok 14668 # ring membership passed
205: ok 14669 # correct SSSR count
205: ok 14670 # ring membership passed
205: ok 14671 # correct SSSR count
205: ok 14672 # ring membership passed
205: ok 14673 # correct SSSR count
205: ok 14674 # ring membership passed
205: ok 14675 # correct SSSR count
205: ok 14676 # ring membership passed
205: ok 14677 # correct SSSR count
205: ok 14678 # ring membership passed
205: ok 14679 # correct SSSR count
205: ok 14680 # ring membership passed
205: ok 14681 # correct SSSR count
205: ok 14682 # ring membership passed
205: ok 14683 # correct SSSR count
205: ok 14684 # ring membership passed
205: ok 14685 # correct SSSR count
205: ok 14686 # ring membership passed
205: ok 14687 # correct SSSR count
205: ok 14688 # ring membership passed
205: ok 14689 # correct SSSR count
205: ok 14690 # ring membership passed
205: ok 14691 # correct SSSR count
205: ok 14692 # ring membership passed
205: ok 14693 # correct SSSR count
205: ok 14694 # ring membership passed
205: ok 14695 # correct SSSR count
205: ok 14696 # ring membership passed
205: ok 14697 # correct SSSR count
205: ok 14698 # ring membership passed
205: ok 14699 # correct SSSR count
205: ok 14700 # ring membership passed
205: ok 14701 # correct SSSR count
205: ok 14702 # ring membership passed
205: ok 14703 # correct SSSR count
205: ok 14704 # ring membership passed
205: ok 14705 # correct SSSR count
205: ok 14706 # ring membership passed
205: ok 14707 # correct SSSR count
205: ok 14708 # ring membership passed
205: ok 14709 # correct SSSR count
205: ok 14710 # ring membership passed
205: ok 14711 # correct SSSR count
205: ok 14712 # ring membership passed
205: ok 14713 # correct SSSR count
205: ok 14714 # ring membership passed
205: ok 14715 # correct SSSR count
205: ok 14716 # ring membership passed
205: ok 14717 # correct SSSR count
205: ok 14718 # ring membership passed
205: ok 14719 # correct SSSR count
205: ok 14720 # ring membership passed
205: ok 14721 # correct SSSR count
205: ok 14722 # ring membership passed
205: ok 14723 # correct SSSR count
205: ok 14724 # ring membership passed
205: ok 14725 # correct ring bond data
205: ok 14726 # correct ring bond data
205: ok 14727 # correct ring bond data
205: ok 14728 # correct ring bond data
205: ok 14729 # correct ring bond data
205: ok 14730 # correct ring bond data
205: ok 14731 # correct ring bond data
205: ok 14732 # correct ring bond data
205: ok 14733 # correct ring bond data
205: ok 14734 # correct ring bond data
205: ok 14735 # correct ring bond data
205: ok 14736 # correct ring bond data
205: ok 14737 # correct ring bond data
205: ok 14738 # correct ring bond data
205: ok 14739 # correct ring bond data
205: ok 14740 # SSSR size matches reference
205: ok 14741 # correct SSSR count
205: ok 14742 # ring membership passed
205: ok 14743 # correct SSSR count
205: ok 14744 # ring membership passed
205: ok 14745 # correct SSSR count
205: ok 14746 # ring membership passed
205: ok 14747 # correct SSSR count
205: ok 14748 # ring membership passed
205: ok 14749 # correct SSSR count
205: ok 14750 # ring membership passed
205: ok 14751 # correct SSSR count
205: ok 14752 # ring membership passed
205: ok 14753 # correct SSSR count
205: ok 14754 # ring membership passed
205: ok 14755 # correct SSSR count
205: ok 14756 # ring membership passed
205: ok 14757 # correct SSSR count
205: ok 14758 # ring membership passed
205: ok 14759 # correct SSSR count
205: ok 14760 # ring membership passed
205: ok 14761 # correct SSSR count
205: ok 14762 # ring membership passed
205: ok 14763 # correct SSSR count
205: ok 14764 # ring membership passed
205: ok 14765 # correct SSSR count
205: ok 14766 # ring membership passed
205: ok 14767 # correct SSSR count
205: ok 14768 # ring membership passed
205: ok 14769 # correct ring bond data
205: ok 14770 # correct ring bond data
205: ok 14771 # correct ring bond data
205: ok 14772 # correct ring bond data
205: ok 14773 # correct ring bond data
205: ok 14774 # correct ring bond data
205: ok 14775 # correct ring bond data
205: ok 14776 # correct ring bond data
205: ok 14777 # correct ring bond data
205: ok 14778 # correct ring bond data
205: ok 14779 # correct ring bond data
205: ok 14780 # SSSR size matches reference
205: ok 14781 # correct SSSR count
205: ok 14782 # ring membership passed
205: ok 14783 # correct SSSR count
205: ok 14784 # ring membership passed
205: ok 14785 # correct SSSR count
205: ok 14786 # ring membership passed
205: ok 14787 # correct SSSR count
205: ok 14788 # ring membership passed
205: ok 14789 # correct SSSR count
205: ok 14790 # ring membership passed
205: ok 14791 # correct SSSR count
205: ok 14792 # ring membership passed
205: ok 14793 # correct SSSR count
205: ok 14794 # ring membership passed
205: ok 14795 # correct SSSR count
205: ok 14796 # ring membership passed
205: ok 14797 # correct SSSR count
205: ok 14798 # ring membership passed
205: ok 14799 # correct SSSR count
205: ok 14800 # ring membership passed
205: ok 14801 # correct SSSR count
205: ok 14802 # ring membership passed
205: ok 14803 # correct SSSR count
205: ok 14804 # ring membership passed
205: ok 14805 # correct ring bond data
205: ok 14806 # correct ring bond data
205: ok 14807 # correct ring bond data
205: ok 14808 # correct ring bond data
205: ok 14809 # correct ring bond data
205: ok 14810 # correct ring bond data
205: ok 14811 # correct ring bond data
205: ok 14812 # correct ring bond data
205: ok 14813 # SSSR size matches reference
205: ok 14814 # correct SSSR count
205: ok 14815 # ring membership passed
205: ok 14816 # correct SSSR count
205: ok 14817 # ring membership passed
205: ok 14818 # correct SSSR count
205: ok 14819 # ring membership passed
205: ok 14820 # correct SSSR count
205: ok 14821 # ring membership passed
205: ok 14822 # correct SSSR count
205: ok 14823 # ring membership passed
205: ok 14824 # correct SSSR count
205: ok 14825 # ring membership passed
205: ok 14826 # correct SSSR count
205: ok 14827 # ring membership passed
205: ok 14828 # correct SSSR count
205: ok 14829 # ring membership passed
205: ok 14830 # correct SSSR count
205: ok 14831 # ring membership passed
205: ok 14832 # correct SSSR count
205: ok 14833 # ring membership passed
205: ok 14834 # correct ring bond data
205: ok 14835 # correct ring bond data
205: ok 14836 # correct ring bond data
205: ok 14837 # correct ring bond data
205: ok 14838 # correct ring bond data
205: ok 14839 # correct ring bond data
205: ok 14840 # correct ring bond data
205: ok 14841 # correct ring bond data
205: ok 14842 # correct ring bond data
205: ok 14843 # correct ring bond data
205: ok 14844 # correct ring bond data
205: ok 14845 # correct ring bond data
205: ok 14846 # correct ring bond data
205: ok 14847 # correct ring bond data
205: ok 14848 # correct ring bond data
205: ok 14849 # SSSR size matches reference
205: ok 14850 # correct SSSR count
205: ok 14851 # ring membership passed
205: ok 14852 # correct SSSR count
205: ok 14853 # ring membership passed
205: ok 14854 # correct SSSR count
205: ok 14855 # ring membership passed
205: ok 14856 # correct SSSR count
205: ok 14857 # ring membership passed
205: ok 14858 # correct SSSR count
205: ok 14859 # ring membership passed
205: ok 14860 # correct SSSR count
205: ok 14861 # ring membership passed
205: ok 14862 # correct SSSR count
205: ok 14863 # ring membership passed
205: ok 14864 # correct SSSR count
205: ok 14865 # ring membership passed
205: ok 14866 # correct SSSR count
205: ok 14867 # ring membership passed
205: ok 14868 # correct SSSR count
205: ok 14869 # ring membership passed
205: ok 14870 # correct SSSR count
205: ok 14871 # ring membership passed
205: ok 14872 # correct SSSR count
205: ok 14873 # ring membership passed
205: ok 14874 # correct SSSR count
205: ok 14875 # ring membership passed
205: ok 14876 # correct SSSR count
205: ok 14877 # ring membership passed
205: ok 14878 # correct SSSR count
205: ok 14879 # ring membership passed
205: ok 14880 # correct SSSR count
205: ok 14881 # ring membership passed
205: ok 14882 # correct ring bond data
205: ok 14883 # correct ring bond data
205: ok 14884 # correct ring bond data
205: ok 14885 # correct ring bond data
205: ok 14886 # correct ring bond data
205: ok 14887 # correct ring bond data
205: ok 14888 # correct ring bond data
205: ok 14889 # correct ring bond data
205: ok 14890 # correct ring bond data
205: ok 14891 # correct ring bond data
205: ok 14892 # correct ring bond data
205: ok 14893 # SSSR size matches reference
205: ok 14894 # correct SSSR count
205: ok 14895 # ring membership passed
205: ok 14896 # correct SSSR count
205: ok 14897 # ring membership passed
205: ok 14898 # correct SSSR count
205: ok 14899 # ring membership passed
205: ok 14900 # correct SSSR count
205: ok 14901 # ring membership passed
205: ok 14902 # correct SSSR count
205: ok 14903 # ring membership passed
205: ok 14904 # correct SSSR count
205: ok 14905 # ring membership passed
205: ok 14906 # correct SSSR count
205: ok 14907 # ring membership passed
205: ok 14908 # correct SSSR count
205: ok 14909 # ring membership passed
205: ok 14910 # correct SSSR count
205: ok 14911 # ring membership passed
205: ok 14912 # correct SSSR count
205: ok 14913 # ring membership passed
205: ok 14914 # correct SSSR count
205: ok 14915 # ring membership passed
205: ok 14916 # correct SSSR count
205: ok 14917 # ring membership passed
205: ok 14918 # correct SSSR count
205: ok 14919 # ring membership passed
205: ok 14920 # correct ring bond data
205: ok 14921 # correct ring bond data
205: ok 14922 # correct ring bond data
205: ok 14923 # correct ring bond data
205: ok 14924 # correct ring bond data
205: ok 14925 # correct ring bond data
205: ok 14926 # SSSR size matches reference
205: ok 14927 # correct SSSR count
205: ok 14928 # ring membership passed
205: ok 14929 # correct SSSR count
205: ok 14930 # ring membership passed
205: ok 14931 # correct SSSR count
205: ok 14932 # ring membership passed
205: ok 14933 # correct SSSR count
205: ok 14934 # ring membership passed
205: ok 14935 # correct SSSR count
205: ok 14936 # ring membership passed
205: ok 14937 # correct SSSR count
205: ok 14938 # ring membership passed
205: ok 14939 # correct SSSR count
205: ok 14940 # ring membership passed
205: ok 14941 # correct SSSR count
205: ok 14942 # ring membership passed
205: ok 14943 # correct ring bond data
205: ok 14944 # correct ring bond data
205: ok 14945 # correct ring bond data
205: ok 14946 # correct ring bond data
205: ok 14947 # correct ring bond data
205: ok 14948 # correct ring bond data
205: ok 14949 # correct ring bond data
205: ok 14950 # correct ring bond data
205: ok 14951 # correct ring bond data
205: ok 14952 # correct ring bond data
205: ok 14953 # correct ring bond data
205: ok 14954 # correct ring bond data
205: ok 14955 # correct ring bond data
205: ok 14956 # SSSR size matches reference
205: ok 14957 # correct SSSR count
205: ok 14958 # ring membership passed
205: ok 14959 # correct SSSR count
205: ok 14960 # ring membership passed
205: ok 14961 # correct SSSR count
205: ok 14962 # ring membership passed
205: ok 14963 # correct SSSR count
205: ok 14964 # ring membership passed
205: ok 14965 # correct SSSR count
205: ok 14966 # ring membership passed
205: ok 14967 # correct SSSR count
205: ok 14968 # ring membership passed
205: ok 14969 # correct SSSR count
205: ok 14970 # ring membership passed
205: ok 14971 # correct SSSR count
205: ok 14972 # ring membership passed
205: ok 14973 # correct SSSR count
205: ok 14974 # ring membership passed
205: ok 14975 # correct SSSR count
205: ok 14976 # ring membership passed
205: ok 14977 # correct SSSR count
205: ok 14978 # ring membership passed
205: ok 14979 # correct SSSR count
205: ok 14980 # ring membership passed
205: ok 14981 # correct SSSR count
205: ok 14982 # ring membership passed
205: ok 14983 # correct ring bond data
205: ok 14984 # correct ring bond data
205: ok 14985 # correct ring bond data
205: ok 14986 # correct ring bond data
205: ok 14987 # correct ring bond data
205: ok 14988 # correct ring bond data
205: ok 14989 # SSSR size matches reference
205: ok 14990 # correct SSSR count
205: ok 14991 # ring membership passed
205: ok 14992 # correct SSSR count
205: ok 14993 # ring membership passed
205: ok 14994 # correct SSSR count
205: ok 14995 # ring membership passed
205: ok 14996 # correct SSSR count
205: ok 14997 # ring membership passed
205: ok 14998 # correct SSSR count
205: ok 14999 # ring membership passed
205: ok 15000 # correct SSSR count
205: ok 15001 # ring membership passed
205: ok 15002 # correct ring bond data
205: ok 15003 # correct ring bond data
205: ok 15004 # correct ring bond data
205: ok 15005 # correct ring bond data
205: ok 15006 # correct ring bond data
205: ok 15007 # correct ring bond data
205: ok 15008 # SSSR size matches reference
205: ok 15009 # correct SSSR count
205: ok 15010 # ring membership passed
205: ok 15011 # correct SSSR count
205: ok 15012 # ring membership passed
205: ok 15013 # correct SSSR count
205: ok 15014 # ring membership passed
205: ok 15015 # correct SSSR count
205: ok 15016 # ring membership passed
205: ok 15017 # correct SSSR count
205: ok 15018 # ring membership passed
205: ok 15019 # correct SSSR count
205: ok 15020 # ring membership passed
205: ok 15021 # correct ring bond data
205: ok 15022 # correct ring bond data
205: ok 15023 # correct ring bond data
205: ok 15024 # correct ring bond data
205: ok 15025 # correct ring bond data
205: ok 15026 # SSSR size matches reference
205: ok 15027 # correct SSSR count
205: ok 15028 # ring membership passed
205: ok 15029 # correct SSSR count
205: ok 15030 # ring membership passed
205: ok 15031 # correct SSSR count
205: ok 15032 # ring membership passed
205: ok 15033 # correct SSSR count
205: ok 15034 # ring membership passed
205: ok 15035 # correct SSSR count
205: ok 15036 # ring membership passed
205: ok 15037 # correct ring bond data
205: ok 15038 # correct ring bond data
205: ok 15039 # correct ring bond data
205: ok 15040 # correct ring bond data
205: ok 15041 # correct ring bond data
205: ok 15042 # correct ring bond data
205: ok 15043 # correct ring bond data
205: ok 15044 # correct ring bond data
205: ok 15045 # correct ring bond data
205: ok 15046 # correct ring bond data
205: ok 15047 # correct ring bond data
205: ok 15048 # correct ring bond data
205: ok 15049 # correct ring bond data
205: ok 15050 # correct ring bond data
205: ok 15051 # correct ring bond data
205: ok 15052 # correct ring bond data
205: ok 15053 # correct ring bond data
205: ok 15054 # correct ring bond data
205: ok 15055 # correct ring bond data
205: ok 15056 # correct ring bond data
205: ok 15057 # correct ring bond data
205: ok 15058 # SSSR size matches reference
205: ok 15059 # correct SSSR count
205: ok 15060 # ring membership passed
205: ok 15061 # correct SSSR count
205: ok 15062 # ring membership passed
205: ok 15063 # correct SSSR count
205: ok 15064 # ring membership passed
205: ok 15065 # correct SSSR count
205: ok 15066 # ring membership passed
205: ok 15067 # correct SSSR count
205: ok 15068 # ring membership passed
205: ok 15069 # correct SSSR count
205: ok 15070 # ring membership passed
205: ok 15071 # correct SSSR count
205: ok 15072 # ring membership passed
205: ok 15073 # correct SSSR count
205: ok 15074 # ring membership passed
205: ok 15075 # correct SSSR count
205: ok 15076 # ring membership passed
205: ok 15077 # correct SSSR count
205: ok 15078 # ring membership passed
205: ok 15079 # correct SSSR count
205: ok 15080 # ring membership passed
205: ok 15081 # correct SSSR count
205: ok 15082 # ring membership passed
205: ok 15083 # correct SSSR count
205: ok 15084 # ring membership passed
205: ok 15085 # correct SSSR count
205: ok 15086 # ring membership passed
205: ok 15087 # correct SSSR count
205: ok 15088 # ring membership passed
205: ok 15089 # correct SSSR count
205: ok 15090 # ring membership passed
205: ok 15091 # correct SSSR count
205: ok 15092 # ring membership passed
205: ok 15093 # correct SSSR count
205: ok 15094 # ring membership passed
205: ok 15095 # correct ring bond data
205: ok 15096 # correct ring bond data
205: ok 15097 # correct ring bond data
205: ok 15098 # correct ring bond data
205: ok 15099 # correct ring bond data
205: ok 15100 # correct ring bond data
205: ok 15101 # correct ring bond data
205: ok 15102 # correct ring bond data
205: ok 15103 # correct ring bond data
205: ok 15104 # correct ring bond data
205: ok 15105 # correct ring bond data
205: ok 15106 # correct ring bond data
205: ok 15107 # correct ring bond data
205: ok 15108 # correct ring bond data
205: ok 15109 # correct ring bond data
205: ok 15110 # correct ring bond data
205: ok 15111 # correct ring bond data
205: ok 15112 # correct ring bond data
205: ok 15113 # SSSR size matches reference
205: ok 15114 # correct SSSR count
205: ok 15115 # ring membership passed
205: ok 15116 # correct SSSR count
205: ok 15117 # ring membership passed
205: ok 15118 # correct SSSR count
205: ok 15119 # ring membership passed
205: ok 15120 # correct SSSR count
205: ok 15121 # ring membership passed
205: ok 15122 # correct SSSR count
205: ok 15123 # ring membership passed
205: ok 15124 # correct SSSR count
205: ok 15125 # ring membership passed
205: ok 15126 # correct SSSR count
205: ok 15127 # ring membership passed
205: ok 15128 # correct SSSR count
205: ok 15129 # ring membership passed
205: ok 15130 # correct SSSR count
205: ok 15131 # ring membership passed
205: ok 15132 # correct SSSR count
205: ok 15133 # ring membership passed
205: ok 15134 # correct SSSR count
205: ok 15135 # ring membership passed
205: ok 15136 # correct SSSR count
205: ok 15137 # ring membership passed
205: ok 15138 # correct SSSR count
205: ok 15139 # ring membership passed
205: ok 15140 # correct SSSR count
205: ok 15141 # ring membership passed
205: ok 15142 # correct SSSR count
205: ok 15143 # ring membership passed
205: ok 15144 # correct SSSR count
205: ok 15145 # ring membership passed
205: ok 15146 # correct ring bond data
205: ok 15147 # correct ring bond data
205: ok 15148 # correct ring bond data
205: ok 15149 # correct ring bond data
205: ok 15150 # correct ring bond data
205: ok 15151 # correct ring bond data
205: ok 15152 # correct ring bond data
205: ok 15153 # correct ring bond data
205: ok 15154 # correct ring bond data
205: ok 15155 # correct ring bond data
205: ok 15156 # correct ring bond data
205: ok 15157 # correct ring bond data
205: ok 15158 # correct ring bond data
205: ok 15159 # correct ring bond data
205: ok 15160 # correct ring bond data
205: ok 15161 # correct ring bond data
205: ok 15162 # correct ring bond data
205: ok 15163 # correct ring bond data
205: ok 15164 # correct ring bond data
205: ok 15165 # correct ring bond data
205: ok 15166 # correct ring bond data
205: ok 15167 # correct ring bond data
205: ok 15168 # SSSR size matches reference
205: ok 15169 # correct SSSR count
205: ok 15170 # ring membership passed
205: ok 15171 # correct SSSR count
205: ok 15172 # ring membership passed
205: ok 15173 # correct SSSR count
205: ok 15174 # ring membership passed
205: ok 15175 # correct SSSR count
205: ok 15176 # ring membership passed
205: ok 15177 # correct SSSR count
205: ok 15178 # ring membership passed
205: ok 15179 # correct SSSR count
205: ok 15180 # ring membership passed
205: ok 15181 # correct SSSR count
205: ok 15182 # ring membership passed
205: ok 15183 # correct SSSR count
205: ok 15184 # ring membership passed
205: ok 15185 # correct SSSR count
205: ok 15186 # ring membership passed
205: ok 15187 # correct SSSR count
205: ok 15188 # ring membership passed
205: ok 15189 # correct SSSR count
205: ok 15190 # ring membership passed
205: ok 15191 # correct SSSR count
205: ok 15192 # ring membership passed
205: ok 15193 # correct SSSR count
205: ok 15194 # ring membership passed
205: ok 15195 # correct SSSR count
205: ok 15196 # ring membership passed
205: ok 15197 # correct SSSR count
205: ok 15198 # ring membership passed
205: ok 15199 # correct SSSR count
205: ok 15200 # ring membership passed
205: ok 15201 # correct SSSR count
205: ok 15202 # ring membership passed
205: ok 15203 # correct SSSR count
205: ok 15204 # ring membership passed
205: ok 15205 # correct SSSR count
205: ok 15206 # ring membership passed
205: ok 15207 # correct ring bond data
205: ok 15208 # correct ring bond data
205: ok 15209 # correct ring bond data
205: ok 15210 # correct ring bond data
205: ok 15211 # correct ring bond data
205: ok 15212 # correct ring bond data
205: ok 15213 # correct ring bond data
205: ok 15214 # correct ring bond data
205: ok 15215 # correct ring bond data
205: ok 15216 # correct ring bond data
205: ok 15217 # correct ring bond data
205: ok 15218 # correct ring bond data
205: ok 15219 # correct ring bond data
205: ok 15220 # correct ring bond data
205: ok 15221 # correct ring bond data
205: ok 15222 # correct ring bond data
205: ok 15223 # correct ring bond data
205: ok 15224 # correct ring bond data
205: ok 15225 # correct ring bond data
205: ok 15226 # correct ring bond data
205: ok 15227 # correct ring bond data
205: ok 15228 # correct ring bond data
205: ok 15229 # SSSR size matches reference
205: ok 15230 # correct SSSR count
205: ok 15231 # ring membership passed
205: ok 15232 # correct SSSR count
205: ok 15233 # ring membership passed
205: ok 15234 # correct SSSR count
205: ok 15235 # ring membership passed
205: ok 15236 # correct SSSR count
205: ok 15237 # ring membership passed
205: ok 15238 # correct SSSR count
205: ok 15239 # ring membership passed
205: ok 15240 # correct SSSR count
205: ok 15241 # ring membership passed
205: ok 15242 # correct SSSR count
205: ok 15243 # ring membership passed
205: ok 15244 # correct SSSR count
205: ok 15245 # ring membership passed
205: ok 15246 # correct SSSR count
205: ok 15247 # ring membership passed
205: ok 15248 # correct SSSR count
205: ok 15249 # ring membership passed
205: ok 15250 # correct SSSR count
205: ok 15251 # ring membership passed
205: ok 15252 # correct SSSR count
205: ok 15253 # ring membership passed
205: ok 15254 # correct SSSR count
205: ok 15255 # ring membership passed
205: ok 15256 # correct SSSR count
205: ok 15257 # ring membership passed
205: ok 15258 # correct SSSR count
205: ok 15259 # ring membership passed
205: ok 15260 # correct SSSR count
205: ok 15261 # ring membership passed
205: ok 15262 # correct SSSR count
205: ok 15263 # ring membership passed
205: ok 15264 # correct SSSR count
205: ok 15265 # ring membership passed
205: ok 15266 # correct SSSR count
205: ok 15267 # ring membership passed
205: ok 15268 # correct ring bond data
205: ok 15269 # correct ring bond data
205: ok 15270 # correct ring bond data
205: ok 15271 # correct ring bond data
205: ok 15272 # correct ring bond data
205: ok 15273 # correct ring bond data
205: ok 15274 # correct ring bond data
205: ok 15275 # correct ring bond data
205: ok 15276 # correct ring bond data
205: ok 15277 # correct ring bond data
205: ok 15278 # correct ring bond data
205: ok 15279 # correct ring bond data
205: ok 15280 # correct ring bond data
205: ok 15281 # correct ring bond data
205: ok 15282 # correct ring bond data
205: ok 15283 # correct ring bond data
205: ok 15284 # correct ring bond data
205: ok 15285 # correct ring bond data
205: ok 15286 # correct ring bond data
205: ok 15287 # correct ring bond data
205: ok 15288 # correct ring bond data
205: ok 15289 # SSSR size matches reference
205: ok 15290 # correct SSSR count
205: ok 15291 # ring membership passed
205: ok 15292 # correct SSSR count
205: ok 15293 # ring membership passed
205: ok 15294 # correct SSSR count
205: ok 15295 # ring membership passed
205: ok 15296 # correct SSSR count
205: ok 15297 # ring membership passed
205: ok 15298 # correct SSSR count
205: ok 15299 # ring membership passed
205: ok 15300 # correct SSSR count
205: ok 15301 # ring membership passed
205: ok 15302 # correct SSSR count
205: ok 15303 # ring membership passed
205: ok 15304 # correct SSSR count
205: ok 15305 # ring membership passed
205: ok 15306 # correct SSSR count
205: ok 15307 # ring membership passed
205: ok 15308 # correct SSSR count
205: ok 15309 # ring membership passed
205: ok 15310 # correct SSSR count
205: ok 15311 # ring membership passed
205: ok 15312 # correct SSSR count
205: ok 15313 # ring membership passed
205: ok 15314 # correct SSSR count
205: ok 15315 # ring membership passed
205: ok 15316 # correct SSSR count
205: ok 15317 # ring membership passed
205: ok 15318 # correct SSSR count
205: ok 15319 # ring membership passed
205: ok 15320 # correct SSSR count
205: ok 15321 # ring membership passed
205: ok 15322 # correct SSSR count
205: ok 15323 # ring membership passed
205: ok 15324 # correct SSSR count
205: ok 15325 # ring membership passed
205: ok 15326 # correct ring bond data
205: ok 15327 # correct ring bond data
205: ok 15328 # correct ring bond data
205: ok 15329 # correct ring bond data
205: ok 15330 # correct ring bond data
205: ok 15331 # correct ring bond data
205: ok 15332 # correct ring bond data
205: ok 15333 # correct ring bond data
205: ok 15334 # correct ring bond data
205: ok 15335 # correct ring bond data
205: ok 15336 # correct ring bond data
205: ok 15337 # correct ring bond data
205: ok 15338 # correct ring bond data
205: ok 15339 # correct ring bond data
205: ok 15340 # correct ring bond data
205: ok 15341 # correct ring bond data
205: ok 15342 # correct ring bond data
205: ok 15343 # correct ring bond data
205: ok 15344 # SSSR size matches reference
205: ok 15345 # correct SSSR count
205: ok 15346 # ring membership passed
205: ok 15347 # correct SSSR count
205: ok 15348 # ring membership passed
205: ok 15349 # correct SSSR count
205: ok 15350 # ring membership passed
205: ok 15351 # correct SSSR count
205: ok 15352 # ring membership passed
205: ok 15353 # correct SSSR count
205: ok 15354 # ring membership passed
205: ok 15355 # correct SSSR count
205: ok 15356 # ring membership passed
205: ok 15357 # correct SSSR count
205: ok 15358 # ring membership passed
205: ok 15359 # correct SSSR count
205: ok 15360 # ring membership passed
205: ok 15361 # correct SSSR count
205: ok 15362 # ring membership passed
205: ok 15363 # correct SSSR count
205: ok 15364 # ring membership passed
205: ok 15365 # correct SSSR count
205: ok 15366 # ring membership passed
205: ok 15367 # correct SSSR count
205: ok 15368 # ring membership passed
205: ok 15369 # correct SSSR count
205: ok 15370 # ring membership passed
205: ok 15371 # correct SSSR count
205: ok 15372 # ring membership passed
205: ok 15373 # correct SSSR count
205: ok 15374 # ring membership passed
205: ok 15375 # correct SSSR count
205: ok 15376 # ring membership passed
205: ok 15377 # correct ring bond data
205: ok 15378 # correct ring bond data
205: ok 15379 # correct ring bond data
205: ok 15380 # correct ring bond data
205: ok 15381 # correct ring bond data
205: ok 15382 # correct ring bond data
205: ok 15383 # correct ring bond data
205: ok 15384 # correct ring bond data
205: ok 15385 # correct ring bond data
205: ok 15386 # correct ring bond data
205: ok 15387 # correct ring bond data
205: ok 15388 # correct ring bond data
205: ok 15389 # correct ring bond data
205: ok 15390 # correct ring bond data
205: ok 15391 # correct ring bond data
205: ok 15392 # correct ring bond data
205: ok 15393 # SSSR size matches reference
205: ok 15394 # correct SSSR count
205: ok 15395 # ring membership passed
205: ok 15396 # correct SSSR count
205: ok 15397 # ring membership passed
205: ok 15398 # correct SSSR count
205: ok 15399 # ring membership passed
205: ok 15400 # correct SSSR count
205: ok 15401 # ring membership passed
205: ok 15402 # correct SSSR count
205: ok 15403 # ring membership passed
205: ok 15404 # correct SSSR count
205: ok 15405 # ring membership passed
205: ok 15406 # correct SSSR count
205: ok 15407 # ring membership passed
205: ok 15408 # correct SSSR count
205: ok 15409 # ring membership passed
205: ok 15410 # correct SSSR count
205: ok 15411 # ring membership passed
205: ok 15412 # correct SSSR count
205: ok 15413 # ring membership passed
205: ok 15414 # correct SSSR count
205: ok 15415 # ring membership passed
205: ok 15416 # correct SSSR count
205: ok 15417 # ring membership passed
205: ok 15418 # correct SSSR count
205: ok 15419 # ring membership passed
205: ok 15420 # correct SSSR count
205: ok 15421 # ring membership passed
205: ok 15422 # correct SSSR count
205: ok 15423 # ring membership passed
205: ok 15424 # correct ring bond data
205: ok 15425 # correct ring bond data
205: ok 15426 # correct ring bond data
205: ok 15427 # correct ring bond data
205: ok 15428 # correct ring bond data
205: ok 15429 # correct ring bond data
205: ok 15430 # correct ring bond data
205: ok 15431 # correct ring bond data
205: ok 15432 # correct ring bond data
205: ok 15433 # correct ring bond data
205: ok 15434 # correct ring bond data
205: ok 15435 # correct ring bond data
205: ok 15436 # correct ring bond data
205: ok 15437 # correct ring bond data
205: ok 15438 # correct ring bond data
205: ok 15439 # correct ring bond data
205: ok 15440 # correct ring bond data
205: ok 15441 # correct ring bond data
205: ok 15442 # correct ring bond data
205: ok 15443 # SSSR size matches reference
205: ok 15444 # correct SSSR count
205: ok 15445 # ring membership passed
205: ok 15446 # correct SSSR count
205: ok 15447 # ring membership passed
205: ok 15448 # correct SSSR count
205: ok 15449 # ring membership passed
205: ok 15450 # correct SSSR count
205: ok 15451 # ring membership passed
205: ok 15452 # correct SSSR count
205: ok 15453 # ring membership passed
205: ok 15454 # correct SSSR count
205: ok 15455 # ring membership passed
205: ok 15456 # correct SSSR count
205: ok 15457 # ring membership passed
205: ok 15458 # correct SSSR count
205: ok 15459 # ring membership passed
205: ok 15460 # correct SSSR count
205: ok 15461 # ring membership passed
205: ok 15462 # correct SSSR count
205: ok 15463 # ring membership passed
205: ok 15464 # correct SSSR count
205: ok 15465 # ring membership passed
205: ok 15466 # correct SSSR count
205: ok 15467 # ring membership passed
205: ok 15468 # correct SSSR count
205: ok 15469 # ring membership passed
205: ok 15470 # correct SSSR count
205: ok 15471 # ring membership passed
205: ok 15472 # correct SSSR count
205: ok 15473 # ring membership passed
205: ok 15474 # correct SSSR count
205: ok 15475 # ring membership passed
205: ok 15476 # correct SSSR count
205: ok 15477 # ring membership passed
205: ok 15478 # correct ring bond data
205: ok 15479 # correct ring bond data
205: ok 15480 # correct ring bond data
205: ok 15481 # correct ring bond data
205: ok 15482 # correct ring bond data
205: ok 15483 # correct ring bond data
205: ok 15484 # correct ring bond data
205: ok 15485 # correct ring bond data
205: ok 15486 # correct ring bond data
205: ok 15487 # correct ring bond data
205: ok 15488 # correct ring bond data
205: ok 15489 # correct ring bond data
205: ok 15490 # SSSR size matches reference
205: ok 15491 # correct SSSR count
205: ok 15492 # ring membership passed
205: ok 15493 # correct SSSR count
205: ok 15494 # ring membership passed
205: ok 15495 # correct SSSR count
205: ok 15496 # ring membership passed
205: ok 15497 # correct SSSR count
205: ok 15498 # ring membership passed
205: ok 15499 # correct SSSR count
205: ok 15500 # ring membership passed
205: ok 15501 # correct SSSR count
205: ok 15502 # ring membership passed
205: ok 15503 # correct SSSR count
205: ok 15504 # ring membership passed
205: ok 15505 # correct SSSR count
205: ok 15506 # ring membership passed
205: ok 15507 # correct SSSR count
205: ok 15508 # ring membership passed
205: ok 15509 # correct SSSR count
205: ok 15510 # ring membership passed
205: ok 15511 # correct SSSR count
205: ok 15512 # ring membership passed
205: ok 15513 # correct ring bond data
205: ok 15514 # correct ring bond data
205: ok 15515 # correct ring bond data
205: ok 15516 # correct ring bond data
205: ok 15517 # correct ring bond data
205: ok 15518 # correct ring bond data
205: ok 15519 # correct ring bond data
205: ok 15520 # correct ring bond data
205: ok 15521 # correct ring bond data
205: ok 15522 # correct ring bond data
205: ok 15523 # correct ring bond data
205: ok 15524 # correct ring bond data
205: ok 15525 # correct ring bond data
205: ok 15526 # correct ring bond data
205: ok 15527 # correct ring bond data
205: ok 15528 # correct ring bond data
205: ok 15529 # correct ring bond data
205: ok 15530 # correct ring bond data
205: ok 15531 # correct ring bond data
205: ok 15532 # correct ring bond data
205: ok 15533 # correct ring bond data
205: ok 15534 # correct ring bond data
205: ok 15535 # SSSR size matches reference
205: ok 15536 # correct SSSR count
205: ok 15537 # ring membership passed
205: ok 15538 # correct SSSR count
205: ok 15539 # ring membership passed
205: ok 15540 # correct SSSR count
205: ok 15541 # ring membership passed
205: ok 15542 # correct SSSR count
205: ok 15543 # ring membership passed
205: ok 15544 # correct SSSR count
205: ok 15545 # ring membership passed
205: ok 15546 # correct SSSR count
205: ok 15547 # ring membership passed
205: ok 15548 # correct SSSR count
205: ok 15549 # ring membership passed
205: ok 15550 # correct SSSR count
205: ok 15551 # ring membership passed
205: ok 15552 # correct SSSR count
205: ok 15553 # ring membership passed
205: ok 15554 # correct SSSR count
205: ok 15555 # ring membership passed
205: ok 15556 # correct SSSR count
205: ok 15557 # ring membership passed
205: ok 15558 # correct SSSR count
205: ok 15559 # ring membership passed
205: ok 15560 # correct SSSR count
205: ok 15561 # ring membership passed
205: ok 15562 # correct SSSR count
205: ok 15563 # ring membership passed
205: ok 15564 # correct SSSR count
205: ok 15565 # ring membership passed
205: ok 15566 # correct SSSR count
205: ok 15567 # ring membership passed
205: ok 15568 # correct SSSR count
205: ok 15569 # ring membership passed
205: ok 15570 # correct SSSR count
205: ok 15571 # ring membership passed
205: ok 15572 # correct SSSR count
205: ok 15573 # ring membership passed
205: ok 15574 # correct ring bond data
205: ok 15575 # correct ring bond data
205: ok 15576 # correct ring bond data
205: ok 15577 # correct ring bond data
205: ok 15578 # correct ring bond data
205: ok 15579 # correct ring bond data
205: ok 15580 # correct ring bond data
205: ok 15581 # correct ring bond data
205: ok 15582 # correct ring bond data
205: ok 15583 # correct ring bond data
205: ok 15584 # correct ring bond data
205: ok 15585 # correct ring bond data
205: ok 15586 # correct ring bond data
205: ok 15587 # correct ring bond data
205: ok 15588 # correct ring bond data
205: ok 15589 # correct ring bond data
205: ok 15590 # correct ring bond data
205: ok 15591 # correct ring bond data
205: ok 15592 # correct ring bond data
205: ok 15593 # correct ring bond data
205: ok 15594 # SSSR size matches reference
205: ok 15595 # correct SSSR count
205: ok 15596 # ring membership passed
205: ok 15597 # correct SSSR count
205: ok 15598 # ring membership passed
205: ok 15599 # correct SSSR count
205: ok 15600 # ring membership passed
205: ok 15601 # correct SSSR count
205: ok 15602 # ring membership passed
205: ok 15603 # correct SSSR count
205: ok 15604 # ring membership passed
205: ok 15605 # correct SSSR count
205: ok 15606 # ring membership passed
205: ok 15607 # correct SSSR count
205: ok 15608 # ring membership passed
205: ok 15609 # correct SSSR count
205: ok 15610 # ring membership passed
205: ok 15611 # correct SSSR count
205: ok 15612 # ring membership passed
205: ok 15613 # correct SSSR count
205: ok 15614 # ring membership passed
205: ok 15615 # correct SSSR count
205: ok 15616 # ring membership passed
205: ok 15617 # correct SSSR count
205: ok 15618 # ring membership passed
205: ok 15619 # correct SSSR count
205: ok 15620 # ring membership passed
205: ok 15621 # correct SSSR count
205: ok 15622 # ring membership passed
205: ok 15623 # correct SSSR count
205: ok 15624 # ring membership passed
205: ok 15625 # correct SSSR count
205: ok 15626 # ring membership passed
205: ok 15627 # correct SSSR count
205: ok 15628 # ring membership passed
205: ok 15629 # correct SSSR count
205: ok 15630 # ring membership passed
205: ok 15631 # correct SSSR count
205: ok 15632 # ring membership passed
205: ok 15633 # correct ring bond data
205: ok 15634 # correct ring bond data
205: ok 15635 # correct ring bond data
205: ok 15636 # correct ring bond data
205: ok 15637 # correct ring bond data
205: ok 15638 # correct ring bond data
205: ok 15639 # SSSR size matches reference
205: ok 15640 # correct SSSR count
205: ok 15641 # ring membership passed
205: ok 15642 # correct SSSR count
205: ok 15643 # ring membership passed
205: ok 15644 # correct SSSR count
205: ok 15645 # ring membership passed
205: ok 15646 # correct SSSR count
205: ok 15647 # ring membership passed
205: ok 15648 # correct SSSR count
205: ok 15649 # ring membership passed
205: ok 15650 # correct SSSR count
205: ok 15651 # ring membership passed
205: ok 15652 # correct SSSR count
205: ok 15653 # ring membership passed
205: ok 15654 # correct ring bond data
205: ok 15655 # correct ring bond data
205: ok 15656 # correct ring bond data
205: ok 15657 # correct ring bond data
205: ok 15658 # correct ring bond data
205: ok 15659 # correct ring bond data
205: ok 15660 # SSSR size matches reference
205: ok 15661 # correct SSSR count
205: ok 15662 # ring membership passed
205: ok 15663 # correct SSSR count
205: ok 15664 # ring membership passed
205: ok 15665 # correct SSSR count
205: ok 15666 # ring membership passed
205: ok 15667 # correct SSSR count
205: ok 15668 # ring membership passed
205: ok 15669 # correct SSSR count
205: ok 15670 # ring membership passed
205: ok 15671 # correct SSSR count
205: ok 15672 # ring membership passed
205: ok 15673 # correct SSSR count
205: ok 15674 # ring membership passed
205: ok 15675 # correct ring bond data
205: ok 15676 # correct ring bond data
205: ok 15677 # SSSR size matches reference
205: ok 15678 # correct SSSR count
205: ok 15679 # ring membership passed
205: ok 15680 # correct SSSR count
205: ok 15681 # ring membership passed
205: ok 15682 # correct SSSR count
205: ok 15683 # ring membership passed
205: 1..15683
198/229 Test #205: test_ringtest_1 .................. Passed 0.91 sec
test 206
Start 206: test_smartstest_1
206: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smartstest" "1"
206: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
206: Environment variables:
206: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
206: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
206: Test timeout computed to be: 1500
206:
206: # Testing SMARTS...
206: ok 1 # molecule passed tests
206: ok 2 # molecule passed tests
206: ok 3 # molecule passed tests
206: ok 4 # molecule passed tests
206: ok 5 # molecule passed tests
206: ok 6 # molecule passed tests
206: ok 7 # molecule passed tests
206: ok 8 # molecule passed tests
206: ok 9 # molecule passed tests
206: ok 10 # molecule passed tests
206: ok 11 # molecule passed tests
206: ok 12 # molecule passed tests
206: ok 13 # molecule passed tests
206: ok 14 # molecule passed tests
206: ok 15 # molecule passed tests
206: ok 16 # molecule passed tests
206: ok 17 # molecule passed tests
206: ok 18 # molecule passed tests
206: ok 19 # molecule passed tests
206: ok 20 # molecule passed tests
206: ok 21 # molecule passed tests
206: ok 22 # molecule passed tests
206: ok 23 # molecule passed tests
206: ok 24 # molecule passed tests
206: ok 25 # molecule passed tests
206: ok 26 # molecule passed tests
206: ok 27 # molecule passed tests
206: ok 28 # molecule passed tests
206: ok 29 # molecule passed tests
206: ok 30 # molecule passed tests
206: ok 31 # molecule passed tests
206: ok 32 # molecule passed tests
206: ok 33 # molecule passed tests
206: ok 34 # molecule passed tests
206: ok 35 # molecule passed tests
206: ok 36 # molecule passed tests
206: ok 37 # molecule passed tests
206: ok 38 # molecule passed tests
206: ok 39 # molecule passed tests
206: ok 40 # molecule passed tests
206: ok 41 # molecule passed tests
206: ok 42 # molecule passed tests
206: ok 43 # molecule passed tests
206: ok 44 # molecule passed tests
206: ok 45 # molecule passed tests
206: ok 46 # molecule passed tests
206: ok 47 # molecule passed tests
206: ok 48 # molecule passed tests
206: ok 49 # molecule passed tests
206: ok 50 # molecule passed tests
206: ok 51 # molecule passed tests
206: ok 52 # molecule passed tests
206: ok 53 # molecule passed tests
206: ok 54 # molecule passed tests
206: ok 55 # molecule passed tests
206: ok 56 # molecule passed tests
206: ok 57 # molecule passed tests
206: ok 58 # molecule passed tests
206: ok 59 # molecule passed tests
206: ok 60 # molecule passed tests
206: ok 61 # molecule passed tests
206: ok 62 # molecule passed tests
206: ok 63 # molecule passed tests
206: ok 64 # molecule passed tests
206: ok 65 # molecule passed tests
206: ok 66 # molecule passed tests
206: ok 67 # molecule passed tests
206: ok 68 # molecule passed tests
206: ok 69 # molecule passed tests
206: ok 70 # molecule passed tests
206: ok 71 # molecule passed tests
206: ok 72 # molecule passed tests
206: ok 73 # molecule passed tests
206: ok 74 # molecule passed tests
206: ok 75 # molecule passed tests
206: ok 76 # molecule passed tests
206: ok 77 # molecule passed tests
206: ok 78 # molecule passed tests
206: ok 79 # molecule passed tests
206: ok 80 # molecule passed tests
206: ok 81 # molecule passed tests
206: ok 82 # molecule passed tests
206: ok 83 # molecule passed tests
206: ok 84 # molecule passed tests
206: ok 85 # molecule passed tests
206: ok 86 # molecule passed tests
206: ok 87 # molecule passed tests
206: ok 88 # molecule passed tests
206: ok 89 # molecule passed tests
206: ok 90 # molecule passed tests
206: ok 91 # molecule passed tests
206: ok 92 # molecule passed tests
206: ok 93 # molecule passed tests
206: ok 94 # molecule passed tests
206: ok 95 # molecule passed tests
206: ok 96 # molecule passed tests
206: ok 97 # molecule passed tests
206: ok 98 # molecule passed tests
206: ok 99 # molecule passed tests
206: ok 100 # molecule passed tests
206: ok 101 # molecule passed tests
206: ok 102 # molecule passed tests
206: ok 103 # molecule passed tests
206: ok 104 # molecule passed tests
206: ok 105 # molecule passed tests
206: ok 106 # molecule passed tests
206: ok 107 # molecule passed tests
206: ok 108 # molecule passed tests
206: ok 109 # molecule passed tests
206: ok 110 # molecule passed tests
206: ok 111 # molecule passed tests
206: ok 112 # molecule passed tests
206: ok 113 # molecule passed tests
206: ok 114 # molecule passed tests
206: ok 115 # molecule passed tests
206: ok 116 # molecule passed tests
206: ok 117 # molecule passed tests
206: ok 118 # molecule passed tests
206: ok 119 # molecule passed tests
206: ok 120 # molecule passed tests
206: ok 121 # molecule passed tests
206: ok 122 # molecule passed tests
206: ok 123 # molecule passed tests
206: ok 124 # molecule passed tests
206: ok 125 # molecule passed tests
206: ok 126 # molecule passed tests
206: ok 127 # molecule passed tests
206: ok 128 # molecule passed tests
206: ok 129 # molecule passed tests
206: ok 130 # molecule passed tests
206: ok 131 # molecule passed tests
206: ok 132 # molecule passed tests
206: ok 133 # molecule passed tests
206: ok 134 # molecule passed tests
206: ok 135 # molecule passed tests
206: ok 136 # molecule passed tests
206: ok 137 # molecule passed tests
206: ok 138 # molecule passed tests
206: ok 139 # molecule passed tests
206: ok 140 # molecule passed tests
206: ok 141 # molecule passed tests
206: ok 142 # molecule passed tests
206: ok 143 # molecule passed tests
206: ok 144 # molecule passed tests
206: ok 145 # molecule passed tests
206: ok 146 # molecule passed tests
206: ok 147 # molecule passed tests
206: ok 148 # molecule passed tests
206: ok 149 # molecule passed tests
206: ok 150 # molecule passed tests
206: ok 151 # molecule passed tests
206: ok 152 # molecule passed tests
206: ok 153 # molecule passed tests
206: ok 154 # molecule passed tests
206: ok 155 # molecule passed tests
206: ok 156 # molecule passed tests
206: ok 157 # molecule passed tests
206: ok 158 # molecule passed tests
206: ok 159 # molecule passed tests
206: ok 160 # molecule passed tests
206: ok 161 # molecule passed tests
206: ok 162 # molecule passed tests
206: ok 163 # molecule passed tests
206: ok 164 # molecule passed tests
206: ok 165 # molecule passed tests
206: ok 166 # molecule passed tests
206: ok 167 # molecule passed tests
206: ok 168 # molecule passed tests
206: ok 169 # molecule passed tests
206: ok 170 # molecule passed tests
206: ok 171 # molecule passed tests
206: ok 172 # molecule passed tests
206: ok 173 # molecule passed tests
206: ok 174 # molecule passed tests
206: ok 175 # molecule passed tests
206: ok 176 # molecule passed tests
206: ok 177 # molecule passed tests
206: ok 178 # molecule passed tests
206: ok 179 # molecule passed tests
206: ok 180 # molecule passed tests
206: ok 181 # molecule passed tests
206: ok 182 # molecule passed tests
206: ok 183 # molecule passed tests
206: ok 184 # molecule passed tests
206: ok 185 # molecule passed tests
206: ok 186 # molecule passed tests
206: ok 187 # molecule passed tests
206: ok 188 # molecule passed tests
206: ok 189 # molecule passed tests
206: ok 190 # molecule passed tests
206: ok 191 # molecule passed tests
206: ok 192 # molecule passed tests
206: ok 193 # molecule passed tests
206: ok 194 # molecule passed tests
206: ok 195 # molecule passed tests
206: ok 196 # molecule passed tests
206: ok 197 # molecule passed tests
206: ok 198 # molecule passed tests
206: ok 199 # molecule passed tests
206: ok 200 # molecule passed tests
206: ok 201 # molecule passed tests
206: ok 202 # molecule passed tests
206: ok 203 # molecule passed tests
206: ok 204 # molecule passed tests
206: ok 205 # molecule passed tests
206: ok 206 # molecule passed tests
206: ok 207 # molecule passed tests
206: ok 208 # molecule passed tests
206: ok 209 # molecule passed tests
206: ok 210 # molecule passed tests
206: ok 211 # molecule passed tests
206: ok 212 # molecule passed tests
206: ok 213 # molecule passed tests
206: ok 214 # molecule passed tests
206: ok 215 # molecule passed tests
206: ok 216 # molecule passed tests
206: ok 217 # molecule passed tests
206: ok 218 # molecule passed tests
206: ok 219 # molecule passed tests
206: ok 220 # molecule passed tests
206: ok 221 # molecule passed tests
206: ok 222 # molecule passed tests
206: ok 223 # molecule passed tests
206: ok 224 # molecule passed tests
206: ok 225 # molecule passed tests
206: ok 226 # molecule passed tests
206: ok 227 # molecule passed tests
206: ok 228 # molecule passed tests
206: ok 229 # molecule passed tests
206: ok 230 # molecule passed tests
206: ok 231 # molecule passed tests
206: ok 232 # molecule passed tests
206: ok 233 # molecule passed tests
206: ok 234 # molecule passed tests
206: ok 235 # molecule passed tests
206: ok 236 # molecule passed tests
206: ok 237 # molecule passed tests
206: ok 238 # molecule passed tests
206: ok 239 # molecule passed tests
206: ok 240 # molecule passed tests
206: ok 241 # molecule passed tests
206: ok 242 # molecule passed tests
206: ok 243 # molecule passed tests
206: ok 244 # molecule passed tests
206: ok 245 # molecule passed tests
206: ok 246 # molecule passed tests
206: ok 247 # molecule passed tests
206: ok 248 # molecule passed tests
206: ok 249 # molecule passed tests
206: ok 250 # molecule passed tests
206: ok 251 # molecule passed tests
206: ok 252 # molecule passed tests
206: ok 253 # molecule passed tests
206: ok 254 # molecule passed tests
206: ok 255 # molecule passed tests
206: ok 256 # molecule passed tests
206: ok 257 # molecule passed tests
206: ok 258 # molecule passed tests
206: ok 259 # molecule passed tests
206: ok 260 # molecule passed tests
206: ok 261 # molecule passed tests
206: ok 262 # molecule passed tests
206: ok 263 # molecule passed tests
206: ok 264 # molecule passed tests
206: ok 265 # molecule passed tests
206: ok 266 # molecule passed tests
206: ok 267 # molecule passed tests
206: ok 268 # molecule passed tests
206: ok 269 # molecule passed tests
206: ok 270 # molecule passed tests
206: ok 271 # molecule passed tests
206: ok 272 # molecule passed tests
206: 1..272
199/229 Test #206: test_smartstest_1 ................ Passed 0.83 sec
test 207
Start 207: test_smartsparse_1
207: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smartsparse" "1"
207: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
207: Environment variables:
207: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
207: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
207: Test timeout computed to be: 1500
207: # Testing SMARTS Parsing...
207: ok 1
207: ok 2
207: ok 3
207: ok 4
207: ok 5
207: ok 6
207: ok 7
207: ok 8
207: ok 9
207: ok 10
207: ok 11
207: ok 12
207: ok 13
207: ok 14
207: ok 15
207: ok 16
207: ok 17
207: ok 18
207: ok 19
207: ok 20
207: ok 21
207: ok 22
207: ok 23
207: ok 24
207: ok 25
207: ok 26
207: ok 27
207: ok 28
207: ok 29
207: ok 30
207: ok 31
207: ok 32
207: ok 33
207: ok 34
207: ok 35
207: ok 36
207: ok 37
207: ok 38
207: ok 39
207: ok 40
207: ok 41
207: ok 42
207: ok 43
207: ok 44
207: ok 45
207: ok 46
207: ok 47
207: ok 48
207: ok 49
207: ok 50
207: ok 51
207: ok 52
207: ok 53
207: ok 54
207: ok 55
207: ok 56
207: ok 57
207: ok 58
207: ok 59
207: ok 60
207: ok 61
207: ok 62
207: ok 63
207: ok 64
207: ok 65
207: ok 66
207: ok 67
207: ok 68
207: ok 69
207: ok 70
207: ok 71
207: ok 72
207: ok 73
207: ok 74
207: ok 75
207: ok 76
207: ok 77
207: ok 78
207: ok 79
207: ok 80
207: ok 81
207: ok 82
207: ok 83
207: ok 84
207: ok 85
207: ok 86
207: ok 87
207: ok 88
207: ok 89
207: ok 90
207: ok 91
207: ok 92
207: ok 93
207: ok 94
207: ok 95
207: ok 96
207: ok 97
207: ok 98
207: ok 99
207: ok 100
207: ok 101
207: ok 102
207: ok 103
207: ok 104
207: ok 105
207: ok 106
207: ok 107
207: ok 108
207: ok 109
207: ok 110
207: ok 111
207: ok 112
207: ok 113
207: ok 114
207: ok 115
207: ok 116
207: ok 117
207: ok 118
207: ok 119
207: ok 120
207: ok 121
207: ok 122
207: ok 123
207: ok 124
207: ok 125
207: ok 126
207: ok 127
207: ok 128
207: ok 129
207: ok 130
207: ok 131
207: ok 132
207: ok 133
207: ok 134
207: ok 135
207: ok 136
207: ok 137
207: ok 138
207: ok 139
207: ok 140
207: ok 141
207: ok 142
207: ok 143
207: ok 144
207: ok 145
207: ok 146
207: ok 147
207: ok 148
207: ok 149
207: ok 150
207: ok 151
207: ok 152
207: ok 153
207: ok 154
207: ok 155
207: ok 156
207: ok 157
207: ok 158
207: ok 159
207: ok 160
207: ok 161
207: ok 162
207: ok 163
207: ok 164
207: ok 165
207: ok 166
207: ok 167
207: ok 168
207: ok 169
207: ok 170
207: ok 171
207: ok 172
207: ok 173
207: ok 174
207: ok 175
207: ok 176
207: ok 177
207: ok 178
207: ok 179
207: ok 180
207: ok 181
207: ok 182
207: ok 183
207: ok 184
207: ok 185
207: ok 186
207: ok 187
207: ok 188
207: ok 189
207: ok 190
207: ok 191
207: ok 192
207: ok 193
207: ok 194
207: ok 195
207: ok 196
207: ok 197
207: ok 198
207: ok 199
207: ok 200
207: ok 201
207: ok 202
207: ok 203
207: ok 204
207: ok 205
207: ok 206
207: ok 207
207: ok 208
207: ok 209
207: ok 210
207: ok 211
207: ok 212
207: ok 213
207: ok 214
207: ok 215
207: ok 216
207: ok 217
207: ok 218
207: ok 219
207: ok 220
207: ok 221
207: ok 222
207: ok 223
207: ok 224
207: ok 225
207: ok 226
207: ok 227
207: ok 228
207: 1..228
200/229 Test #207: test_smartsparse_1 ............... Passed 0.05 sec
test 208
Start 208: test_smilesmatch_1
208: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smilesmatch" "1"
208: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
208: Environment variables:
208: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
208: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
208: Test timeout computed to be: 1500
208:
208: # Testing SMILES self-matching using SMARTS...
208: ok 1 # SMARTS matched the SMILES molecule
208: ok 2 # SMARTS matched the SMILES molecule
208: ok 3 # SMARTS matched the SMILES molecule
208: ok 4 # SMARTS matched the SMILES molecule
208: ok 5 # SMARTS matched the SMILES molecule
208: ok 6 # SMARTS matched the SMILES molecule
208: ok 7 # SMARTS matched the SMILES molecule
208: ok 8 # SMARTS matched the SMILES molecule
208: ok 9 # SMARTS matched the SMILES molecule
208: ok 10 # SMARTS matched the SMILES molecule
208: ok 11 # SMARTS matched the SMILES molecule
208: ok 12 # SMARTS matched the SMILES molecule
208: ok 13 # SMARTS matched the SMILES molecule
208: ok 14 # SMARTS matched the SMILES molecule
208: ok 15 # SMARTS matched the SMILES molecule
208: ok 16 # SMARTS matched the SMILES molecule
208: ok 17 # SMARTS matched the SMILES molecule
208: ok 18 # SMARTS matched the SMILES molecule
208: ok 19 # SMARTS matched the SMILES molecule
208: ok 20 # SMARTS matched the SMILES molecule
208: ok 21 # SMARTS matched the SMILES molecule
208: ok 22 # SMARTS matched the SMILES molecule
208: ok 23 # SMARTS matched the SMILES molecule
208: ok 24 # SMARTS matched the SMILES molecule
208: ok 25 # SMARTS matched the SMILES molecule
208: ok 26 # SMARTS matched the SMILES molecule
208: ok 27 # SMARTS matched the SMILES molecule
208: ok 28 # SMARTS matched the SMILES molecule
208: ok 29 # SMARTS matched the SMILES molecule
208: ok 30 # SMARTS matched the SMILES molecule
208: ok 31 # SMARTS matched the SMILES molecule
208: ok 32 # SMARTS matched the SMILES molecule
208: ok 33 # SMARTS matched the SMILES molecule
208: ok 34 # SMARTS matched the SMILES molecule
208: ok 35 # SMARTS matched the SMILES molecule
208: ok 36 # SMARTS matched the SMILES molecule
208: ok 37 # SMARTS matched the SMILES molecule
208: ok 38 # SMARTS matched the SMILES molecule
208: ok 39 # SMARTS matched the SMILES molecule
208: ok 40 # SMARTS matched the SMILES molecule
208: ok 41 # SMARTS matched the SMILES molecule
208: ok 42 # SMARTS matched the SMILES molecule
208: ok 43 # SMARTS matched the SMILES molecule
208: ok 44 # SMARTS matched the SMILES molecule
208: ok 45 # SMARTS matched the SMILES molecule
208: ok 46 # SMARTS matched the SMILES molecule
208: ok 47 # SMARTS matched the SMILES molecule
208: ok 48 # SMARTS matched the SMILES molecule
208: ok 49 # SMARTS matched the SMILES molecule
208: ok 50 # SMARTS matched the SMILES molecule
208: ok 51 # SMARTS matched the SMILES molecule
208: ok 52 # SMARTS matched the SMILES molecule
208: ok 53 # SMARTS matched the SMILES molecule
208: ok 54 # SMARTS matched the SMILES molecule
208: ok 55 # SMARTS matched the SMILES molecule
208: ok 56 # SMARTS matched the SMILES molecule
208: ok 57 # SMARTS matched the SMILES molecule
208: ok 58 # SMARTS matched the SMILES molecule
208: ok 59 # SMARTS matched the SMILES molecule
208: ok 60 # SMARTS matched the SMILES molecule
208: ok 61 # SMARTS matched the SMILES molecule
208: ok 62 # SMARTS matched the SMILES molecule
208: ok 63 # SMARTS matched the SMILES molecule
208: ok 64 # SMARTS matched the SMILES molecule
208: ok 65 # SMARTS matched the SMILES molecule
208: ok 66 # SMARTS matched the SMILES molecule
208: ok 67 # SMARTS matched the SMILES molecule
208: ok 68 # SMARTS matched the SMILES molecule
208: ok 69 # SMARTS matched the SMILES molecule
208: ok 70 # SMARTS matched the SMILES molecule
208: ok 71 # SMARTS matched the SMILES molecule
208: ok 72 # SMARTS matched the SMILES molecule
208: ok 73 # SMARTS matched the SMILES molecule
208: ok 74 # SMARTS matched the SMILES molecule
208: ok 75 # SMARTS matched the SMILES molecule
208: ok 76 # SMARTS matched the SMILES molecule
208: ok 77 # SMARTS matched the SMILES molecule
208: ok 78 # SMARTS matched the SMILES molecule
208: ok 79 # SMARTS matched the SMILES molecule
208: ok 80 # SMARTS matched the SMILES molecule
208: ok 81 # SMARTS matched the SMILES molecule
208: ok 82 # SMARTS matched the SMILES molecule
208: ok 83 # SMARTS matched the SMILES molecule
208: ok 84 # SMARTS matched the SMILES molecule
208: ok 85 # SMARTS matched the SMILES molecule
208: ok 86 # SMARTS matched the SMILES molecule
208: ok 87 # SMARTS matched the SMILES molecule
208: ok 88 # SMARTS matched the SMILES molecule
208: ok 89 # SMARTS matched the SMILES molecule
208: ok 90 # SMARTS matched the SMILES molecule
208: ok 91 # SMARTS matched the SMILES molecule
208: ok 92 # SMARTS matched the SMILES molecule
208: ok 93 # SMARTS matched the SMILES molecule
208: ok 94 # SMARTS matched the SMILES molecule
208: ok 95 # SMARTS matched the SMILES molecule
208: ok 96 # SMARTS matched the SMILES molecule
208: ok 97 # SMARTS matched the SMILES molecule
208: ok 98 # SMARTS matched the SMILES molecule
208: ok 99 # SMARTS matched the SMILES molecule
208: ok 100 # SMARTS matched the SMILES molecule
208: ok 101 # SMARTS matched the SMILES molecule
208: ok 102 # SMARTS matched the SMILES molecule
208: ok 103 # SMARTS matched the SMILES molecule
208: ok 104 # SMARTS matched the SMILES molecule
208: ok 105 # SMARTS matched the SMILES molecule
208: ok 106 # SMARTS matched the SMILES molecule
208: ok 107 # SMARTS matched the SMILES molecule
208: ok 108 # SMARTS matched the SMILES molecule
208: ok 109 # SMARTS matched the SMILES molecule
208: ok 110 # SMARTS matched the SMILES molecule
208: ok 111 # SMARTS matched the SMILES molecule
208: ok 112 # SMARTS matched the SMILES molecule
208: ok 113 # SMARTS matched the SMILES molecule
208: ok 114 # SMARTS matched the SMILES molecule
208: ok 115 # SMARTS matched the SMILES molecule
208: ok 116 # SMARTS matched the SMILES molecule
208: ok 117 # SMARTS matched the SMILES molecule
208: ok 118 # SMARTS matched the SMILES molecule
208: ok 119 # SMARTS matched the SMILES molecule
208: ok 120 # SMARTS matched the SMILES molecule
208: ok 121 # SMARTS matched the SMILES molecule
208: ok 122 # SMARTS matched the SMILES molecule
208: ok 123 # SMARTS matched the SMILES molecule
208: ok 124 # SMARTS matched the SMILES molecule
208: ok 125 # SMARTS matched the SMILES molecule
208: ok 126 # SMARTS matched the SMILES molecule
208: ok 127 # SMARTS matched the SMILES molecule
208: ok 128 # SMARTS matched the SMILES molecule
208: ok 129 # SMARTS matched the SMILES molecule
208: ok 130 # SMARTS matched the SMILES molecule
208: ok 131 # SMARTS matched the SMILES molecule
208: ok 132 # SMARTS matched the SMILES molecule
208: ok 133 # SMARTS matched the SMILES molecule
208: ok 134 # SMARTS matched the SMILES molecule
208: ok 135 # SMARTS matched the SMILES molecule
208: ok 136 # SMARTS matched the SMILES molecule
208: ok 137 # SMARTS matched the SMILES molecule
208: ok 138 # SMARTS matched the SMILES molecule
208: ok 139 # SMARTS matched the SMILES molecule
208: ok 140 # SMARTS matched the SMILES molecule
208: ok 141 # SMARTS matched the SMILES molecule
208: ok 142 # SMARTS matched the SMILES molecule
208: ok 143 # SMARTS matched the SMILES molecule
208: ok 144 # SMARTS matched the SMILES molecule
208: ok 145 # SMARTS matched the SMILES molecule
208: ok 146 # SMARTS matched the SMILES molecule
208: ok 147 # SMARTS matched the SMILES molecule
208: ok 148 # SMARTS matched the SMILES molecule
208: ok 149 # SMARTS matched the SMILES molecule
208: ok 150 # SMARTS matched the SMILES molecule
208: ok 151 # SMARTS matched the SMILES molecule
208: ok 152 # SMARTS matched the SMILES molecule
208: ok 153 # SMARTS matched the SMILES molecule
208: ok 154 # SMARTS matched the SMILES molecule
208: ok 155 # SMARTS matched the SMILES molecule
208: ok 156 # SMARTS matched the SMILES molecule
208: ok 157 # SMARTS matched the SMILES molecule
208: ok 158 # SMARTS matched the SMILES molecule
208: ok 159 # SMARTS matched the SMILES molecule
208: ok 160 # SMARTS matched the SMILES molecule
208: ok 161 # SMARTS matched the SMILES molecule
208: ok 162 # SMARTS matched the SMILES molecule
208: ok 163 # SMARTS matched the SMILES molecule
208: ok 164 # SMARTS matched the SMILES molecule
208: ok 165 # SMARTS matched the SMILES molecule
208: ok 166 # SMARTS matched the SMILES molecule
208: ok 167 # SMARTS matched the SMILES molecule
208: ok 168 # SMARTS matched the SMILES molecule
208: ok 169 # SMARTS matched the SMILES molecule
208: ok 170 # SMARTS matched the SMILES molecule
208: ok 171 # SMARTS matched the SMILES molecule
208: ok 172 # SMARTS matched the SMILES molecule
208: ok 173 # SMARTS matched the SMILES molecule
208: ok 174 # SMARTS matched the SMILES molecule
208: ok 175 # SMARTS matched the SMILES molecule
208: ok 176 # SMARTS matched the SMILES molecule
208: ok 177 # SMARTS matched the SMILES molecule
208: ok 178 # SMARTS matched the SMILES molecule
208: ok 179 # SMARTS matched the SMILES molecule
208: ok 180 # SMARTS matched the SMILES molecule
208: ok 181 # SMARTS matched the SMILES molecule
208: ok 182 # SMARTS matched the SMILES molecule
208: ok 183 # SMARTS matched the SMILES molecule
208: ok 184 # SMARTS matched the SMILES molecule
208: ok 185 # SMARTS matched the SMILES molecule
208: ok 186 # SMARTS matched the SMILES molecule
208: ok 187 # SMARTS matched the SMILES molecule
208: ok 188 # SMARTS matched the SMILES molecule
208: ok 189 # SMARTS matched the SMILES molecule
208: ok 190 # SMARTS matched the SMILES molecule
208: ok 191 # SMARTS matched the SMILES molecule
208: ok 192 # SMARTS matched the SMILES molecule
208: ok 193 # SMARTS matched the SMILES molecule
208: ok 194 # SMARTS matched the SMILES molecule
208: ok 195 # SMARTS matched the SMILES molecule
208: ok 196 # SMARTS matched the SMILES molecule
208: ok 197 # SMARTS matched the SMILES molecule
208: ok 198 # SMARTS matched the SMILES molecule
208: ok 199 # SMARTS matched the SMILES molecule
208: ok 200 # SMARTS matched the SMILES molecule
208: ok 201 # SMARTS matched the SMILES molecule
208: ok 202 # SMARTS matched the SMILES molecule
208: ok 203 # SMARTS matched the SMILES molecule
208: ok 204 # SMARTS matched the SMILES molecule
208: ok 205 # SMARTS matched the SMILES molecule
208: ok 206 # SMARTS matched the SMILES molecule
208: ok 207 # SMARTS matched the SMILES molecule
208: ok 208 # SMARTS matched the SMILES molecule
208: ok 209 # SMARTS matched the SMILES molecule
208: ok 210 # SMARTS matched the SMILES molecule
208: ok 211 # SMARTS matched the SMILES molecule
208: ok 212 # SMARTS matched the SMILES molecule
208: ok 213 # SMARTS matched the SMILES molecule
208: ok 214 # SMARTS matched the SMILES molecule
208: ok 215 # SMARTS matched the SMILES molecule
208: ok 216 # SMARTS matched the SMILES molecule
208: ok 217 # SMARTS matched the SMILES molecule
208: ok 218 # SMARTS matched the SMILES molecule
208: ok 219 # SMARTS matched the SMILES molecule
208: ok 220 # SMARTS matched the SMILES molecule
208: ok 221 # SMARTS matched the SMILES molecule
208: ok 222 # SMARTS matched the SMILES molecule
208: ok 223 # SMARTS matched the SMILES molecule
208: ok 224 # SMARTS matched the SMILES molecule
208: ok 225 # SMARTS matched the SMILES molecule
208: ok 226 # SMARTS matched the SMILES molecule
208: ok 227 # SMARTS matched the SMILES molecule
208: ok 228 # SMARTS matched the SMILES molecule
208: ok 229 # SMARTS matched the SMILES molecule
208: ok 230 # SMARTS matched the SMILES molecule
208: ok 231 # SMARTS matched the SMILES molecule
208: ok 232 # SMARTS matched the SMILES molecule
208: ok 233 # SMARTS matched the SMILES molecule
208: ok 234 # SMARTS matched the SMILES molecule
208: ok 235 # SMARTS matched the SMILES molecule
208: ok 236 # SMARTS matched the SMILES molecule
208: ok 237 # SMARTS matched the SMILES molecule
208: ok 238 # SMARTS matched the SMILES molecule
208: ok 239 # SMARTS matched the SMILES molecule
208: ok 240 # SMARTS matched the SMILES molecule
208: ok 241 # SMARTS matched the SMILES molecule
208: ok 242 # SMARTS matched the SMILES molecule
208: ok 243 # SMARTS matched the SMILES molecule
208: ok 244 # SMARTS matched the SMILES molecule
208: ok 245 # SMARTS matched the SMILES molecule
208: ok 246 # SMARTS matched the SMILES molecule
208: ok 247 # SMARTS matched the SMILES molecule
208: ok 248 # SMARTS matched the SMILES molecule
208: ok 249 # SMARTS matched the SMILES molecule
208: ok 250 # SMARTS matched the SMILES molecule
208: ok 251 # SMARTS matched the SMILES molecule
208: ok 252 # SMARTS matched the SMILES molecule
208: ok 253 # SMARTS matched the SMILES molecule
208: ok 254 # SMARTS matched the SMILES molecule
208: ok 255 # SMARTS matched the SMILES molecule
208: ok 256 # SMARTS matched the SMILES molecule
208: ok 257 # SMARTS matched the SMILES molecule
208: ok 258 # SMARTS matched the SMILES molecule
208: ok 259 # SMARTS matched the SMILES molecule
208: ok 260 # SMARTS matched the SMILES molecule
208: ok 261 # SMARTS matched the SMILES molecule
208: ok 262 # SMARTS matched the SMILES molecule
208: ok 263 # SMARTS matched the SMILES molecule
208: ok 264 # SMARTS matched the SMILES molecule
208: ok 265 # SMARTS matched the SMILES molecule
208: ok 266 # SMARTS matched the SMILES molecule
208: ok 267 # SMARTS matched the SMILES molecule
208: ok 268 # SMARTS matched the SMILES molecule
208: ok 269 # SMARTS matched the SMILES molecule
208: ok 270 # SMARTS matched the SMILES molecule
208: ok 271 # SMARTS matched the SMILES molecule
208: ok 272 # SMARTS matched the SMILES molecule
208: ok 273 # SMARTS matched the SMILES molecule
208: ok 274 # SMARTS matched the SMILES molecule
208: ok 275 # SMARTS matched the SMILES molecule
208: ok 276 # SMARTS matched the SMILES molecule
208: ok 277 # SMARTS matched the SMILES molecule
208: ok 278 # SMARTS matched the SMILES molecule
208: ok 279 # SMARTS matched the SMILES molecule
208: ok 280 # SMARTS matched the SMILES molecule
208: ok 281 # SMARTS matched the SMILES molecule
208: ok 282 # SMARTS matched the SMILES molecule
208: ok 283 # SMARTS matched the SMILES molecule
208: ok 284 # SMARTS matched the SMILES molecule
208: ok 285 # SMARTS matched the SMILES molecule
208: ok 286 # SMARTS matched the SMILES molecule
208: ok 287 # SMARTS matched the SMILES molecule
208: ok 288 # SMARTS matched the SMILES molecule
208: ok 289 # SMARTS matched the SMILES molecule
208: ok 290 # SMARTS matched the SMILES molecule
208: ok 291 # SMARTS matched the SMILES molecule
208: ok 292 # SMARTS matched the SMILES molecule
208: ok 293 # SMARTS matched the SMILES molecule
208: ok 294 # SMARTS matched the SMILES molecule
208: ok 295 # SMARTS matched the SMILES molecule
208: ok 296 # SMARTS matched the SMILES molecule
208: ok 297 # SMARTS matched the SMILES molecule
208: ok 298 # SMARTS matched the SMILES molecule
208: ok 299 # SMARTS matched the SMILES molecule
208: ok 300 # SMARTS matched the SMILES molecule
208: ok 301 # SMARTS matched the SMILES molecule
208: ok 302 # SMARTS matched the SMILES molecule
208: ok 303 # SMARTS matched the SMILES molecule
208: ok 304 # SMARTS matched the SMILES molecule
208: ok 305 # SMARTS matched the SMILES molecule
208: ok 306 # SMARTS matched the SMILES molecule
208: ok 307 # SMARTS matched the SMILES molecule
208: ok 308 # SMARTS matched the SMILES molecule
208: ok 309 # SMARTS matched the SMILES molecule
208: ok 310 # SMARTS matched the SMILES molecule
208: ok 311 # SMARTS matched the SMILES molecule
208: ok 312 # SMARTS matched the SMILES molecule
208: ok 313 # SMARTS matched the SMILES molecule
208: ok 314 # SMARTS matched the SMILES molecule
208: ok 315 # SMARTS matched the SMILES molecule
208: ok 316 # SMARTS matched the SMILES molecule
208: ok 317 # SMARTS matched the SMILES molecule
208: ok 318 # SMARTS matched the SMILES molecule
208: ok 319 # SMARTS matched the SMILES molecule
208: ok 320 # SMARTS matched the SMILES molecule
208: ok 321 # SMARTS matched the SMILES molecule
208: ok 322 # SMARTS matched the SMILES molecule
208: ok 323 # SMARTS matched the SMILES molecule
208: ok 324 # SMARTS matched the SMILES molecule
208: ok 325 # SMARTS matched the SMILES molecule
208: ok 326 # SMARTS matched the SMILES molecule
208: ok 327 # SMARTS matched the SMILES molecule
208: ok 328 # SMARTS matched the SMILES molecule
208: ok 329 # SMARTS matched the SMILES molecule
208: ok 330 # SMARTS matched the SMILES molecule
208: ok 331 # SMARTS matched the SMILES molecule
208: ok 332 # SMARTS matched the SMILES molecule
208: ok 333 # SMARTS matched the SMILES molecule
208: ok 334 # SMARTS matched the SMILES molecule
208: ok 335 # SMARTS matched the SMILES molecule
208: ok 336 # SMARTS matched the SMILES molecule
208: ok 337 # SMARTS matched the SMILES molecule
208: ok 338 # SMARTS matched the SMILES molecule
208: ok 339 # SMARTS matched the SMILES molecule
208: ok 340 # SMARTS matched the SMILES molecule
208: ok 341 # SMARTS matched the SMILES molecule
208: ok 342 # SMARTS matched the SMILES molecule
208: ok 343 # SMARTS matched the SMILES molecule
208: ok 344 # SMARTS matched the SMILES molecule
208: ok 345 # SMARTS matched the SMILES molecule
208: ok 346 # SMARTS matched the SMILES molecule
208: ok 347 # SMARTS matched the SMILES molecule
208: ok 348 # SMARTS matched the SMILES molecule
208: ok 349 # SMARTS matched the SMILES molecule
208: ok 350 # SMARTS matched the SMILES molecule
208: ok 351 # SMARTS matched the SMILES molecule
208: ok 352 # SMARTS matched the SMILES molecule
208: ok 353 # SMARTS matched the SMILES molecule
208: ok 354 # SMARTS matched the SMILES molecule
208: ok 355 # SMARTS matched the SMILES molecule
208: ok 356 # SMARTS matched the SMILES molecule
208: ok 357 # SMARTS matched the SMILES molecule
208: ok 358 # SMARTS matched the SMILES molecule
208: ok 359 # SMARTS matched the SMILES molecule
208: ok 360 # SMARTS matched the SMILES molecule
208: ok 361 # SMARTS matched the SMILES molecule
208: ok 362 # SMARTS matched the SMILES molecule
208: ok 363 # SMARTS matched the SMILES molecule
208: ok 364 # SMARTS matched the SMILES molecule
208: ok 365 # SMARTS matched the SMILES molecule
208: ok 366 # SMARTS matched the SMILES molecule
208: ok 367 # SMARTS matched the SMILES molecule
208: ok 368 # SMARTS matched the SMILES molecule
208: ok 369 # SMARTS matched the SMILES molecule
208: ok 370 # SMARTS matched the SMILES molecule
208: ok 371 # SMARTS matched the SMILES molecule
208: ok 372 # SMARTS matched the SMILES molecule
208: ok 373 # SMARTS matched the SMILES molecule
208: ok 374 # SMARTS matched the SMILES molecule
208: ok 375 # SMARTS matched the SMILES molecule
208: ok 376 # SMARTS matched the SMILES molecule
208: ok 377 # SMARTS matched the SMILES molecule
208: ok 378 # SMARTS matched the SMILES molecule
208: ok 379 # SMARTS matched the SMILES molecule
208: ok 380 # SMARTS matched the SMILES molecule
208: ok 381 # SMARTS matched the SMILES molecule
208: ok 382 # SMARTS matched the SMILES molecule
208: ok 383 # SMARTS matched the SMILES molecule
208: ok 384 # SMARTS matched the SMILES molecule
208: ok 385 # SMARTS matched the SMILES molecule
208: ok 386 # SMARTS matched the SMILES molecule
208: ok 387 # SMARTS matched the SMILES molecule
208: ok 388 # SMARTS matched the SMILES molecule
208: ok 389 # SMARTS matched the SMILES molecule
208: ok 390 # SMARTS matched the SMILES molecule
208: ok 391 # SMARTS matched the SMILES molecule
208: ok 392 # SMARTS matched the SMILES molecule
208: ok 393 # SMARTS matched the SMILES molecule
208: ok 394 # SMARTS matched the SMILES molecule
208: ok 395 # SMARTS matched the SMILES molecule
208: ok 396 # SMARTS matched the SMILES molecule
208: ok 397 # SMARTS matched the SMILES molecule
208: ok 398 # SMARTS matched the SMILES molecule
208: ok 399 # SMARTS matched the SMILES molecule
208: ok 400 # SMARTS matched the SMILES molecule
208: ok 401 # SMARTS matched the SMILES molecule
208: ok 402 # SMARTS matched the SMILES molecule
208: ok 403 # SMARTS matched the SMILES molecule
208: ok 404 # SMARTS matched the SMILES molecule
208: ok 405 # SMARTS matched the SMILES molecule
208: ok 406 # SMARTS matched the SMILES molecule
208: ok 407 # SMARTS matched the SMILES molecule
208: ok 408 # SMARTS matched the SMILES molecule
208: ok 409 # SMARTS matched the SMILES molecule
208: ok 410 # SMARTS matched the SMILES molecule
208: ok 411 # SMARTS matched the SMILES molecule
208: ok 412 # SMARTS matched the SMILES molecule
208: ok 413 # SMARTS matched the SMILES molecule
208: ok 414 # SMARTS matched the SMILES molecule
208: ok 415 # SMARTS matched the SMILES molecule
208: ok 416 # SMARTS matched the SMILES molecule
208: ok 417 # SMARTS matched the SMILES molecule
208: ok 418 # SMARTS matched the SMILES molecule
208: ok 419 # SMARTS matched the SMILES molecule
208: ok 420 # SMARTS matched the SMILES molecule
208: ok 421 # SMARTS matched the SMILES molecule
208: ok 422 # SMARTS matched the SMILES molecule
208: ok 423 # SMARTS matched the SMILES molecule
208: ok 424 # SMARTS matched the SMILES molecule
208: ok 425 # SMARTS matched the SMILES molecule
208: ok 426 # SMARTS matched the SMILES molecule
208: ok 427 # SMARTS matched the SMILES molecule
208: ok 428 # SMARTS matched the SMILES molecule
208: ok 429 # SMARTS matched the SMILES molecule
208: ok 430 # SMARTS matched the SMILES molecule
208: ok 431 # SMARTS matched the SMILES molecule
208: ok 432 # SMARTS matched the SMILES molecule
208: ok 433 # SMARTS matched the SMILES molecule
208: ok 434 # SMARTS matched the SMILES molecule
208: ok 435 # SMARTS matched the SMILES molecule
208: ok 436 # SMARTS matched the SMILES molecule
208: ok 437 # SMARTS matched the SMILES molecule
208: ok 438 # SMARTS matched the SMILES molecule
208: ok 439 # SMARTS matched the SMILES molecule
208: ok 440 # SMARTS matched the SMILES molecule
208: ok 441 # SMARTS matched the SMILES molecule
208: ok 442 # SMARTS matched the SMILES molecule
208: ok 443 # SMARTS matched the SMILES molecule
208: ok 444 # SMARTS matched the SMILES molecule
208: ok 445 # SMARTS matched the SMILES molecule
208: ok 446 # SMARTS matched the SMILES molecule
208: ok 447 # SMARTS matched the SMILES molecule
208: ok 448 # SMARTS matched the SMILES molecule
208: ok 449 # SMARTS matched the SMILES molecule
208: ok 450 # SMARTS matched the SMILES molecule
208: ok 451 # SMARTS matched the SMILES molecule
208: ok 452 # SMARTS matched the SMILES molecule
208: ok 453 # SMARTS matched the SMILES molecule
208: ok 454 # SMARTS matched the SMILES molecule
208: ok 455 # SMARTS matched the SMILES molecule
208: ok 456 # SMARTS matched the SMILES molecule
208: ok 457 # SMARTS matched the SMILES molecule
208: ok 458 # SMARTS matched the SMILES molecule
208: ok 459 # SMARTS matched the SMILES molecule
208: ok 460 # SMARTS matched the SMILES molecule
208: ok 461 # SMARTS matched the SMILES molecule
208: ok 462 # SMARTS matched the SMILES molecule
208: ok 463 # SMARTS matched the SMILES molecule
208: ok 464 # SMARTS matched the SMILES molecule
208: ok 465 # SMARTS matched the SMILES molecule
208: ok 466 # SMARTS matched the SMILES molecule
208: ok 467 # SMARTS matched the SMILES molecule
208: ok 468 # SMARTS matched the SMILES molecule
208: ok 469 # SMARTS matched the SMILES molecule
208: ok 470 # SMARTS matched the SMILES molecule
208: ok 471 # SMARTS matched the SMILES molecule
208: ok 472 # SMARTS matched the SMILES molecule
208: ok 473 # SMARTS matched the SMILES molecule
208: ok 474 # SMARTS matched the SMILES molecule
208: ok 475 # SMARTS matched the SMILES molecule
208: ok 476 # SMARTS matched the SMILES molecule
208: ok 477 # SMARTS matched the SMILES molecule
208: ok 478 # SMARTS matched the SMILES molecule
208: ok 479 # SMARTS matched the SMILES molecule
208: ok 480 # SMARTS matched the SMILES molecule
208: ok 481 # SMARTS matched the SMILES molecule
208: ok 482 # SMARTS matched the SMILES molecule
208: ok 483 # SMARTS matched the SMILES molecule
208: ok 484 # SMARTS matched the SMILES molecule
208: ok 485 # SMARTS matched the SMILES molecule
208: ok 486 # SMARTS matched the SMILES molecule
208: ok 487 # SMARTS matched the SMILES molecule
208: ok 488 # SMARTS matched the SMILES molecule
208: ok 489 # SMARTS matched the SMILES molecule
208: ok 490 # SMARTS matched the SMILES molecule
208: ok 491 # SMARTS matched the SMILES molecule
208: ok 492 # SMARTS matched the SMILES molecule
208: ok 493 # SMARTS matched the SMILES molecule
208: ok 494 # SMARTS matched the SMILES molecule
208: ok 495 # SMARTS matched the SMILES molecule
208: ok 496 # SMARTS matched the SMILES molecule
208: ok 497 # SMARTS matched the SMILES molecule
208: ok 498 # SMARTS matched the SMILES molecule
208: ok 499 # SMARTS matched the SMILES molecule
208: ok 500 # SMARTS matched the SMILES molecule
208: ok 501 # SMARTS matched the SMILES molecule
208: ok 502 # SMARTS matched the SMILES molecule
208: ok 503 # SMARTS matched the SMILES molecule
208: ok 504 # SMARTS matched the SMILES molecule
208: ok 505 # SMARTS matched the SMILES molecule
208: ok 506 # SMARTS matched the SMILES molecule
208: ok 507 # SMARTS matched the SMILES molecule
208: ok 508 # SMARTS matched the SMILES molecule
208: ok 509 # SMARTS matched the SMILES molecule
208: ok 510 # SMARTS matched the SMILES molecule
208: ok 511 # SMARTS matched the SMILES molecule
208: ok 512 # SMARTS matched the SMILES molecule
208: ok 513 # SMARTS matched the SMILES molecule
208: ok 514 # SMARTS matched the SMILES molecule
208: ok 515 # SMARTS matched the SMILES molecule
208: ok 516 # SMARTS matched the SMILES molecule
208: ok 517 # SMARTS matched the SMILES molecule
208: ok 518 # SMARTS matched the SMILES molecule
208: ok 519 # SMARTS matched the SMILES molecule
208: ok 520 # SMARTS matched the SMILES molecule
208: ok 521 # SMARTS matched the SMILES molecule
208: ok 522 # SMARTS matched the SMILES molecule
208: ok 523 # SMARTS matched the SMILES molecule
208: ok 524 # SMARTS matched the SMILES molecule
208: ok 525 # SMARTS matched the SMILES molecule
208: ok 526 # SMARTS matched the SMILES molecule
208: ok 527 # SMARTS matched the SMILES molecule
208: ok 528 # SMARTS matched the SMILES molecule
208: ok 529 # SMARTS matched the SMILES molecule
208: ok 530 # SMARTS matched the SMILES molecule
208: ok 531 # SMARTS matched the SMILES molecule
208: ok 532 # SMARTS matched the SMILES molecule
208: ok 533 # SMARTS matched the SMILES molecule
208: ok 534 # SMARTS matched the SMILES molecule
208: ok 535 # SMARTS matched the SMILES molecule
208: ok 536 # SMARTS matched the SMILES molecule
208: ok 537 # SMARTS matched the SMILES molecule
208: ok 538 # SMARTS matched the SMILES molecule
208: ok 539 # SMARTS matched the SMILES molecule
208: ok 540 # SMARTS matched the SMILES molecule
208: ok 541 # SMARTS matched the SMILES molecule
208: ok 542 # SMARTS matched the SMILES molecule
208: ok 543 # SMARTS matched the SMILES molecule
208: ok 544 # SMARTS matched the SMILES molecule
208: ok 545 # SMARTS matched the SMILES molecule
208: ok 546 # SMARTS matched the SMILES molecule
208: ok 547 # SMARTS matched the SMILES molecule
208: ok 548 # SMARTS matched the SMILES molecule
208: ok 549 # SMARTS matched the SMILES molecule
208: ok 550 # SMARTS matched the SMILES molecule
208: ok 551 # SMARTS matched the SMILES molecule
208: ok 552 # SMARTS matched the SMILES molecule
208: ok 553 # SMARTS matched the SMILES molecule
208: ok 554 # SMARTS matched the SMILES molecule
208: ok 555 # SMARTS matched the SMILES molecule
208: ok 556 # SMARTS matched the SMILES molecule
208: ok 557 # SMARTS matched the SMILES molecule
208: ok 558 # SMARTS matched the SMILES molecule
208: ok 559 # SMARTS matched the SMILES molecule
208: ok 560 # SMARTS matched the SMILES molecule
208: ok 561 # SMARTS matched the SMILES molecule
208: ok 562 # SMARTS matched the SMILES molecule
208: ok 563 # SMARTS matched the SMILES molecule
208: ok 564 # SMARTS matched the SMILES molecule
208: ok 565 # SMARTS matched the SMILES molecule
208: ok 566 # SMARTS matched the SMILES molecule
208: ok 567 # SMARTS matched the SMILES molecule
208: ok 568 # SMARTS matched the SMILES molecule
208: ok 569 # SMARTS matched the SMILES molecule
208: ok 570 # SMARTS matched the SMILES molecule
208: ok 571 # SMARTS matched the SMILES molecule
208: ok 572 # SMARTS matched the SMILES molecule
208: ok 573 # SMARTS matched the SMILES molecule
208: ok 574 # SMARTS matched the SMILES molecule
208: ok 575 # SMARTS matched the SMILES molecule
208: ok 576 # SMARTS matched the SMILES molecule
208: ok 577 # SMARTS matched the SMILES molecule
208: ok 578 # SMARTS matched the SMILES molecule
208: ok 579 # SMARTS matched the SMILES molecule
208: ok 580 # SMARTS matched the SMILES molecule
208: ok 581 # SMARTS matched the SMILES molecule
208: ok 582 # SMARTS matched the SMILES molecule
208: ok 583 # SMARTS matched the SMILES molecule
208: ok 584 # SMARTS matched the SMILES molecule
208: ok 585 # SMARTS matched the SMILES molecule
208: ok 586 # SMARTS matched the SMILES molecule
208: ok 587 # SMARTS matched the SMILES molecule
208: ok 588 # SMARTS matched the SMILES molecule
208: ok 589 # SMARTS matched the SMILES molecule
208: ok 590 # SMARTS matched the SMILES molecule
208: ok 591 # SMARTS matched the SMILES molecule
208: ok 592 # SMARTS matched the SMILES molecule
208: ok 593 # SMARTS matched the SMILES molecule
208: ok 594 # SMARTS matched the SMILES molecule
208: ok 595 # SMARTS matched the SMILES molecule
208: ok 596 # SMARTS matched the SMILES molecule
208: ok 597 # SMARTS matched the SMILES molecule
208: ok 598 # SMARTS matched the SMILES molecule
208: ok 599 # SMARTS matched the SMILES molecule
208: ok 600 # SMARTS matched the SMILES molecule
208: ok 601 # SMARTS matched the SMILES molecule
208: ok 602 # SMARTS matched the SMILES molecule
208: ok 603 # SMARTS matched the SMILES molecule
208: ok 604 # SMARTS matched the SMILES molecule
208: ok 605 # SMARTS matched the SMILES molecule
208: ok 606 # SMARTS matched the SMILES molecule
208: ok 607 # SMARTS matched the SMILES molecule
208: ok 608 # SMARTS matched the SMILES molecule
208: ok 609 # SMARTS matched the SMILES molecule
208: ok 610 # SMARTS matched the SMILES molecule
208: ok 611 # SMARTS matched the SMILES molecule
208: ok 612 # SMARTS matched the SMILES molecule
208: ok 613 # SMARTS matched the SMILES molecule
208: ok 614 # SMARTS matched the SMILES molecule
208: ok 615 # SMARTS matched the SMILES molecule
208: ok 616 # SMARTS matched the SMILES molecule
208: ok 617 # SMARTS matched the SMILES molecule
208: ok 618 # SMARTS matched the SMILES molecule
208: ok 619 # SMARTS matched the SMILES molecule
208: ok 620 # SMARTS matched the SMILES molecule
208: ok 621 # SMARTS matched the SMILES molecule
208: ok 622 # SMARTS matched the SMILES molecule
208: ok 623 # SMARTS matched the SMILES molecule
208: ok 624 # SMARTS matched the SMILES molecule
208: ok 625 # SMARTS matched the SMILES molecule
208: ok 626 # SMARTS matched the SMILES molecule
208: ok 627 # SMARTS matched the SMILES molecule
208: ok 628 # SMARTS matched the SMILES molecule
208: ok 629 # SMARTS matched the SMILES molecule
208: ok 630 # SMARTS matched the SMILES molecule
208: ok 631 # SMARTS matched the SMILES molecule
208: ok 632 # SMARTS matched the SMILES molecule
208: ok 633 # SMARTS matched the SMILES molecule
208: ok 634 # SMARTS matched the SMILES molecule
208: ok 635 # SMARTS matched the SMILES molecule
208: ok 636 # SMARTS matched the SMILES molecule
208: ok 637 # SMARTS matched the SMILES molecule
208: ok 638 # SMARTS matched the SMILES molecule
208: ok 639 # SMARTS matched the SMILES molecule
208: ok 640 # SMARTS matched the SMILES molecule
208: ok 641 # SMARTS matched the SMILES molecule
208: ok 642 # SMARTS matched the SMILES molecule
208: ok 643 # SMARTS matched the SMILES molecule
208: ok 644 # SMARTS matched the SMILES molecule
208: ok 645 # SMARTS matched the SMILES molecule
208: ok 646 # SMARTS matched the SMILES molecule
208: ok 647 # SMARTS matched the SMILES molecule
208: ok 648 # SMARTS matched the SMILES molecule
208: ok 649 # SMARTS matched the SMILES molecule
208: ok 650 # SMARTS matched the SMILES molecule
208: ok 651 # SMARTS matched the SMILES molecule
208: ok 652 # SMARTS matched the SMILES molecule
208: ok 653 # SMARTS matched the SMILES molecule
208: ok 654 # SMARTS matched the SMILES molecule
208: ok 655 # SMARTS matched the SMILES molecule
208: ok 656 # SMARTS matched the SMILES molecule
208: ok 657 # SMARTS matched the SMILES molecule
208: ok 658 # SMARTS matched the SMILES molecule
208: ok 659 # SMARTS matched the SMILES molecule
208: ok 660 # SMARTS matched the SMILES molecule
208: ok 661 # SMARTS matched the SMILES molecule
208: ok 662 # SMARTS matched the SMILES molecule
208: ok 663 # SMARTS matched the SMILES molecule
208: ok 664 # SMARTS matched the SMILES molecule
208: ok 665 # SMARTS matched the SMILES molecule
208: ok 666 # SMARTS matched the SMILES molecule
208: ok 667 # SMARTS matched the SMILES molecule
208: ok 668 # SMARTS matched the SMILES molecule
208: ok 669 # SMARTS matched the SMILES molecule
208: ok 670 # SMARTS matched the SMILES molecule
208: ok 671 # SMARTS matched the SMILES molecule
208: ok 672 # SMARTS matched the SMILES molecule
208: ok 673 # SMARTS matched the SMILES molecule
208: ok 674 # SMARTS matched the SMILES molecule
208: ok 675 # SMARTS matched the SMILES molecule
208: ok 676 # SMARTS matched the SMILES molecule
208: ok 677 # SMARTS matched the SMILES molecule
208: ok 678 # SMARTS matched the SMILES molecule
208: ok 679 # SMARTS matched the SMILES molecule
208: ok 680 # SMARTS matched the SMILES molecule
208: ok 681 # SMARTS matched the SMILES molecule
208: ok 682 # SMARTS matched the SMILES molecule
208: ok 683 # SMARTS matched the SMILES molecule
208: ok 684 # SMARTS matched the SMILES molecule
208: ok 685 # SMARTS matched the SMILES molecule
208: ok 686 # SMARTS matched the SMILES molecule
208: ok 687 # SMARTS matched the SMILES molecule
208: ok 688 # SMARTS matched the SMILES molecule
208: ok 689 # SMARTS matched the SMILES molecule
208: ok 690 # SMARTS matched the SMILES molecule
208: ok 691 # SMARTS matched the SMILES molecule
208: ok 692 # SMARTS matched the SMILES molecule
208: ok 693 # SMARTS matched the SMILES molecule
208: ok 694 # SMARTS matched the SMILES molecule
208: ok 695 # SMARTS matched the SMILES molecule
208: ok 696 # SMARTS matched the SMILES molecule
208: ok 697 # SMARTS matched the SMILES molecule
208: ok 698 # SMARTS matched the SMILES molecule
208: ok 699 # SMARTS matched the SMILES molecule
208: ok 700 # SMARTS matched the SMILES molecule
208: ok 701 # SMARTS matched the SMILES molecule
208: ok 702 # SMARTS matched the SMILES molecule
208: ok 703 # SMARTS matched the SMILES molecule
208: ok 704 # SMARTS matched the SMILES molecule
208: ok 705 # SMARTS matched the SMILES molecule
208: ok 706 # SMARTS matched the SMILES molecule
208: ok 707 # SMARTS matched the SMILES molecule
208: ok 708 # SMARTS matched the SMILES molecule
208: ok 709 # SMARTS matched the SMILES molecule
208: ok 710 # SMARTS matched the SMILES molecule
208: ok 711 # SMARTS matched the SMILES molecule
208: ok 712 # SMARTS matched the SMILES molecule
208: ok 713 # SMARTS matched the SMILES molecule
208: ok 714 # SMARTS matched the SMILES molecule
208: ok 715 # SMARTS matched the SMILES molecule
208: ok 716 # SMARTS matched the SMILES molecule
208: ok 717 # SMARTS matched the SMILES molecule
208: ok 718 # SMARTS matched the SMILES molecule
208: ok 719 # SMARTS matched the SMILES molecule
208: ok 720 # SMARTS matched the SMILES molecule
208: ok 721 # SMARTS matched the SMILES molecule
208: ok 722 # SMARTS matched the SMILES molecule
208: ok 723 # SMARTS matched the SMILES molecule
208: ok 724 # SMARTS matched the SMILES molecule
208: ok 725 # SMARTS matched the SMILES molecule
208: ok 726 # SMARTS matched the SMILES molecule
208: ok 727 # SMARTS matched the SMILES molecule
208: ok 728 # SMARTS matched the SMILES molecule
208: ok 729 # SMARTS matched the SMILES molecule
208: ok 730 # SMARTS matched the SMILES molecule
208: ok 731 # SMARTS matched the SMILES molecule
208: ok 732 # SMARTS matched the SMILES molecule
208: ok 733 # SMARTS matched the SMILES molecule
208: ok 734 # SMARTS matched the SMILES molecule
208: ok 735 # SMARTS matched the SMILES molecule
208: ok 736 # SMARTS matched the SMILES molecule
208: ok 737 # SMARTS matched the SMILES molecule
208: ok 738 # SMARTS matched the SMILES molecule
208: ok 739 # SMARTS matched the SMILES molecule
208: ok 740 # SMARTS matched the SMILES molecule
208: ok 741 # SMARTS matched the SMILES molecule
208: ok 742 # SMARTS matched the SMILES molecule
208: ok 743 # SMARTS matched the SMILES molecule
208: ok 744 # SMARTS matched the SMILES molecule
208: ok 745 # SMARTS matched the SMILES molecule
208: ok 746 # SMARTS matched the SMILES molecule
208: ok 747 # SMARTS matched the SMILES molecule
208: ok 748 # SMARTS matched the SMILES molecule
208: ok 749 # SMARTS matched the SMILES molecule
208: ok 750 # SMARTS matched the SMILES molecule
208: ok 751 # SMARTS matched the SMILES molecule
208: ok 752 # SMARTS matched the SMILES molecule
208: ok 753 # SMARTS matched the SMILES molecule
208: ok 754 # SMARTS matched the SMILES molecule
208: ok 755 # SMARTS matched the SMILES molecule
208: ok 756 # SMARTS matched the SMILES molecule
208: ok 757 # SMARTS matched the SMILES molecule
208: ok 758 # SMARTS matched the SMILES molecule
208: ok 759 # SMARTS matched the SMILES molecule
208: ok 760 # SMARTS matched the SMILES molecule
208: ok 761 # SMARTS matched the SMILES molecule
208: ok 762 # SMARTS matched the SMILES molecule
208: ok 763 # SMARTS matched the SMILES molecule
208: ok 764 # SMARTS matched the SMILES molecule
208: ok 765 # SMARTS matched the SMILES molecule
208: ok 766 # SMARTS matched the SMILES molecule
208: ok 767 # SMARTS matched the SMILES molecule
208: ok 768 # SMARTS matched the SMILES molecule
208: ok 769 # SMARTS matched the SMILES molecule
208: ok 770 # SMARTS matched the SMILES molecule
208: ok 771 # SMARTS matched the SMILES molecule
208: ok 772 # SMARTS matched the SMILES molecule
208: ok 773 # SMARTS matched the SMILES molecule
208: ok 774 # SMARTS matched the SMILES molecule
208: ok 775 # SMARTS matched the SMILES molecule
208: ok 776 # SMARTS matched the SMILES molecule
208: ok 777 # SMARTS matched the SMILES molecule
208: ok 778 # SMARTS matched the SMILES molecule
208: ok 779 # SMARTS matched the SMILES molecule
208: ok 780 # SMARTS matched the SMILES molecule
208: ok 781 # SMARTS matched the SMILES molecule
208: ok 782 # SMARTS matched the SMILES molecule
208: ok 783 # SMARTS matched the SMILES molecule
208: ok 784 # SMARTS matched the SMILES molecule
208: ok 785 # SMARTS matched the SMILES molecule
208: ok 786 # SMARTS matched the SMILES molecule
208: ok 787 # SMARTS matched the SMILES molecule
208: ok 788 # SMARTS matched the SMILES molecule
208: ok 789 # SMARTS matched the SMILES molecule
208: ok 790 # SMARTS matched the SMILES molecule
208: ok 791 # SMARTS matched the SMILES molecule
208: ok 792 # SMARTS matched the SMILES molecule
208: ok 793 # SMARTS matched the SMILES molecule
208: ok 794 # SMARTS matched the SMILES molecule
208: ok 795 # SMARTS matched the SMILES molecule
208: ok 796 # SMARTS matched the SMILES molecule
208: ok 797 # SMARTS matched the SMILES molecule
208: ok 798 # SMARTS matched the SMILES molecule
208: ok 799 # SMARTS matched the SMILES molecule
208: ok 800 # SMARTS matched the SMILES molecule
208: ok 801 # SMARTS matched the SMILES molecule
208: ok 802 # SMARTS matched the SMILES molecule
208: ok 803 # SMARTS matched the SMILES molecule
208: ok 804 # SMARTS matched the SMILES molecule
208: ok 805 # SMARTS matched the SMILES molecule
208: ok 806 # SMARTS matched the SMILES molecule
208: ok 807 # SMARTS matched the SMILES molecule
208: ok 808 # SMARTS matched the SMILES molecule
208: ok 809 # SMARTS matched the SMILES molecule
208: ok 810 # SMARTS matched the SMILES molecule
208: ok 811 # SMARTS matched the SMILES molecule
208: ok 812 # SMARTS matched the SMILES molecule
208: ok 813 # SMARTS matched the SMILES molecule
208: ok 814 # SMARTS matched the SMILES molecule
208: ok 815 # SMARTS matched the SMILES molecule
208: ok 816 # SMARTS matched the SMILES molecule
208: ok 817 # SMARTS matched the SMILES molecule
208: ok 818 # SMARTS matched the SMILES molecule
208: ok 819 # SMARTS matched the SMILES molecule
208: ok 820 # SMARTS matched the SMILES molecule
208: ok 821 # SMARTS matched the SMILES molecule
208: ok 822 # SMARTS matched the SMILES molecule
208: ok 823 # SMARTS matched the SMILES molecule
208: ok 824 # SMARTS matched the SMILES molecule
208: ok 825 # SMARTS matched the SMILES molecule
208: ok 826 # SMARTS matched the SMILES molecule
208: ok 827 # SMARTS matched the SMILES molecule
208: ok 828 # SMARTS matched the SMILES molecule
208: ok 829 # SMARTS matched the SMILES molecule
208: ok 830 # SMARTS matched the SMILES molecule
208: ok 831 # SMARTS matched the SMILES molecule
208: ok 832 # SMARTS matched the SMILES molecule
208: ok 833 # SMARTS matched the SMILES molecule
208: ok 834 # SMARTS matched the SMILES molecule
208: ok 835 # SMARTS matched the SMILES molecule
208: ok 836 # SMARTS matched the SMILES molecule
208: ok 837 # SMARTS matched the SMILES molecule
208: ok 838 # SMARTS matched the SMILES molecule
208: ok 839 # SMARTS matched the SMILES molecule
208: ok 840 # SMARTS matched the SMILES molecule
208: ok 841 # SMARTS matched the SMILES molecule
208: ok 842 # SMARTS matched the SMILES molecule
208: ok 843 # SMARTS matched the SMILES molecule
208: ok 844 # SMARTS matched the SMILES molecule
208: ok 845 # SMARTS matched the SMILES molecule
208: ok 846 # SMARTS matched the SMILES molecule
208: ok 847 # SMARTS matched the SMILES molecule
208: ok 848 # SMARTS matched the SMILES molecule
208: ok 849 # SMARTS matched the SMILES molecule
208: ok 850 # SMARTS matched the SMILES molecule
208: ok 851 # SMARTS matched the SMILES molecule
208: ok 852 # SMARTS matched the SMILES molecule
208: ok 853 # SMARTS matched the SMILES molecule
208: ok 854 # SMARTS matched the SMILES molecule
208: ok 855 # SMARTS matched the SMILES molecule
208: ok 856 # SMARTS matched the SMILES molecule
208: ok 857 # SMARTS matched the SMILES molecule
208: ok 858 # SMARTS matched the SMILES molecule
208: ok 859 # SMARTS matched the SMILES molecule
208: ok 860 # SMARTS matched the SMILES molecule
208: ok 861 # SMARTS matched the SMILES molecule
208: ok 862 # SMARTS matched the SMILES molecule
208: ok 863 # SMARTS matched the SMILES molecule
208: ok 864 # SMARTS matched the SMILES molecule
208: ok 865 # SMARTS matched the SMILES molecule
208: ok 866 # SMARTS matched the SMILES molecule
208: ok 867 # SMARTS matched the SMILES molecule
208: ok 868 # SMARTS matched the SMILES molecule
208: ok 869 # SMARTS matched the SMILES molecule
208: ok 870 # SMARTS matched the SMILES molecule
208: ok 871 # SMARTS matched the SMILES molecule
208: ok 872 # SMARTS matched the SMILES molecule
208: ok 873 # SMARTS matched the SMILES molecule
208: ok 874 # SMARTS matched the SMILES molecule
208: ok 875 # SMARTS matched the SMILES molecule
208: ok 876 # SMARTS matched the SMILES molecule
208: ok 877 # SMARTS matched the SMILES molecule
208: ok 878 # SMARTS matched the SMILES molecule
208: ok 879 # SMARTS matched the SMILES molecule
208: ok 880 # SMARTS matched the SMILES molecule
208: ok 881 # SMARTS matched the SMILES molecule
208: ok 882 # SMARTS matched the SMILES molecule
208: ok 883 # SMARTS matched the SMILES molecule
208: ok 884 # SMARTS matched the SMILES molecule
208: ok 885 # SMARTS matched the SMILES molecule
208: ok 886 # SMARTS matched the SMILES molecule
208: ok 887 # SMARTS matched the SMILES molecule
208: ok 888 # SMARTS matched the SMILES molecule
208: ok 889 # SMARTS matched the SMILES molecule
208: ok 890 # SMARTS matched the SMILES molecule
208: ok 891 # SMARTS matched the SMILES molecule
208: ok 892 # SMARTS matched the SMILES molecule
208: ok 893 # SMARTS matched the SMILES molecule
208: ok 894 # SMARTS matched the SMILES molecule
208: ok 895 # SMARTS matched the SMILES molecule
208: ok 896 # SMARTS matched the SMILES molecule
208: ok 897 # SMARTS matched the SMILES molecule
208: ok 898 # SMARTS matched the SMILES molecule
208: ok 899 # SMARTS matched the SMILES molecule
208: ok 900 # SMARTS matched the SMILES molecule
208: ok 901 # SMARTS matched the SMILES molecule
208: ok 902 # SMARTS matched the SMILES molecule
208: ok 903 # SMARTS matched the SMILES molecule
208: ok 904 # SMARTS matched the SMILES molecule
208: ok 905 # SMARTS matched the SMILES molecule
208: ok 906 # SMARTS matched the SMILES molecule
208: ok 907 # SMARTS matched the SMILES molecule
208: ok 908 # SMARTS matched the SMILES molecule
208: ok 909 # SMARTS matched the SMILES molecule
208: ok 910 # SMARTS matched the SMILES molecule
208: ok 911 # SMARTS matched the SMILES molecule
208: ok 912 # SMARTS matched the SMILES molecule
208: ok 913 # SMARTS matched the SMILES molecule
208: ok 914 # SMARTS matched the SMILES molecule
208: ok 915 # SMARTS matched the SMILES molecule
208: ok 916 # SMARTS matched the SMILES molecule
208: ok 917 # SMARTS matched the SMILES molecule
208: ok 918 # SMARTS matched the SMILES molecule
208: ok 919 # SMARTS matched the SMILES molecule
208: ok 920 # SMARTS matched the SMILES molecule
208: ok 921 # SMARTS matched the SMILES molecule
208: ok 922 # SMARTS matched the SMILES molecule
208: ok 923 # SMARTS matched the SMILES molecule
208: ok 924 # SMARTS matched the SMILES molecule
208: ok 925 # SMARTS matched the SMILES molecule
208: ok 926 # SMARTS matched the SMILES molecule
208: ok 927 # SMARTS matched the SMILES molecule
208: ok 928 # SMARTS matched the SMILES molecule
208: ok 929 # SMARTS matched the SMILES molecule
208: ok 930 # SMARTS matched the SMILES molecule
208: ok 931 # SMARTS matched the SMILES molecule
208: ok 932 # SMARTS matched the SMILES molecule
182: bond ( 10.583, -1.441, -7.782) ( 10.587, -1.441, -7.780) ( 0.04, 0.01, 0.03)
182: angle ( 6.221, -3.313, 9.078) ( 6.221, -3.312, 9.079) ( 0.01, 0.00, 0.01)
182: strbnd ( 0.003, -0.237, 0.497) ( 0.003, -0.237, 0.497) ( 0.00, 0.00, 0.00)
182: torsion ( -0.228, -0.717, -0.178) ( -0.228, -0.717, -0.178) ( 0.00, 0.00, 0.00)
182: oop ( 1.512, 5.503, 1.038) ( 1.228, 4.419, 0.853) (18.78, 19.70, 17.87)
182: vdw ( -3.491, 1.297, -0.137) ( -3.491, 1.297, -0.137) ( 0.00, 0.00, 0.00)
182: electro (-14.610, -1.093, -2.508) (-14.609, -1.093, -2.508) ( 0.00, 0.00, 0.00)
182: 13 ( -0.004, 0.006, -0.028) ( -0.292, -1.034, -0.161) ( 0.12, 0.58, 0.38)
182: bond ( -0.347, -2.236, 17.411) ( -0.347, -2.236, 17.418) ( 0.00, 0.01, 0.04)
182: angle ( 8.341, -2.202, -0.117) ( 8.342, -2.202, -0.117) ( 0.01, 0.01, 0.00)
182: strbnd ( 0.537, -0.164, -1.098) ( 0.537, -0.164, -1.098) ( 0.00, 0.00, 0.00)
182: torsion ( 0.007, 0.019, 0.003) ( 0.007, 0.019, 0.003) ( 0.00, 0.00, 0.00)
182: oop ( 1.643, 5.440, 0.731) ( 1.355, 4.400, 0.592) (17.57, 19.11, 10.18)
182: vdw ( -4.303, 6.079, -2.483) ( -4.303, 6.079, -2.483) ( 0.00, 0.00, 0.00)
182: electro ( -5.883, -6.929, -14.476) ( -5.883, -6.929, -14.476) ( 0.00, 0.00, 0.00)
182: 14 ( -0.006, 0.009, -0.025) ( -0.009, 0.010, -0.021) ( 0.00, 0.00, 0.01)
182: bond ( -0.262, 0.572, -1.210) ( -0.262, 0.573, -1.207) ( 0.00, 0.04, 0.25)
182: angle ( 0.025, 0.262, 0.119) ( 0.025, 0.263, 0.119) ( 0.00, 0.02, 0.00)
182: strbnd ( -0.068, -0.555, -0.311) ( -0.068, -0.555, -0.311) ( 0.00, 0.00, 0.00)
182: torsion ( -0.529, -0.000, 0.115) ( -0.529, -0.000, 0.115) ( 0.01, 0.00, 0.00)
182: oop ( 0.026, 0.000, -0.006) ( 0.022, 0.000, -0.005) ( 0.01, 0.00, 0.00)
182: vdw ( 0.090, -0.573, 0.418) ( 0.090, -0.573, 0.418) ( 0.00, 0.00, 0.00)
182: electro ( 0.711, 0.304, 0.851) ( 0.711, 0.304, 0.851) ( 0.00, 0.00, 0.00)
182: 15 ( 0.011, 0.025, 0.020) ( 0.026, 0.027, 0.019) ( 0.02, 0.00, 0.00)
182: bond ( -0.317, -1.110, -1.455) ( -0.317, -1.109, -1.453) ( 0.00, 0.12, 0.16)
182: angle ( 0.046, -0.282, 0.205) ( 0.046, -0.282, 0.205) ( 0.00, 0.01, 0.00)
182: strbnd ( -0.095, 0.271, -0.498) ( -0.095, 0.271, -0.498) ( 0.00, 0.00, 0.00)
182: torsion ( -1.381, 0.015, 0.290) ( -1.380, 0.015, 0.290) ( 0.02, 0.00, 0.00)
182: oop ( -0.079, 0.000, 0.017) ( -0.065, 0.000, 0.014) ( 0.11, 0.00, 0.01)
182: vdw ( -0.910, -2.950, 3.814) ( -0.910, -2.950, 3.814) ( 0.00, 0.00, 0.00)
182: electro ( 2.748, 4.081, -2.353) ( 2.748, 4.081, -2.353) ( 0.00, 0.00, 0.00)
182: 16 ( -0.000, -0.001, 0.020) ( 0.015, 0.001, 0.020) ( 0.00, 0.00, 0.00)
182: bond ( 0.218, 1.033, 1.174) ( 0.219, 1.034, 1.176) ( 0.00, 0.16, 0.18)
182: angle ( -0.076, 0.463, -0.393) ( -0.076, 0.463, -0.393) ( 0.00, 0.02, 0.01)
182: strbnd ( 0.016, -0.834, 0.057) ( 0.016, -0.834, 0.057) ( 0.00, 0.00, 0.00)
182: torsion ( -0.089, -0.002, 0.018) ( -0.089, -0.002, 0.018) ( 0.00, 0.00, 0.00)
182: oop ( -0.109, 0.000, 0.020) ( -0.094, 0.000, 0.017) ( 0.17, 0.00, 0.01)
182: vdw ( 0.013, -2.157, 0.235) ( 0.013, -2.157, 0.235) ( 0.00, 0.00, 0.00)
182: electro ( 0.026, 1.497, -1.090) ( 0.026, 1.496, -1.090) ( 0.00, 0.00, 0.00)
182: 17 ( -0.000, 0.006, -0.002) ( -0.000, 0.011, -0.001) ( 0.00, 0.00, 0.00)
182: bond ( -1.080, -6.670, 0.744) ( -1.080, -6.665, 0.744) ( 0.02, 0.08, 0.01)
182: angle ( 2.207, 0.691, 9.393) ( 2.207, 0.691, 9.393) ( 0.00, 0.00, 0.00)
182: strbnd ( -0.344, -1.784, -0.047) ( -0.344, -1.784, -0.047) ( 0.00, 0.00, 0.00)
182: torsion ( -2.062, 0.385, 0.456) ( -2.062, 0.385, 0.456) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
208: ok 933 # SMARTS matched the SMILES molecule
208: ok 934 # SMARTS matched the SMILES molecule
208: ok 935 # SMARTS matched the SMILES molecule
208: ok 936 # SMARTS matched the SMILES molecule
208: ok 937 # SMARTS matched the SMILES molecule
208: ok 938 # SMARTS matched the SMILES molecule
208: ok 939 # SMARTS matched the SMILES molecule
208: ok 940 # SMARTS matched the SMILES molecule
208: ok 941 # SMARTS matched the SMILES molecule
208: ok 942 # SMARTS matched the SMILES molecule
208: ok 943 # SMARTS matched the SMILES molecule
208: ok 944 # SMARTS matched the SMILES molecule
208: ok 945 # SMARTS matched the SMILES molecule
208: ok 946 # SMARTS matched the SMILES molecule
208: ok 947 # SMARTS matched the SMILES molecule
208: ok 948 # SMARTS matched the SMILES molecule
208: ok 949 # SMARTS matched the SMILES molecule
208: ok 950 # SMARTS matched the SMILES molecule
208: ok 951 # SMARTS matched the SMILES molecule
208: ok 952 # SMARTS matched the SMILES molecule
208: ok 953 # SMARTS matched the SMILES molecule
208: ok 954 # SMARTS matched the SMILES molecule
208: ok 955 # SMARTS matched the SMILES molecule
208: ok 956 # SMARTS matched the SMILES molecule
208: ok 957 # SMARTS matched the SMILES molecule
208: ok 958 # SMARTS matched the SMILES molecule
208: ok 959 # SMARTS matched the SMILES molecule
208: ok 960 # SMARTS matched the SMILES molecule
208: ok 961 # SMARTS matched the SMILES molecule
208: ok 962 # SMARTS matched the SMILES molecule
208: ok 963 # SMARTS matched the SMILES molecule
208: ok 964 # SMARTS matched the SMILES molecule
208: ok 965 # SMARTS matched the SMILES molecule
208: ok 966 # SMARTS matched the SMILES molecule
208: ok 967 # SMARTS matched the SMILES molecule
208: ok 968 # SMARTS matched the SMILES molecule
208: ok 969 # SMARTS matched the SMILES molecule
208: ok 970 # SMARTS matched the SMILES molecule
208: ok 971 # SMARTS matched the SMILES molecule
208: ok 972 # SMARTS matched the SMILES molecule
208: ok 973 # SMARTS matched the SMILES molecule
208: ok 974 # SMARTS matched the SMILES molecule
208: ok 975 # SMARTS matched the SMILES molecule
208: ok 976 # SMARTS matched the SMILES molecule
208: ok 977 # SMARTS matched the SMILES molecule
208: ok 978 # SMARTS matched the SMILES molecule
208: ok 979 # SMARTS matched the SMILES molecule
208: ok 980 # SMARTS matched the SMILES molecule
208: ok 981 # SMARTS matched the SMILES molecule
208: ok 982 # SMARTS matched the SMILES molecule
208: ok 983 # SMARTS matched the SMILES molecule
208: ok 984 # SMARTS matched the SMILES molecule
208: ok 985 # SMARTS matched the SMILES molecule
208: ok 986 # SMARTS matched the SMILES molecule
208: ok 987 # SMARTS matched the SMILES molecule
208: ok 988 # SMARTS matched the SMILES molecule
208: ok 989 # SMARTS matched the SMILES molecule
208: ok 990 # SMARTS matched the SMILES molecule
208: ok 991 # SMARTS matched the SMILES molecule
208: ok 992 # SMARTS matched the SMILES molecule
208: ok 993 # SMARTS matched the SMILES molecule
208: ok 994 # SMARTS matched the SMILES molecule
208: 1..994
201/229 Test #208: test_smilesmatch_1 ............... Passed 4.75 sec
test 209
Start 209: test_unitcell_1
209: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "unitcell" "1"
209: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
209: Environment variables:
209: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
209: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
209: Test timeout computed to be: 1500
209: # Testing unit cell transformations ...
209: 1..12
209: ok 1 # a distance
209: ok 2 # b distance
209: ok 3 # c distance
209: ok 4 # alpha angle
209: ok 5 # beta angle
209: ok 6 # gamma angle
209: ok 7 # a distance
209: ok 8 # b distance
209: ok 9 # c distance
209: ok 10 # a angle
209: ok 11 # beta angle
209: ok 12 # gamma angle
209: # Testing unit cell coordinate functions ...
209: 13..24
209: ok 13 # wrapped cartesian x
209: ok 14 # wrapped cartesian y
209: ok 15 # wrapped cartesian z
209: ok 16 # wrapped fractional x
209: ok 17 # wrapped fractional y
209: ok 18 # wrapped fractional z
209: ok 19 # cart2frac x
209: ok 20 # cart2frac y
209: ok 21 # cart2frac z
209: ok 22 # frac2cart x
209: ok 23 # frac2cart y
209: ok 24 # frac2cart z
209: # cell volume 45.64
209: # lattice type 2
209: # cell volume 45.64
209: # lattice type 2
202/229 Test #209: test_unitcell_1 .................. Passed 0.06 sec
test 210
Start 210: test_cmlreadfile_1
210: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cmlreadfile" "1"
210: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
210: Environment variables:
210: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
210: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
210: Test timeout computed to be: 1500
182: vdw ( 0.933, -2.094, -5.972) ( 0.933, -2.094, -5.971) ( 0.00, 0.00, 0.00)
182: electro ( 0.346, 9.478, -4.577) ( 0.346, 9.478, -4.577) ( 0.00, 0.00, 0.00)
182: ok 2 # gradients
182: ok 3 # energy
182: ----------------------------------------------------------------------------------------
182:
182: VALIDATE GRADIENTS : fadvub.xyz
182:
182:
182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
182: ----------------------------------------------------------------------------------------
210: # Unit tests for OBMol
210: ok 1
210: ok 2!
210: ok 3!
210: ok 4!
210: ok 5!
210: 1..5
203/229 Test #210: test_cmlreadfile_1 ............... Passed 0.40 sec
test 211
Start 211: inchiSamples.sdf_Test
211: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_inchiwrite "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/Samples.sdf" "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/Samples.sdf.txt"
211: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
211: Environment variables:
211: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
211: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
211: Test timeout computed to be: 1500
211: ==============================
211: *** Open Babel Warning in InChI code
211: 2Ferrocene :Accepted unusual valence(s): Fe(10); C(5); C-1(4);
211: ==============================
211: *** Open Babel Warning in InChI code
211: cancel_charges :Charges neutralized
211: ==============================
211: *** Open Babel Warning in InChI code
211: cuneane :Ambiguous stereo: center(s)
183: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05)
183: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38)
183: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00)
183: electro ( -0.144, 0.140, 0.062) ( -0.144, 0.140, 0.062) ( 0.00, 0.00, 0.00)
183: 7 ( -1.018, -0.292, -0.300) ( -1.008, -0.282, -0.315) ( 0.96, 0.31, 0.44)
183: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02)
183: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02)
183: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03)
183: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00)
183: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23)
183: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00)
183: electro ( 0.448, -0.945, -0.018) ( 0.448, -0.945, -0.018) ( 0.00, 0.00, 0.00)
183: 8 ( -1.004, 2.236, 0.069) ( -1.034, 2.210, 0.203) ( 3.05, 1.13, 0.92)
183: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04)
183: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00)
183: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00)
183: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01)
183: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89)
183: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00)
183: electro ( 0.013, -0.285, 0.000) ( 0.013, -0.285, 0.000) ( 0.00, 0.00, 0.00)
183: 9 ( 0.351, -0.939, 0.203) ( 0.357, -0.933, 0.209) ( 0.20, 0.53, 0.11)
183: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10)
183: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03)
183: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02)
183: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00)
183: electro ( 0.040, -0.039, -0.079) ( 0.040, -0.039, -0.079) ( 0.00, 0.00, 0.00)
183: 10 ( 0.625, -1.053, -0.035) ( 0.652, -1.028, -0.117) ( 1.68, 2.30, 0.29)
183: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13)
183: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03)
183: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02)
183: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01)
183: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06)
183: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00)
183: electro ( -0.080, -0.003, -0.041) ( -0.080, -0.003, -0.041) ( 0.00, 0.00, 0.00)
183: 11 ( -0.026, -0.445, -0.490) ( -0.012, -0.431, -0.525) ( 0.04, 0.66, 1.67)
183: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40)
183: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01)
183: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02)
183: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01)
183: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84)
183: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00)
183: electro ( 0.189, 0.026, 0.145) ( 0.189, 0.026, 0.145) ( 0.00, 0.00, 0.00)
183: 12 ( 0.717, -9.657, 1.652) ( 0.730, -9.654, 1.624) ( 0.90, 0.03, 1.69)
211: ==============================
211: *** Open Babel Warning in InChI code
211: trad :Accepted unusual valence(s): O-1,d(2); H,t(1)
211: 1..41
211: # molecules converted
211: ok 1 # InChI matched expected
211: ok 2 # InChI matched expected
211: ok 3 # InChI matched expected
211: ok 4 # InChI matched expected
211: ok 5 # InChI matched expected
211: ok 6 # InChI matched expected
211: ok 7 # InChI matched expected
211: ok 8 # InChI matched expected
211: ok 9 # InChI matched expected
211: ok 10 # ignored empty InChI
211: ok 11 # ignored empty InChI
211: ok 12 # ignored empty InChI
211: ok 13 # InChI matched expected
211: ok 14 # InChI matched expected
211: ok 15 # InChI matched expected
211: ok 16 # InChI matched expected
211: ok 17 # InChI matched expected
211: ok 18 # InChI matched expected
211: ok 19 # InChI matched expected
211: ok 20 # InChI matched expected
211: ok 21 # InChI matched expected
211: ok 22 # InChI matched expected
211: ok 23 # InChI matched expected
211: ok 24 # InChI matched expected
211: ok 25 # InChI matched expected
211: ok 26 # InChI matched expected
211: ok 27 # ignored empty InChI
211: ok 28 # ignored empty InChI
211: ok 29 # InChI matched expected
211: ok 30 # InChI matched expected
211: ok 31 # InChI matched expected
211: ok 32 # InChI matched expected
211: ok 33 # InChI matched expected
211: ok 34 # InChI matched expected
211: ok 35 # InChI matched expected
211: ok 36 # InChI matched expected
211: ok 37 # InChI matched expected
211: ok 38 # InChI matched expected
211: ok 39 # InChI matched expected
211: ok 40 # InChI matched expected
211: ok 41 # InChI matched expected
211: 36 molecules compared
211: # 5 # empty molecules skipped
211: 0 failures
204/229 Test #211: inchiSamples.sdf_Test ............ Passed 1.86 sec
test 212
Start 212: inchiSamplesTechMan.sdf_Test
212: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_inchiwrite "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/SamplesTechMan.sdf" "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/SamplesTechMan.sdf.txt"
212: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
212: Environment variables:
212: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
212: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
212: Test timeout computed to be: 1500
212: ==============================
212: *** Open Babel Warning in InChI code
212: Table04 :Salt was disconnected;
212: ==============================
212: *** Open Babel Warning in InChI code
212: Table09 :Ambiguous stereo: center(s);
212: ==============================
212: *** Open Babel Warning in InChI code
212: Table10 :Ambiguous stereo: center(s)
212: 1..44
212: # molecules converted
212: ok 1 # InChI matched expected
212: ok 2 # InChI matched expected
212: ok 3 # InChI matched expected
212: ok 4 # InChI matched expected
212: ok 5 # InChI matched expected
212: ok 6 # InChI matched expected
212: ok 7 # InChI matched expected
212: ok 8 # InChI matched expected
212: ok 9 # InChI matched expected
212: ok 10 # InChI matched expected
212: ok 11 # InChI matched expected
212: ok 12 # InChI matched expected
212: ok 13 # InChI matched expected
212: ok 14 # InChI matched expected
212: ok 15 # InChI matched expected
212: ok 16 # InChI matched expected
212: ok 17 # InChI matched expected
212: ok 18 # InChI matched expected
212: ok 19 # InChI matched expected
212: ok 20 # InChI matched expected
212: ok 21 # InChI matched expected
212: ok 22 # InChI matched expected
212: ok 23 # InChI matched expected
212: ok 24 # InChI matched expected
212: ok 25 # InChI matched expected
212: ok 26 # ignored empty InChI
212: ok 27 # InChI matched expected
212: ok 28 # InChI matched expected
212: ok 29 # ignored empty InChI
212: ok 30 # InChI matched expected
212: ok 31 # ignored empty InChI
212: ok 32 # InChI matched expected
212: ok 33 # InChI matched expected
212: ok 34 # ignored empty InChI
212: ok 35 # InChI matched expected
212: ok 36 # InChI matched expected
212: ok 37 # InChI matched expected
212: ok 38 # InChI matched expected
212: ok 39 # ignored empty InChI
212: ok 40 # InChI matched expected
212: ok 41 # InChI matched expected
212: ok 42 # ignored empty InChI
212: ok 43 # ignored empty InChI
212: ok 44 # ignored empty InChI
212: 36 molecules compared
212: # 8 # empty molecules skipped
212: 0 failures
205/229 Test #212: inchiSamplesTechMan.sdf_Test ..... Passed 0.83 sec
test 213
Start 213: inchiSteffen_PubChem.smi_Test
213: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_inchiwrite "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/Steffen_PubChem.smi" "/build/reproducible-path/openbabel-3.1.1+dfsg/test/inchi/Steffen_PubChem.smi.txt"
213: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
213: Environment variables:
213: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data
213: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu:/usr/lib/libeatmydata
213: Test timeout computed to be: 1500
213: ==============================
213: *** Open Babel Warning in InChI code
213: #6 :Accepted unusual valence(s): C(3);
213: ==============================
213: *** Open Babel Warning in InChI code
213: #8 :Salt was disconnected;
213: ==============================
213: *** Open Babel Warning in InChI code
213: #30 :Salt was disconnected;
213: 1..34
213: # molecules converted
213: ok 1 # InChI matched expected
213: ok 2 # InChI matched expected
213: ok 3 # InChI matched expected
213: ok 4 # InChI matched expected
213: ok 5 # InChI matched expected
213: ok 6 # InChI matched expected
213: ok 7 # InChI matched expected
213: ok 8 # InChI matched expected
213: ok 9 # InChI matched expected
213: ok 10 # InChI matched expected
213: ok 11 # InChI matched expected
213: ok 12 # InChI matched expected
213: ok 13 # InChI matched expected
213: ok 14 # InChI matched expected
213: ok 15 # InChI matched expected
213: ok 16 # InChI matched expected
213: ok 17 # InChI matched expected
213: ok 18 # InChI matched expected
213: ok 19 # InChI matched expected
213: ok 20 # InChI matched expected
213: ok 21 # InChI matched expected
213: ok 22 # InChI matched expected
213: ok 23 # InChI matched expected
213: ok 24 # InChI matched expected
213: ok 25 # InChI matched expected
213: ok 26 # InChI matched expected
213: ok 27 # InChI matched expected
213: ok 28 # InChI matched expected
213: ok 29 # InChI matched expected
213: ok 30 # InChI matched expected
213: ok 31 # InChI matched expected
213: ok 32 # InChI matched expected
213: ok 33 # InChI matched expected
213: ok 34 # InChI matched expected
213: 34 molecules compared
213: # 0 # empty molecules skipped
213: 0 failures
206/229 Test #213: inchiSteffen_PubChem.smi_Test .... Passed 0.64 sec
test 214
Start 214: pytest_babel
214: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_babel.cmake"
214: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
214: Test timeout computed to be: 1500
214: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu
179: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00)
179: electro ( -0.402, -1.143, -0.094) ( -0.402, -1.143, -0.094) ( 0.00, 0.00, 0.00)
179: 18 ( 44.261, -1.248, 2.232) ( 44.256, -1.222, 2.354) ( 0.01, 2.10, 5.48)
179: bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01)
179: angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01)
179: strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00)
179: torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06)
179: oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85)
179: vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00)
179: electro ( -0.312, 0.403, -0.093) ( -0.312, 0.403, -0.093) ( 0.00, 0.00, 0.00)
179: 19 ( 68.488, 18.064, -0.270) ( 68.513, 18.028, -0.566) ( 0.04, 0.20, 8.00)
179: bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01)
179: angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00)
179: strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00)
179: torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03)
179: oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40)
179: vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00)
179: electro ( -0.746, -0.175, 0.203) ( -0.746, -0.175, 0.203) ( 0.00, 0.00, 0.00)
179: 20 (-65.552, 0.344, -2.838) (-65.559, 0.376, -2.670) ( 0.01, 1.10, 5.94)
179: bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02)
179: angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02)
179: strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00)
179: torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03)
179: oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41)
179: vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00)
179: electro ( 1.485, -0.911, 1.301) ( 1.485, -0.911, 1.301) ( 0.00, 0.00, 0.00)
179: 21 (-46.009, -33.491, 1.964) (-46.011, -33.467, 2.085) ( 0.00, 0.07, 6.12)
179: bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02)
179: angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01)
179: strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01)
179: torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00)
179: oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29)
179: vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00)
179: electro ( -5.357, -0.507, 0.512) ( -5.357, -0.507, 0.512) ( 0.00, 0.00, 0.00)
179: 22 ( -3.034, 3.423, -0.273) ( -3.032, 3.427, -0.272) ( 0.09, 0.12, 0.01)
179: bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01)
179: angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01)
179: strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00)
179: torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00)
179: electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00)
179: 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06)
179: bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03)
180: 1 ( 0.032, -0.022, -0.017) ( 0.040, -0.014, -0.012) ( 0.03, 0.02, 0.01)
180: bond ( 4.193, -0.133, 4.673) ( 4.200, -0.126, 4.676) ( 0.15, 0.09, 0.07)
180: angle (-17.099, -3.471, -8.358) (-17.096, -3.469, -8.356) ( 0.01, 0.07, 0.03)
180: strbnd ( 4.695, 5.793, 5.057) ( 4.694, 5.792, 5.057) ( 0.02, 0.01, 0.01)
180: torsion ( -0.415, -0.232, 3.381) ( -0.415, -0.232, 3.381) ( 0.00, 0.00, 0.00)
180: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( -0.119, -2.488, -2.762) ( -0.119, -2.488, -2.762) ( 0.00, 0.00, 0.00)
180: electro ( 8.777, 0.508, -2.008) ( 8.777, 0.508, -2.008) ( 0.00, 0.00, 0.00)
180: 2 ( -0.013, 0.003, 0.000) ( -0.008, 0.006, 0.001) ( 0.01, 0.00, 0.00)
180: bond ( 1.103, -0.872, 0.032) ( 1.108, -0.869, 0.032) ( 0.43, 0.26, 0.00)
180: angle ( 5.971, 7.760, 4.115) ( 5.971, 7.760, 4.115) ( 0.00, 0.01, 0.02)
180: strbnd ( -1.798, 1.228, -0.204) ( -1.798, 1.228, -0.204) ( 0.00, 0.01, 0.00)
180: torsion ( -0.240, -0.377, -1.934) ( -0.240, -0.377, -1.934) ( 0.00, 0.00, 0.00)
180: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( -3.447, -0.778, -4.529) ( -3.447, -0.778, -4.529) ( 0.00, 0.00, 0.00)
180: electro ( -1.601, -6.958, 2.522) ( -1.601, -6.958, 2.522) ( 0.00, 0.00, 0.00)
180: 3 ( -0.004, 0.032, 0.024) ( -0.000, 0.037, 0.026) ( 0.00, 0.02, 0.00)
180: bond ( 2.117, 3.479, 0.356) ( 2.120, 3.484, 0.357) ( 0.15, 0.14, 0.04)
180: angle ( 5.205, 1.489, 6.637) ( 5.206, 1.489, 6.638) ( 0.02, 0.02, 0.01)
180: strbnd ( 0.649, -4.129, -1.875) ( 0.649, -4.130, -1.875) ( 0.00, 0.01, 0.01)
180: torsion ( -1.574, 1.955, -4.025) ( -1.574, 1.955, -4.025) ( 0.00, 0.00, 0.00)
180: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( -1.957, -2.115, -2.420) ( -1.957, -2.115, -2.420) ( 0.00, 0.00, 0.00)
180: electro ( -4.445, -0.646, 1.351) ( -4.445, -0.646, 1.351) ( 0.00, 0.00, 0.00)
180: 4 ( 0.013, 0.008, 0.009) ( 0.018, 0.014, 0.015) ( 0.01, 0.00, 0.01)
180: bond ( -4.350, -2.902, 1.332) ( -4.346, -2.898, 1.336) ( 0.09, 0.15, 0.33)
180: angle ( 2.535, 3.636, -0.898) ( 2.537, 3.638, -0.897) ( 0.07, 0.05, 0.15)
180: strbnd ( -0.741, -1.162, 0.765) ( -0.742, -1.163, 0.764) ( 0.06, 0.04, 0.04)
180: torsion ( 0.668, -0.672, 0.545) ( 0.668, -0.672, 0.545) ( 0.00, 0.00, 0.00)
180: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 0.251, 0.436, -2.285) ( 0.251, 0.436, -2.285) ( 0.00, 0.00, 0.00)
180: electro ( 1.651, 0.673, 0.551) ( 1.651, 0.673, 0.551) ( 0.00, 0.00, 0.00)
180: 5 ( -0.017, -0.028, -0.024) ( -0.011, -0.023, -0.020) ( 0.01, 0.01, 0.01)
180: bond ( -5.276, 10.539, 0.735) ( -5.272, 10.543, 0.738) ( 0.08, 0.04, 0.23)
180: angle ( 5.214, -11.328, 4.079) ( 5.216, -11.326, 4.081) ( 0.04, 0.02, 0.05)
180: strbnd ( 0.208, 1.026, -1.791) ( 0.207, 1.025, -1.792) ( 0.01, 0.09, 0.06)
180: torsion ( 1.012, 1.023, -1.293) ( 1.012, 1.023, -1.293) ( 0.00, 0.00, 0.00)
180: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( -3.996, -2.526, -2.331) ( -3.996, -2.526, -2.331) ( 0.00, 0.00, 0.00)
180: electro ( 2.822, 1.238, 0.577) ( 2.822, 1.238, 0.577) ( 0.00, 0.00, 0.00)
180: 6 ( 0.047, 0.015, -0.035) ( 0.053, 0.020, -0.030) ( 0.03, 0.01, 0.02)
180: bond ( 3.643, -8.573, -2.156) ( 3.647, -8.569, -2.152) ( 0.12, 0.05, 0.18)
180: angle ( -3.553, 12.963, -7.820) ( -3.551, 12.965, -7.818) ( 0.05, 0.02, 0.03)
180: strbnd ( 3.941, -0.711, 4.570) ( 3.941, -0.712, 4.569) ( 0.01, 0.05, 0.02)
181: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00)
181: electro ( -0.402, -1.143, -0.094) ( -0.402, -1.143, -0.094) ( 0.00, 0.00, 0.00)
181: 18 ( 44.261, -1.248, 2.232) ( 44.256, -1.222, 2.354) ( 0.01, 2.10, 5.48)
181: bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01)
181: angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01)
181: strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00)
181: torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06)
181: oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85)
181: vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00)
181: electro ( -0.312, 0.403, -0.093) ( -0.312, 0.403, -0.093) ( 0.00, 0.00, 0.00)
181: 19 ( 68.488, 18.064, -0.270) ( 68.513, 18.028, -0.566) ( 0.04, 0.20, 8.00)
181: bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01)
181: angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00)
181: strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00)
181: torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03)
181: oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40)
181: vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00)
181: electro ( -0.746, -0.175, 0.203) ( -0.746, -0.175, 0.203) ( 0.00, 0.00, 0.00)
181: 20 (-65.552, 0.344, -2.838) (-65.559, 0.376, -2.670) ( 0.01, 1.10, 5.94)
181: bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02)
181: angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02)
181: strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00)
181: torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03)
181: oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41)
181: vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00)
181: electro ( 1.485, -0.911, 1.301) ( 1.485, -0.911, 1.301) ( 0.00, 0.00, 0.00)
181: 21 (-46.009, -33.491, 1.964) (-46.011, -33.467, 2.085) ( 0.00, 0.07, 6.12)
181: bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02)
181: angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01)
181: strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01)
181: torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00)
181: oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29)
181: vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00)
181: electro ( -5.357, -0.507, 0.512) ( -5.357, -0.507, 0.512) ( 0.00, 0.00, 0.00)
181: 22 ( -3.034, 3.423, -0.273) ( -3.032, 3.427, -0.272) ( 0.09, 0.12, 0.01)
181: bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01)
181: angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01)
181: strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00)
181: torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00)
181: electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00)
181: 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06)
181: bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03)
182: 1 ( 0.032, -0.022, -0.017) ( 0.040, -0.014, -0.012) ( 0.03, 0.02, 0.01)
182: bond ( 4.193, -0.133, 4.673) ( 4.200, -0.126, 4.676) ( 0.15, 0.09, 0.07)
182: angle (-17.099, -3.471, -8.358) (-17.096, -3.469, -8.356) ( 0.01, 0.07, 0.03)
182: strbnd ( 4.695, 5.793, 5.057) ( 4.694, 5.792, 5.057) ( 0.02, 0.01, 0.01)
182: torsion ( -0.415, -0.232, 3.381) ( -0.415, -0.232, 3.381) ( 0.00, 0.00, 0.00)
182: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( -0.119, -2.488, -2.762) ( -0.119, -2.488, -2.762) ( 0.00, 0.00, 0.00)
182: electro ( 8.777, 0.508, -2.008) ( 8.777, 0.508, -2.008) ( 0.00, 0.00, 0.00)
182: 2 ( -0.013, 0.003, 0.000) ( -0.008, 0.006, 0.001) ( 0.01, 0.00, 0.00)
182: bond ( 1.103, -0.872, 0.032) ( 1.108, -0.869, 0.032) ( 0.43, 0.26, 0.00)
182: angle ( 5.971, 7.760, 4.115) ( 5.971, 7.760, 4.115) ( 0.00, 0.01, 0.02)
182: strbnd ( -1.798, 1.228, -0.204) ( -1.798, 1.228, -0.204) ( 0.00, 0.01, 0.00)
182: torsion ( -0.240, -0.377, -1.934) ( -0.240, -0.377, -1.934) ( 0.00, 0.00, 0.00)
182: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( -3.447, -0.778, -4.529) ( -3.447, -0.778, -4.529) ( 0.00, 0.00, 0.00)
182: electro ( -1.601, -6.958, 2.522) ( -1.601, -6.958, 2.522) ( 0.00, 0.00, 0.00)
182: 3 ( -0.004, 0.032, 0.024) ( -0.000, 0.037, 0.026) ( 0.00, 0.02, 0.00)
182: bond ( 2.117, 3.479, 0.356) ( 2.120, 3.484, 0.357) ( 0.15, 0.14, 0.04)
182: angle ( 5.205, 1.489, 6.637) ( 5.206, 1.489, 6.638) ( 0.02, 0.02, 0.01)
182: strbnd ( 0.649, -4.129, -1.875) ( 0.649, -4.130, -1.875) ( 0.00, 0.01, 0.01)
182: torsion ( -1.574, 1.955, -4.025) ( -1.574, 1.955, -4.025) ( 0.00, 0.00, 0.00)
182: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( -1.957, -2.115, -2.420) ( -1.957, -2.115, -2.420) ( 0.00, 0.00, 0.00)
182: electro ( -4.445, -0.646, 1.351) ( -4.445, -0.646, 1.351) ( 0.00, 0.00, 0.00)
182: 4 ( 0.013, 0.008, 0.009) ( 0.018, 0.014, 0.015) ( 0.01, 0.00, 0.01)
182: bond ( -4.350, -2.902, 1.332) ( -4.346, -2.898, 1.336) ( 0.09, 0.15, 0.33)
182: angle ( 2.535, 3.636, -0.898) ( 2.537, 3.638, -0.897) ( 0.07, 0.05, 0.15)
182: strbnd ( -0.741, -1.162, 0.765) ( -0.742, -1.163, 0.764) ( 0.06, 0.04, 0.04)
182: torsion ( 0.668, -0.672, 0.545) ( 0.668, -0.672, 0.545) ( 0.00, 0.00, 0.00)
182: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( 0.251, 0.436, -2.285) ( 0.251, 0.436, -2.285) ( 0.00, 0.00, 0.00)
182: electro ( 1.651, 0.673, 0.551) ( 1.651, 0.673, 0.551) ( 0.00, 0.00, 0.00)
182: 5 ( -0.017, -0.028, -0.024) ( -0.011, -0.023, -0.020) ( 0.01, 0.01, 0.01)
182: bond ( -5.276, 10.539, 0.735) ( -5.272, 10.543, 0.738) ( 0.08, 0.04, 0.23)
182: angle ( 5.214, -11.328, 4.079) ( 5.216, -11.326, 4.081) ( 0.04, 0.02, 0.05)
182: strbnd ( 0.208, 1.026, -1.791) ( 0.207, 1.025, -1.792) ( 0.01, 0.09, 0.06)
182: torsion ( 1.012, 1.023, -1.293) ( 1.012, 1.023, -1.293) ( 0.00, 0.00, 0.00)
182: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( -3.996, -2.526, -2.331) ( -3.996, -2.526, -2.331) ( 0.00, 0.00, 0.00)
182: electro ( 2.822, 1.238, 0.577) ( 2.822, 1.238, 0.577) ( 0.00, 0.00, 0.00)
182: 6 ( 0.047, 0.015, -0.035) ( 0.053, 0.020, -0.030) ( 0.03, 0.01, 0.02)
182: bond ( 3.643, -8.573, -2.156) ( 3.647, -8.569, -2.152) ( 0.12, 0.05, 0.18)
182: angle ( -3.553, 12.963, -7.820) ( -3.551, 12.965, -7.818) ( 0.05, 0.02, 0.03)
182: strbnd ( 3.941, -0.711, 4.570) ( 3.941, -0.712, 4.569) ( 0.01, 0.05, 0.02)
183: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02)
183: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00)
183: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00)
183: torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01)
183: oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42)
183: vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00)
183: electro ( 0.012, -0.260, 0.065) ( 0.012, -0.260, 0.065) ( 0.00, 0.00, 0.00)
183: 13 ( 2.460, -6.087, 1.095) ( 2.467, -6.080, 1.098) ( 0.27, 0.12, 0.31)
183: bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01)
183: angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00)
183: strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00)
183: torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02)
183: oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00)
183: vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00)
183: electro ( 0.099, 0.153, -0.002) ( 0.099, 0.153, -0.002) ( 0.00, 0.00, 0.00)
183: 14 ( -0.730, -2.358, 0.160) ( -0.723, -2.352, 0.165) ( 0.49, 0.28, 0.07)
183: bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02)
183: angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00)
183: strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00)
183: torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01)
183: oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00)
183: vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00)
183: electro ( -0.202, 0.073, -0.025) ( -0.202, 0.073, -0.025) ( 0.00, 0.00, 0.00)
183: 15 ( 2.261, -0.162, 0.226) ( 2.268, -0.156, 0.225) ( 0.30, 0.10, 0.02)
183: bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01)
183: angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00)
183: strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00)
183: torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01)
183: oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00)
183: vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00)
183: electro ( 0.256, -0.023, 0.038) ( 0.256, -0.023, 0.038) ( 0.00, 0.00, 0.00)
183: 16 ( 12.486, 1.008, 1.043) ( 12.490, 1.019, 1.066) ( 0.04, 1.05, 2.16)
183: bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03)
183: angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00)
183: strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00)
183: torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01)
183: oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13)
183: vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00)
183: electro ( -0.038, 0.307, -0.033) ( -0.038, 0.307, -0.033) ( 0.00, 0.00, 0.00)
183: 17 (-13.149, 41.872, -7.596) (-13.137, 41.873, -7.641) ( 0.08, 0.00, 0.59)
183: bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02)
183: angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00)
183: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00)
183: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02)
183: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03)
179: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00)
179: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00)
179: torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00)
179: oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06)
179: vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00)
179: electro ( -0.799, -0.659, -0.215) ( -0.799, -0.659, -0.215) ( 0.00, 0.00, 0.00)
179: 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05)
179: bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00)
179: angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02)
179: strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00)
179: torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10)
179: bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00)
179: angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01)
179: strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00)
179: torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00)
179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02)
179: bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11)
179: angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00)
179: strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00)
179: torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01)
179: bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00)
179: angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02)
179: strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00)
179: torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01)
179: bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00)
179: angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00)
179: strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00)
179: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00)
180: torsion ( -0.466, -2.160, 2.319) ( -0.466, -2.160, 2.319) ( 0.00, 0.00, 0.00)
180: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( -3.518, -1.505, 3.052) ( -3.518, -1.505, 3.052) ( 0.00, 0.00, 0.00)
180: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 7 ( 0.020, 0.062, -0.058) ( -0.071, 0.288, -0.172) ( 0.18, 1.40, 0.66)
180: bond ( 11.219, 18.634, 3.192) ( 11.222, 18.638, 3.196) ( 0.03, 0.02, 0.12)
180: angle ( -2.190, -11.744, 1.811) ( -2.188, -11.742, 1.813) ( 0.09, 0.02, 0.12)
180: strbnd ( -6.827, -7.330, -8.396) ( -6.828, -7.331, -8.397) ( 0.01, 0.01, 0.01)
180: torsion ( -2.070, 0.870, 0.194) ( -2.070, 0.870, 0.194) ( 0.00, 0.00, 0.00)
180: oop ( 1.043, -2.385, 1.346) ( 0.948, -2.164, 1.226) ( 9.15, 9.24, 8.89)
180: vdw ( -0.143, 1.896, 2.023) ( -0.143, 1.896, 2.023) ( 0.00, 0.00, 0.00)
180: electro ( -1.011, 0.120, -0.229) ( -1.011, 0.120, -0.229) ( 0.00, 0.00, 0.00)
180: 8 ( -0.037, -0.036, 0.030) ( -0.030, -0.029, 0.037) ( 0.03, 0.02, 0.02)
180: bond ( 31.436, -5.462, -8.582) ( 31.441, -5.456, -8.577) ( 0.02, 0.09, 0.06)
180: angle ( 24.318, 2.673, -13.460) ( 24.320, 2.675, -13.458) ( 0.01, 0.08, 0.02)
180: strbnd ( -3.349, 3.958, 4.185) ( -3.349, 3.958, 4.185) ( 0.01, 0.01, 0.01)
180: torsion ( 0.865, 0.668, -0.128) ( 0.865, 0.668, -0.128) ( 0.00, 0.00, 0.00)
180: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw (-15.296, -0.490, 6.181) (-15.295, -0.490, 6.182) ( 0.00, 0.00, 0.00)
180: electro (-38.012, -1.383, 11.833) (-38.012, -1.383, 11.833) ( 0.00, 0.01, 0.00)
180: 9 ( -0.084, 0.011, 0.103) ( 0.977, -2.037, 1.266) ( 8.96, 2.15, 12.00)
180: bond (-24.944, 7.709, 33.079) (-24.940, 7.712, 33.088) ( 0.01, 0.04, 0.03)
180: angle (-17.079, 0.187, 13.198) (-17.077, 0.188, 13.199) ( 0.01, 0.02, 0.01)
180: strbnd ( 11.466, -5.334, -19.281) ( 11.465, -5.335, -19.282) ( 0.01, 0.01, 0.01)
180: torsion ( 0.142, -0.694, -0.397) ( 0.142, -0.694, -0.396) ( 0.00, 0.00, 0.00)
180: oop ( -4.647, 9.685, -5.474) ( -3.590, 7.635, -4.320) (22.74, 21.18, 21.08)
180: vdw ( 6.485, -1.479, -2.117) ( 6.485, -1.479, -2.117) ( 0.00, 0.00, 0.00)
180: electro ( 28.493, -10.064, -18.905) ( 28.493, -10.064, -18.904) ( 0.00, 0.00, 0.00)
180: 10 ( 0.052, -0.027, -0.107) ( -0.475, 0.999, -0.671) ( 2.75, 2.73, 6.04)
180: bond ( 7.223, -4.901, -15.530) ( 7.224, -4.900, -15.524) ( 0.02, 0.01, 0.04)
180: angle ( -0.823, 0.087, -0.410) ( -0.822, 0.087, -0.410) ( 0.06, 0.00, 0.00)
180: strbnd ( -5.921, 2.262, 9.306) ( -5.920, 2.262, 9.306) ( 0.00, 0.00, 0.00)
180: torsion ( -0.293, 0.686, -0.353) ( -0.293, 0.686, -0.353) ( 0.00, 0.00, 0.00)
180: oop ( 1.878, -3.841, 2.086) ( 1.349, -2.816, 1.517) (28.20, 26.69, 27.32)
180: vdw ( 10.301, 3.828, 1.517) ( 10.301, 3.828, 1.517) ( 0.00, 0.00, 0.00)
180: electro (-12.313, 1.852, 3.276) (-12.313, 1.852, 3.276) ( 0.00, 0.00, 0.00)
180: 11 ( 0.001, -0.001, -0.007) ( -0.428, 0.808, -0.467) ( 0.06, 0.12, 0.34)
180: bond ( -5.364, -10.247, -12.843) ( -5.364, -10.244, -12.839) ( 0.01, 0.02, 0.03)
180: angle ( 17.615, 2.690, -9.506) ( 17.616, 2.690, -9.506) ( 0.00, 0.00, 0.00)
180: strbnd ( -0.975, 4.889, 8.707) ( -0.975, 4.889, 8.707) ( 0.01, 0.00, 0.00)
180: torsion ( 0.208, -0.464, 0.284) ( 0.208, -0.464, 0.284) ( 0.00, 0.00, 0.00)
180: oop ( 1.725, -3.462, 2.041) ( 1.294, -2.654, 1.578) (24.99, 23.32, 22.72)
180: vdw ( 20.549, 2.004, -4.094) ( 20.550, 2.004, -4.094) ( 0.00, 0.00, 0.00)
180: electro (-33.756, 4.588, 15.404) (-33.756, 4.588, 15.404) ( 0.00, 0.00, 0.00)
180: 12 ( -0.014, -0.020, -0.003) ( -0.011, -0.018, -0.003) ( 0.00, 0.00, 0.00)
181: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00)
181: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00)
181: torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00)
181: oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06)
181: vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00)
181: electro ( -0.799, -0.659, -0.215) ( -0.799, -0.659, -0.215) ( 0.00, 0.00, 0.00)
181: 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05)
181: bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00)
181: angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02)
181: strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00)
181: torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00)
181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10)
181: bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00)
181: angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01)
181: strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00)
181: torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02)
181: bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11)
181: angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00)
181: strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00)
181: torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01)
181: bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00)
181: angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02)
181: strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00)
181: torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01)
181: bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00)
181: angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00)
181: strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00)
181: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00)
182: torsion ( -0.466, -2.160, 2.319) ( -0.466, -2.160, 2.319) ( 0.00, 0.00, 0.00)
182: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( -3.518, -1.505, 3.052) ( -3.518, -1.505, 3.052) ( 0.00, 0.00, 0.00)
182: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 7 ( 0.020, 0.062, -0.058) ( -0.071, 0.288, -0.172) ( 0.18, 1.40, 0.66)
182: bond ( 11.219, 18.634, 3.192) ( 11.222, 18.638, 3.196) ( 0.03, 0.02, 0.12)
182: angle ( -2.190, -11.744, 1.811) ( -2.188, -11.742, 1.813) ( 0.09, 0.02, 0.12)
182: strbnd ( -6.827, -7.330, -8.396) ( -6.828, -7.331, -8.397) ( 0.01, 0.01, 0.01)
182: torsion ( -2.070, 0.870, 0.194) ( -2.070, 0.870, 0.194) ( 0.00, 0.00, 0.00)
182: oop ( 1.043, -2.385, 1.346) ( 0.948, -2.164, 1.226) ( 9.15, 9.24, 8.89)
182: vdw ( -0.143, 1.896, 2.023) ( -0.143, 1.896, 2.023) ( 0.00, 0.00, 0.00)
182: electro ( -1.011, 0.120, -0.229) ( -1.011, 0.120, -0.229) ( 0.00, 0.00, 0.00)
182: 8 ( -0.037, -0.036, 0.030) ( -0.030, -0.029, 0.037) ( 0.03, 0.02, 0.02)
182: bond ( 31.436, -5.462, -8.582) ( 31.441, -5.456, -8.577) ( 0.02, 0.09, 0.06)
182: angle ( 24.318, 2.673, -13.460) ( 24.320, 2.675, -13.458) ( 0.01, 0.08, 0.02)
182: strbnd ( -3.349, 3.958, 4.185) ( -3.349, 3.958, 4.185) ( 0.01, 0.01, 0.01)
182: torsion ( 0.865, 0.668, -0.128) ( 0.865, 0.668, -0.128) ( 0.00, 0.00, 0.00)
182: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw (-15.296, -0.490, 6.181) (-15.295, -0.490, 6.182) ( 0.00, 0.00, 0.00)
182: electro (-38.012, -1.383, 11.833) (-38.012, -1.383, 11.833) ( 0.00, 0.01, 0.00)
182: 9 ( -0.084, 0.011, 0.103) ( 0.977, -2.037, 1.266) ( 8.96, 2.15, 12.00)
182: bond (-24.944, 7.709, 33.079) (-24.940, 7.712, 33.088) ( 0.01, 0.04, 0.03)
182: angle (-17.079, 0.187, 13.198) (-17.077, 0.188, 13.199) ( 0.01, 0.02, 0.01)
182: strbnd ( 11.466, -5.334, -19.281) ( 11.465, -5.335, -19.282) ( 0.01, 0.01, 0.01)
182: torsion ( 0.142, -0.694, -0.397) ( 0.142, -0.694, -0.396) ( 0.00, 0.00, 0.00)
182: oop ( -4.647, 9.685, -5.474) ( -3.590, 7.635, -4.320) (22.74, 21.18, 21.08)
182: vdw ( 6.485, -1.479, -2.117) ( 6.485, -1.479, -2.117) ( 0.00, 0.00, 0.00)
182: electro ( 28.493, -10.064, -18.905) ( 28.493, -10.064, -18.904) ( 0.00, 0.00, 0.00)
182: 10 ( 0.052, -0.027, -0.107) ( -0.475, 0.999, -0.671) ( 2.75, 2.73, 6.04)
182: bond ( 7.223, -4.901, -15.530) ( 7.224, -4.900, -15.524) ( 0.02, 0.01, 0.04)
182: angle ( -0.823, 0.087, -0.410) ( -0.822, 0.087, -0.410) ( 0.06, 0.00, 0.00)
182: strbnd ( -5.921, 2.262, 9.306) ( -5.920, 2.262, 9.306) ( 0.00, 0.00, 0.00)
182: torsion ( -0.293, 0.686, -0.353) ( -0.293, 0.686, -0.353) ( 0.00, 0.00, 0.00)
182: oop ( 1.878, -3.841, 2.086) ( 1.349, -2.816, 1.517) (28.20, 26.69, 27.32)
182: vdw ( 10.301, 3.828, 1.517) ( 10.301, 3.828, 1.517) ( 0.00, 0.00, 0.00)
182: electro (-12.313, 1.852, 3.276) (-12.313, 1.852, 3.276) ( 0.00, 0.00, 0.00)
182: 11 ( 0.001, -0.001, -0.007) ( -0.428, 0.808, -0.467) ( 0.06, 0.12, 0.34)
182: bond ( -5.364, -10.247, -12.843) ( -5.364, -10.244, -12.839) ( 0.01, 0.02, 0.03)
182: angle ( 17.615, 2.690, -9.506) ( 17.616, 2.690, -9.506) ( 0.00, 0.00, 0.00)
182: strbnd ( -0.975, 4.889, 8.707) ( -0.975, 4.889, 8.707) ( 0.01, 0.00, 0.00)
182: torsion ( 0.208, -0.464, 0.284) ( 0.208, -0.464, 0.284) ( 0.00, 0.00, 0.00)
182: oop ( 1.725, -3.462, 2.041) ( 1.294, -2.654, 1.578) (24.99, 23.32, 22.72)
182: vdw ( 20.549, 2.004, -4.094) ( 20.550, 2.004, -4.094) ( 0.00, 0.00, 0.00)
182: electro (-33.756, 4.588, 15.404) (-33.756, 4.588, 15.404) ( 0.00, 0.00, 0.00)
182: 12 ( -0.014, -0.020, -0.003) ( -0.011, -0.018, -0.003) ( 0.00, 0.00, 0.00)
183: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00)
183: electro ( -0.100, -0.286, -0.023) ( -0.100, -0.286, -0.023) ( 0.00, 0.00, 0.00)
183: 18 ( 44.495, -1.551, 2.301) ( 44.490, -1.525, 2.423) ( 0.01, 1.69, 5.31)
183: bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01)
183: angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01)
183: strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00)
183: torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06)
183: oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85)
183: vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00)
183: electro ( -0.078, 0.101, -0.023) ( -0.078, 0.101, -0.023) ( 0.00, 0.00, 0.00)
183: 19 ( 69.047, 18.195, -0.422) ( 69.073, 18.159, -0.719) ( 0.04, 0.20, 12.52)
183: bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01)
183: angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00)
183: strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00)
183: torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03)
183: oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40)
183: vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00)
183: electro ( -0.186, -0.044, 0.051) ( -0.186, -0.044, 0.051) ( 0.00, 0.00, 0.00)
183: 20 (-66.666, 1.027, -3.814) (-66.673, 1.059, -3.645) ( 0.01, 3.11, 4.42)
183: bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02)
183: angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02)
183: strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00)
183: torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03)
183: oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41)
183: vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00)
183: electro ( 0.371, -0.228, 0.325) ( 0.371, -0.228, 0.325) ( 0.00, 0.00, 0.00)
183: 21 (-41.992, -33.111, 1.581) (-41.994, -33.087, 1.701) ( 0.00, 0.07, 7.60)
183: bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02)
183: angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01)
183: strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01)
183: torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00)
183: oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29)
183: vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00)
183: electro ( -1.339, -0.127, 0.128) ( -1.339, -0.127, 0.128) ( 0.00, 0.00, 0.00)
183: 22 (-10.516, 3.652, -0.202) (-10.513, 3.656, -0.202) ( 0.02, 0.11, 0.01)
183: bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01)
183: angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01)
183: strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00)
183: torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00)
183: electro ( 2.494, -0.076, -0.023) ( 2.494, -0.076, -0.023) ( 0.00, 0.00, 0.00)
183: 23 ( 1.691, 0.137, 0.101) ( 1.691, 0.137, 0.111) ( 0.01, 0.00, 0.10)
183: bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03)
179: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02)
179: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01)
179: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00)
179: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00)
179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03)
179: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16)
179: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01)
179: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00)
179: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01)
179: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09)
179: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01)
179: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00)
179: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00)
179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01)
179: bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00)
179: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02)
179: strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00)
179: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02)
179: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20)
179: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00)
179: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00)
179: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02)
179: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16)
179: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01)
179: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00)
180: bond ( -2.108, -1.364, 0.667) ( -2.104, -1.362, 0.667) ( 0.15, 0.09, 0.02)
180: angle ( 1.431, -3.486, -2.605) ( 1.431, -3.486, -2.605) ( 0.00, 0.01, 0.01)
180: strbnd ( -0.286, -0.078, 0.143) ( -0.286, -0.077, 0.143) ( 0.00, 0.00, 0.00)
180: torsion ( 1.600, -1.233, 2.529) ( 1.600, -1.233, 2.529) ( 0.00, 0.00, 0.00)
180: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( -0.031, -0.022, -0.112) ( -0.031, -0.022, -0.112) ( 0.00, 0.00, 0.00)
180: electro ( -0.620, 6.163, -0.625) ( -0.620, 6.163, -0.625) ( 0.00, 0.00, 0.00)
180: 13 ( -0.027, 0.011, -0.004) ( -0.024, 0.012, -0.004) ( 0.01, 0.00, 0.00)
180: bond ( 0.777, -0.529, 0.119) ( 0.779, -0.528, 0.119) ( 0.18, 0.06, 0.00)
180: angle ( -0.885, -1.096, 0.925) ( -0.884, -1.096, 0.926) ( 0.01, 0.03, 0.04)
180: strbnd ( -1.504, 0.684, -0.090) ( -1.504, 0.684, -0.090) ( 0.00, 0.00, 0.00)
180: torsion ( -0.038, -0.109, -0.234) ( -0.038, -0.109, -0.234) ( 0.00, 0.00, 0.00)
180: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 1.623, 1.061, -0.724) ( 1.623, 1.061, -0.724) ( 0.00, 0.00, 0.00)
180: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 14 ( -0.007, -0.027, -0.010) ( -0.006, -0.024, -0.009) ( 0.00, 0.01, 0.00)
180: bond ( 0.115, 1.126, 0.629) ( 0.115, 1.129, 0.630) ( 0.00, 0.23, 0.05)
180: angle ( -0.934, -0.881, 1.748) ( -0.934, -0.881, 1.748) ( 0.05, 0.01, 0.02)
180: strbnd ( -0.363, -1.245, -0.504) ( -0.363, -1.245, -0.504) ( 0.00, 0.00, 0.00)
180: torsion ( -0.233, 0.175, -0.272) ( -0.233, 0.175, -0.272) ( 0.00, 0.00, 0.00)
180: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 1.409, 0.798, -1.611) ( 1.409, 0.798, -1.611) ( 0.00, 0.00, 0.00)
180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 15 ( -0.001, -0.003, -0.008) ( -0.000, -0.002, -0.004) ( 0.00, 0.00, 0.00)
180: bond ( -0.078, 0.087, -0.487) ( -0.077, 0.087, -0.484) ( 0.00, 0.00, 0.16)
180: angle ( -0.356, -1.049, -0.131) ( -0.355, -1.048, -0.131) ( 0.02, 0.04, 0.00)
180: strbnd ( -0.107, -0.325, 1.008) ( -0.107, -0.325, 1.008) ( 0.00, 0.00, 0.00)
180: torsion ( -0.227, 0.446, 0.116) ( -0.227, 0.446, 0.116) ( 0.00, 0.00, 0.00)
180: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 0.767, 0.838, -0.514) ( 0.767, 0.839, -0.514) ( 0.00, 0.00, 0.00)
180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 16 ( -0.007, 0.000, 0.002) ( -0.004, 0.001, 0.003) ( 0.00, 0.00, 0.00)
180: bond ( 0.169, -0.061, 0.004) ( 0.172, -0.060, 0.004) ( 0.05, 0.00, 0.00)
180: angle ( 1.751, 5.151, 2.051) ( 1.751, 5.151, 2.052) ( 0.00, 0.01, 0.03)
180: strbnd ( -0.007, 0.573, -0.048) ( -0.007, 0.573, -0.048) ( 0.00, 0.00, 0.00)
180: torsion ( -0.110, -0.369, -0.744) ( -0.110, -0.369, -0.744) ( 0.00, 0.00, 0.00)
180: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( -1.811, -5.293, -1.262) ( -1.811, -5.293, -1.262) ( 0.00, 0.00, 0.01)
180: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 17 ( -0.003, -0.013, 0.004) ( -0.001, -0.011, 0.005) ( 0.00, 0.00, 0.00)
180: bond ( 1.206, 1.529, -0.696) ( 1.207, 1.530, -0.695) ( 0.10, 0.12, 0.03)
180: angle ( -0.729, -0.235, -1.783) ( -0.729, -0.235, -1.782) ( 0.02, 0.01, 0.03)
180: strbnd ( -0.850, -0.116, 0.251) ( -0.850, -0.116, 0.251) ( 0.00, 0.00, 0.00)
180: torsion ( 0.296, 0.197, 0.948) ( 0.296, 0.197, 0.948) ( 0.00, 0.00, 0.00)
180: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
214: ......./usr/lib/python3.11/subprocess.py:1008: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used
214: self.stdin = io.open(p2cwrite, 'wb', bufsize)
214: /usr/lib/python3.11/subprocess.py:1014: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used
214: self.stdout = io.open(c2pread, 'rb', bufsize)
214: /usr/lib/python3.11/subprocess.py:1019: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used
214: self.stderr = io.open(errread, 'rb', bufsize)
214: ......
214: ----------------------------------------------------------------------
214: Ran 13 tests in 47.563s
214:
214: OK
214:
207/229 Test #214: pytest_babel ..................... Passed 48.64 sec
test 215
Start 215: pytest_sym
215: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_sym.cmake"
215: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
215: Test timeout computed to be: 1500
215: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu
181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03)
181: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02)
181: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01)
181: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00)
181: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03)
181: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16)
181: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01)
181: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00)
181: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00)
181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01)
181: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09)
181: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01)
181: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00)
181: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01)
181: bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00)
181: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02)
181: strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00)
181: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02)
181: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20)
181: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00)
181: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00)
181: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02)
181: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16)
181: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01)
181: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00)
182: bond ( -2.108, -1.364, 0.667) ( -2.104, -1.362, 0.667) ( 0.15, 0.09, 0.02)
182: angle ( 1.431, -3.486, -2.605) ( 1.431, -3.486, -2.605) ( 0.00, 0.01, 0.01)
182: strbnd ( -0.286, -0.078, 0.143) ( -0.286, -0.077, 0.143) ( 0.00, 0.00, 0.00)
182: torsion ( 1.600, -1.233, 2.529) ( 1.600, -1.233, 2.529) ( 0.00, 0.00, 0.00)
182: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( -0.031, -0.022, -0.112) ( -0.031, -0.022, -0.112) ( 0.00, 0.00, 0.00)
182: electro ( -0.620, 6.163, -0.625) ( -0.620, 6.163, -0.625) ( 0.00, 0.00, 0.00)
182: 13 ( -0.027, 0.011, -0.004) ( -0.024, 0.012, -0.004) ( 0.01, 0.00, 0.00)
182: bond ( 0.777, -0.529, 0.119) ( 0.779, -0.528, 0.119) ( 0.18, 0.06, 0.00)
182: angle ( -0.885, -1.096, 0.925) ( -0.884, -1.096, 0.926) ( 0.01, 0.03, 0.04)
182: strbnd ( -1.504, 0.684, -0.090) ( -1.504, 0.684, -0.090) ( 0.00, 0.00, 0.00)
182: torsion ( -0.038, -0.109, -0.234) ( -0.038, -0.109, -0.234) ( 0.00, 0.00, 0.00)
182: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( 1.623, 1.061, -0.724) ( 1.623, 1.061, -0.724) ( 0.00, 0.00, 0.00)
182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 14 ( -0.007, -0.027, -0.010) ( -0.006, -0.024, -0.009) ( 0.00, 0.01, 0.00)
182: bond ( 0.115, 1.126, 0.629) ( 0.115, 1.129, 0.630) ( 0.00, 0.23, 0.05)
182: angle ( -0.934, -0.881, 1.748) ( -0.934, -0.881, 1.748) ( 0.05, 0.01, 0.02)
182: strbnd ( -0.363, -1.245, -0.504) ( -0.363, -1.245, -0.504) ( 0.00, 0.00, 0.00)
182: torsion ( -0.233, 0.175, -0.272) ( -0.233, 0.175, -0.272) ( 0.00, 0.00, 0.00)
182: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( 1.409, 0.798, -1.611) ( 1.409, 0.798, -1.611) ( 0.00, 0.00, 0.00)
182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 15 ( -0.001, -0.003, -0.008) ( -0.000, -0.002, -0.004) ( 0.00, 0.00, 0.00)
182: bond ( -0.078, 0.087, -0.487) ( -0.077, 0.087, -0.484) ( 0.00, 0.00, 0.16)
182: angle ( -0.356, -1.049, -0.131) ( -0.355, -1.048, -0.131) ( 0.02, 0.04, 0.00)
182: strbnd ( -0.107, -0.325, 1.008) ( -0.107, -0.325, 1.008) ( 0.00, 0.00, 0.00)
182: torsion ( -0.227, 0.446, 0.116) ( -0.227, 0.446, 0.116) ( 0.00, 0.00, 0.00)
182: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( 0.767, 0.838, -0.514) ( 0.767, 0.839, -0.514) ( 0.00, 0.00, 0.00)
182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 16 ( -0.007, 0.000, 0.002) ( -0.004, 0.001, 0.003) ( 0.00, 0.00, 0.00)
182: bond ( 0.169, -0.061, 0.004) ( 0.172, -0.060, 0.004) ( 0.05, 0.00, 0.00)
182: angle ( 1.751, 5.151, 2.051) ( 1.751, 5.151, 2.052) ( 0.00, 0.01, 0.03)
182: strbnd ( -0.007, 0.573, -0.048) ( -0.007, 0.573, -0.048) ( 0.00, 0.00, 0.00)
182: torsion ( -0.110, -0.369, -0.744) ( -0.110, -0.369, -0.744) ( 0.00, 0.00, 0.00)
182: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( -1.811, -5.293, -1.262) ( -1.811, -5.293, -1.262) ( 0.00, 0.00, 0.01)
182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 17 ( -0.003, -0.013, 0.004) ( -0.001, -0.011, 0.005) ( 0.00, 0.00, 0.00)
182: bond ( 1.206, 1.529, -0.696) ( 1.207, 1.530, -0.695) ( 0.10, 0.12, 0.03)
182: angle ( -0.729, -0.235, -1.783) ( -0.729, -0.235, -1.782) ( 0.02, 0.01, 0.03)
182: strbnd ( -0.850, -0.116, 0.251) ( -0.850, -0.116, 0.251) ( 0.00, 0.00, 0.00)
182: torsion ( 0.296, 0.197, 0.948) ( 0.296, 0.197, 0.948) ( 0.00, 0.00, 0.00)
182: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00)
183: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00)
183: torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00)
183: oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06)
183: vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00)
183: electro ( -0.200, -0.165, -0.054) ( -0.200, -0.165, -0.054) ( 0.00, 0.00, 0.00)
183: 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05)
183: bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00)
183: angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02)
183: strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00)
183: torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00)
183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10)
183: bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00)
183: angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01)
183: strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00)
183: torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02)
183: bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11)
183: angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00)
183: strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00)
183: torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01)
183: bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00)
183: angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02)
183: strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00)
183: torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00)
183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01)
183: bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00)
183: angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00)
183: strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00)
183: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00)
179: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04)
179: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00)
179: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00)
179: strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00)
179: torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00)
179: oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00)
179: vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00)
179: electro ( 0.674, 0.126, 0.022) ( 0.674, 0.126, 0.022) ( 0.00, 0.00, 0.00)
179: 36 ( -1.808, 0.308, -0.348) ( -1.805, 0.309, -0.348) ( 0.20, 0.02, 0.00)
179: bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01)
179: angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00)
179: strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00)
179: torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00)
179: vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00)
179: electro ( 0.777, -0.150, 0.089) ( 0.777, -0.150, 0.089) ( 0.00, 0.00, 0.00)
179: 37 ( -1.444, 1.619, -0.423) ( -1.443, 1.622, -0.422) ( 0.07, 0.20, 0.08)
179: bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01)
179: angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00)
179: strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00)
179: torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00)
179: oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00)
179: vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00)
179: electro ( -0.014, -0.594, 0.068) ( -0.014, -0.594, 0.068) ( 0.00, 0.00, 0.00)
179: 38 ( 0.288, 1.218, -0.020) ( 0.290, 1.221, -0.017) ( 0.05, 0.25, 0.01)
179: bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00)
179: angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00)
179: strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00)
179: torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01)
179: oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00)
179: vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00)
179: electro ( -1.298, 1.817, -0.456) ( -1.298, 1.817, -0.456) ( 0.00, 0.00, 0.00)
179: 39 ( 4.199, -12.580, 1.746) ( 4.207, -12.584, 1.687) ( 0.18, 0.03, 3.36)
179: bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01)
179: angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00)
179: strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00)
179: torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02)
179: oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50)
179: vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00)
179: electro ( -6.258, 3.484, -0.293) ( -6.258, 3.484, -0.293) ( 0.00, 0.00, 0.00)
179: ok 2 # gradients
179: ok 3 # energy
179: ----------------------------------------------------------------------------------------
179:
179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr
179:
179:
179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
179: ----------------------------------------------------------------------------------------
180: vdw ( 0.074, -1.387, 1.283) ( 0.074, -1.387, 1.284) ( 0.00, 0.00, 0.00)
180: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 18 ( -0.002, -0.011, 0.015) ( -0.001, -0.009, 0.017) ( 0.00, 0.00, 0.00)
180: bond ( -0.434, -2.155, 1.394) ( -0.434, -2.153, 1.395) ( 0.00, 0.11, 0.07)
180: angle ( 1.665, -1.741, -2.169) ( 1.666, -1.741, -2.169) ( 0.03, 0.01, 0.02)
180: strbnd ( 0.479, 0.577, -0.839) ( 0.479, 0.577, -0.839) ( 0.00, 0.00, 0.00)
180: torsion ( 0.578, -0.321, -0.316) ( 0.578, -0.321, -0.316) ( 0.00, 0.00, 0.00)
180: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( -2.290, 3.630, 1.944) ( -2.290, 3.630, 1.945) ( 0.00, 0.00, 0.01)
180: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 19 ( -0.048, -0.003, 0.010) ( -0.045, -0.002, 0.010) ( 0.02, 0.00, 0.00)
180: bond ( 3.011, -0.074, -0.795) ( 3.014, -0.074, -0.795) ( 0.10, 0.00, 0.02)
180: angle ( 0.861, 0.161, 3.246) ( 0.861, 0.162, 3.247) ( 0.00, 0.01, 0.02)
180: strbnd ( -1.180, -0.479, 0.265) ( -1.180, -0.479, 0.265) ( 0.00, 0.00, 0.00)
180: torsion ( -0.346, 0.357, -1.346) ( -0.346, 0.357, -1.346) ( 0.00, 0.00, 0.00)
180: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( -2.394, 0.033, -1.359) ( -2.394, 0.033, -1.359) ( 0.00, 0.00, 0.00)
180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 20 ( -0.003, -0.042, 0.032) ( -0.002, -0.039, 0.034) ( 0.00, 0.01, 0.00)
180: bond ( -0.042, 1.240, -0.654) ( -0.042, 1.243, -0.653) ( 0.00, 0.21, 0.05)
180: angle ( -0.781, -1.615, -3.020) ( -0.780, -1.614, -3.020) ( 0.04, 0.01, 0.02)
180: strbnd ( -0.130, 0.941, 1.010) ( -0.130, 0.941, 1.010) ( 0.00, 0.00, 0.00)
180: torsion ( 0.609, 0.345, 0.616) ( 0.609, 0.345, 0.616) ( 0.00, 0.00, 0.00)
180: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 0.342, -0.953, 2.080) ( 0.342, -0.953, 2.080) ( 0.00, 0.00, 0.00)
180: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 21 ( 0.012, 0.012, -0.003) ( 0.014, 0.013, -0.002) ( 0.00, 0.00, 0.00)
180: bond (-16.919, -7.195, -8.595) (-16.917, -7.195, -8.594) ( 0.02, 0.01, 0.01)
180: angle ( -8.625, 3.959, 13.661) ( -8.625, 3.959, 13.662) ( 0.00, 0.01, 0.00)
180: strbnd ( 0.614, -0.231, -0.297) ( 0.614, -0.231, -0.297) ( 0.00, 0.00, 0.00)
180: torsion ( -0.035, -0.717, 0.668) ( -0.035, -0.717, 0.668) ( 0.00, 0.00, 0.00)
180: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( -6.207, 2.647, 6.206) ( -6.207, 2.647, 6.206) ( 0.00, 0.00, 0.00)
180: electro ( 31.183, 1.549, -11.648) ( 31.183, 1.549, -11.648) ( 0.00, 0.01, 0.00)
180: 22 ( 0.006, 0.001, -0.013) ( 0.008, 0.003, -0.011) ( 0.00, 0.00, 0.00)
180: bond ( -4.934, -3.520, 6.017) ( -4.932, -3.519, 6.019) ( 0.03, 0.02, 0.04)
180: angle ( -3.213, 0.593, -2.286) ( -3.213, 0.593, -2.286) ( 0.01, 0.03, 0.01)
180: strbnd ( 1.267, -0.292, -1.268) ( 1.267, -0.292, -1.268) ( 0.00, 0.00, 0.00)
180: torsion ( -0.847, 0.124, -0.622) ( -0.847, 0.124, -0.622) ( 0.00, 0.00, 0.00)
180: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( -0.353, 0.460, 0.417) ( -0.353, 0.460, 0.417) ( 0.00, 0.00, 0.00)
180: electro ( 8.086, 2.636, -2.271) ( 8.086, 2.636, -2.271) ( 0.00, 0.00, 0.00)
180: 23 ( 0.007, 0.003, -0.009) ( 0.008, 0.006, -0.008) ( 0.00, 0.00, 0.00)
180: bond ( -1.822, 3.586, -1.944) ( -1.821, 3.589, -1.943) ( 0.04, 0.08, 0.04)
181: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00)
181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04)
181: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00)
181: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00)
181: strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00)
181: torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00)
181: oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00)
181: vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00)
181: electro ( 0.674, 0.126, 0.022) ( 0.674, 0.126, 0.022) ( 0.00, 0.00, 0.00)
181: 36 ( -1.808, 0.308, -0.348) ( -1.805, 0.309, -0.348) ( 0.20, 0.02, 0.00)
181: bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01)
181: angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00)
181: strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00)
181: torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00)
181: vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00)
181: electro ( 0.777, -0.150, 0.089) ( 0.777, -0.150, 0.089) ( 0.00, 0.00, 0.00)
181: 37 ( -1.444, 1.619, -0.423) ( -1.443, 1.622, -0.422) ( 0.07, 0.20, 0.08)
181: bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01)
181: angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00)
181: strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00)
181: torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00)
181: oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00)
181: vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00)
181: electro ( -0.014, -0.594, 0.068) ( -0.014, -0.594, 0.068) ( 0.00, 0.00, 0.00)
181: 38 ( 0.288, 1.218, -0.020) ( 0.290, 1.221, -0.017) ( 0.05, 0.25, 0.01)
181: bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00)
181: angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00)
181: strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00)
181: torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01)
181: oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00)
181: vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00)
181: electro ( -1.298, 1.817, -0.456) ( -1.298, 1.817, -0.456) ( 0.00, 0.00, 0.00)
181: 39 ( 4.199, -12.580, 1.746) ( 4.207, -12.584, 1.687) ( 0.18, 0.03, 3.36)
181: bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01)
181: angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00)
181: strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00)
181: torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02)
181: oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50)
181: vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00)
181: electro ( -6.258, 3.484, -0.293) ( -6.258, 3.484, -0.293) ( 0.00, 0.00, 0.00)
181: ok 2 # gradients
181: ok 3 # energy
181: ----------------------------------------------------------------------------------------
181:
181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr
181:
181:
181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
181: ----------------------------------------------------------------------------------------
180: angle (-10.320, -4.719, 0.955) (-10.319, -4.719, 0.956) ( 0.01, 0.00, 0.04)
180: strbnd ( 0.722, -0.493, -0.668) ( 0.722, -0.493, -0.668) ( 0.00, 0.00, 0.00)
180: torsion ( 0.917, 0.500, 0.064) ( 0.917, 0.500, 0.064) ( 0.00, 0.00, 0.00)
180: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( -0.240, 1.405, 1.413) ( -0.240, 1.405, 1.413) ( 0.00, 0.00, 0.00)
180: electro ( 10.749, -0.275, 0.171) ( 10.749, -0.275, 0.171) ( 0.00, 0.00, 0.00)
180: ok 4 # gradients
180: ok 5 # energy
180: ----------------------------------------------------------------------------------------
180:
180: VALIDATE GRADIENTS : fiybiy.xyz
180:
180:
180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
180: ----------------------------------------------------------------------------------------
182: vdw ( 0.074, -1.387, 1.283) ( 0.074, -1.387, 1.284) ( 0.00, 0.00, 0.00)
182: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 18 ( -0.002, -0.011, 0.015) ( -0.001, -0.009, 0.017) ( 0.00, 0.00, 0.00)
182: bond ( -0.434, -2.155, 1.394) ( -0.434, -2.153, 1.395) ( 0.00, 0.11, 0.07)
182: angle ( 1.665, -1.741, -2.169) ( 1.666, -1.741, -2.169) ( 0.03, 0.01, 0.02)
182: strbnd ( 0.479, 0.577, -0.839) ( 0.479, 0.577, -0.839) ( 0.00, 0.00, 0.00)
182: torsion ( 0.578, -0.321, -0.316) ( 0.578, -0.321, -0.316) ( 0.00, 0.00, 0.00)
182: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( -2.290, 3.630, 1.944) ( -2.290, 3.630, 1.945) ( 0.00, 0.00, 0.01)
182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 19 ( -0.048, -0.003, 0.010) ( -0.045, -0.002, 0.010) ( 0.02, 0.00, 0.00)
182: bond ( 3.011, -0.074, -0.795) ( 3.014, -0.074, -0.795) ( 0.10, 0.00, 0.02)
182: angle ( 0.861, 0.161, 3.246) ( 0.861, 0.162, 3.247) ( 0.00, 0.01, 0.02)
182: strbnd ( -1.180, -0.479, 0.265) ( -1.180, -0.479, 0.265) ( 0.00, 0.00, 0.00)
182: torsion ( -0.346, 0.357, -1.346) ( -0.346, 0.357, -1.346) ( 0.00, 0.00, 0.00)
182: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( -2.394, 0.033, -1.359) ( -2.394, 0.033, -1.359) ( 0.00, 0.00, 0.00)
182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 20 ( -0.003, -0.042, 0.032) ( -0.002, -0.039, 0.034) ( 0.00, 0.01, 0.00)
182: bond ( -0.042, 1.240, -0.654) ( -0.042, 1.243, -0.653) ( 0.00, 0.21, 0.05)
182: angle ( -0.781, -1.615, -3.020) ( -0.780, -1.614, -3.020) ( 0.04, 0.01, 0.02)
182: strbnd ( -0.130, 0.941, 1.010) ( -0.130, 0.941, 1.010) ( 0.00, 0.00, 0.00)
182: torsion ( 0.609, 0.345, 0.616) ( 0.609, 0.345, 0.616) ( 0.00, 0.00, 0.00)
182: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( 0.342, -0.953, 2.080) ( 0.342, -0.953, 2.080) ( 0.00, 0.00, 0.00)
182: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 21 ( 0.012, 0.012, -0.003) ( 0.014, 0.013, -0.002) ( 0.00, 0.00, 0.00)
182: bond (-16.919, -7.195, -8.595) (-16.917, -7.195, -8.594) ( 0.02, 0.01, 0.01)
182: angle ( -8.625, 3.959, 13.661) ( -8.625, 3.959, 13.662) ( 0.00, 0.01, 0.00)
182: strbnd ( 0.614, -0.231, -0.297) ( 0.614, -0.231, -0.297) ( 0.00, 0.00, 0.00)
182: torsion ( -0.035, -0.717, 0.668) ( -0.035, -0.717, 0.668) ( 0.00, 0.00, 0.00)
182: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( -6.207, 2.647, 6.206) ( -6.207, 2.647, 6.206) ( 0.00, 0.00, 0.00)
182: electro ( 31.183, 1.549, -11.648) ( 31.183, 1.549, -11.648) ( 0.00, 0.01, 0.00)
182: 22 ( 0.006, 0.001, -0.013) ( 0.008, 0.003, -0.011) ( 0.00, 0.00, 0.00)
182: bond ( -4.934, -3.520, 6.017) ( -4.932, -3.519, 6.019) ( 0.03, 0.02, 0.04)
182: angle ( -3.213, 0.593, -2.286) ( -3.213, 0.593, -2.286) ( 0.01, 0.03, 0.01)
182: strbnd ( 1.267, -0.292, -1.268) ( 1.267, -0.292, -1.268) ( 0.00, 0.00, 0.00)
182: torsion ( -0.847, 0.124, -0.622) ( -0.847, 0.124, -0.622) ( 0.00, 0.00, 0.00)
182: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( -0.353, 0.460, 0.417) ( -0.353, 0.460, 0.417) ( 0.00, 0.00, 0.00)
182: electro ( 8.086, 2.636, -2.271) ( 8.086, 2.636, -2.271) ( 0.00, 0.00, 0.00)
182: 23 ( 0.007, 0.003, -0.009) ( 0.008, 0.006, -0.008) ( 0.00, 0.00, 0.00)
182: bond ( -1.822, 3.586, -1.944) ( -1.821, 3.589, -1.943) ( 0.04, 0.08, 0.04)
183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03)
183: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02)
183: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01)
183: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00)
183: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03)
183: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16)
183: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01)
183: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00)
183: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00)
183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01)
183: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09)
183: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01)
183: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00)
183: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00)
183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01)
183: bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00)
183: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02)
183: strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00)
183: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00)
183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02)
183: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20)
183: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00)
183: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00)
183: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02)
183: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16)
183: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01)
183: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00)
182: angle (-10.320, -4.719, 0.955) (-10.319, -4.719, 0.956) ( 0.01, 0.00, 0.04)
182: strbnd ( 0.722, -0.493, -0.668) ( 0.722, -0.493, -0.668) ( 0.00, 0.00, 0.00)
182: torsion ( 0.917, 0.500, 0.064) ( 0.917, 0.500, 0.064) ( 0.00, 0.00, 0.00)
182: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( -0.240, 1.405, 1.413) ( -0.240, 1.405, 1.413) ( 0.00, 0.00, 0.00)
182: electro ( 10.749, -0.275, 0.171) ( 10.749, -0.275, 0.171) ( 0.00, 0.00, 0.00)
182: ok 4 # gradients
182: ok 5 # energy
182: ----------------------------------------------------------------------------------------
182:
182: VALIDATE GRADIENTS : fiybiy.xyz
182:
182:
182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
182: ----------------------------------------------------------------------------------------
179: 1 ( 0.018, -0.341, -0.002) ( 0.027, -0.334, -0.000) ( 0.02, 0.23, 0.00)
179: bond ( 5.237, 0.172, 1.390) ( 5.245, 0.178, 1.391) ( 0.15, 0.09, 0.04)
179: angle ( -3.469, 1.277, -0.875) ( -3.468, 1.279, -0.875) ( 0.03, 0.14, 0.01)
179: strbnd ( 1.478, 0.534, 0.407) ( 1.477, 0.533, 0.407) ( 0.04, 0.03, 0.00)
179: torsion ( -0.001, -0.000, 0.002) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -0.604, -0.435, -0.173) ( -0.604, -0.435, -0.173) ( 0.00, 0.00, 0.00)
179: electro ( -2.623, -1.889, -0.753) ( -2.623, -1.889, -0.753) ( 0.00, 0.00, 0.00)
179: 2 ( -0.035, 0.614, -0.000) ( -0.026, 0.621, 0.002) ( 0.03, 0.42, 0.00)
179: bond ( -4.097, 4.193, -0.946) ( -4.089, 4.199, -0.946) ( 0.20, 0.13, 0.06)
179: angle ( 6.070, -3.235, 1.494) ( 6.071, -3.233, 1.494) ( 0.02, 0.06, 0.02)
179: strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00)
179: torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00)
179: vdw ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 3 ( 0.063, 0.140, 0.024) ( 0.065, 0.142, 0.025) ( 0.01, 0.04, 0.00)
179: bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00)
179: angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00)
179: strbnd ( -0.382, -0.759, -0.125) ( -0.382, -0.759, -0.125) ( 0.00, 0.00, 0.00)
179: torsion ( -0.001, -0.000, 0.003) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -0.717, -0.020, -0.190) ( -0.717, -0.020, -0.190) ( 0.00, 0.00, 0.00)
179: electro ( -1.101, 0.024, -0.290) ( -1.101, 0.024, -0.290) ( 0.00, 0.00, 0.00)
179: 4 ( -0.062, 0.129, -0.016) ( -0.061, 0.132, -0.016) ( 0.01, 0.04, 0.00)
179: bond ( 1.259, -2.407, 0.256) ( 1.260, -2.404, 0.256) ( 0.06, 0.12, 0.00)
179: angle ( 2.423, 1.342, 0.683) ( 2.423, 1.343, 0.683) ( 0.02, 0.01, 0.00)
179: strbnd ( -0.083, 0.405, -0.009) ( -0.083, 0.405, -0.009) ( 0.00, 0.00, 0.00)
179: torsion ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -2.868, -0.122, -0.761) ( -2.868, -0.122, -0.761) ( 0.00, 0.00, 0.00)
179: electro ( -0.793, 0.911, -0.180) ( -0.793, 0.911, -0.180) ( 0.00, 0.00, 0.00)
179: 5 ( 0.040, -0.110, 0.006) ( 0.041, -0.107, 0.006) ( 0.01, 0.03, 0.00)
179: bond ( -0.396, 0.799, -0.079) ( -0.395, 0.802, -0.079) ( 0.03, 0.24, 0.00)
179: angle ( -2.535, -1.318, -0.711) ( -2.535, -1.318, -0.711) ( 0.02, 0.01, 0.00)
179: strbnd ( 0.514, -0.809, 0.110) ( 0.514, -0.809, 0.110) ( 0.00, 0.00, 0.00)
179: torsion ( 0.000, 0.000, -0.002) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 0.567, -0.187, 0.144) ( 0.567, -0.187, 0.144) ( 0.00, 0.00, 0.00)
179: electro ( 1.889, 1.405, 0.544) ( 1.889, 1.405, 0.544) ( 0.00, 0.00, 0.00)
179: 6 ( 0.390, -0.270, 0.111) ( 0.397, -0.259, 0.113) ( 0.24, 0.29, 0.02)
179: bond ( -3.396, -4.839, -1.050) ( -3.390, -4.829, -1.049) ( 0.15, 0.21, 0.05)
179: angle ( -3.250, 2.439, -0.769) ( -3.249, 2.440, -0.768) ( 0.03, 0.02, 0.06)
179: strbnd ( 0.484, 0.974, 0.159) ( 0.484, 0.974, 0.159) ( 0.00, 0.00, 0.00)
181: 1 ( 0.018, -0.341, -0.002) ( 0.027, -0.334, -0.000) ( 0.02, 0.23, 0.00)
181: bond ( 5.237, 0.172, 1.390) ( 5.245, 0.178, 1.391) ( 0.15, 0.09, 0.04)
181: angle ( -3.469, 1.277, -0.875) ( -3.468, 1.279, -0.875) ( 0.03, 0.14, 0.01)
181: strbnd ( 1.478, 0.534, 0.407) ( 1.477, 0.533, 0.407) ( 0.04, 0.03, 0.00)
181: torsion ( -0.001, -0.000, 0.002) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -0.604, -0.435, -0.173) ( -0.604, -0.435, -0.173) ( 0.00, 0.00, 0.00)
181: electro ( -2.623, -1.889, -0.753) ( -2.623, -1.889, -0.753) ( 0.00, 0.00, 0.00)
181: 2 ( -0.035, 0.614, -0.000) ( -0.026, 0.621, 0.002) ( 0.03, 0.42, 0.00)
181: bond ( -4.097, 4.193, -0.946) ( -4.089, 4.199, -0.946) ( 0.20, 0.13, 0.06)
181: angle ( 6.070, -3.235, 1.494) ( 6.071, -3.233, 1.494) ( 0.02, 0.06, 0.02)
181: strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00)
181: torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00)
181: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 3 ( 0.063, 0.140, 0.024) ( 0.065, 0.142, 0.025) ( 0.01, 0.04, 0.00)
181: bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00)
181: angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00)
181: strbnd ( -0.382, -0.759, -0.125) ( -0.382, -0.759, -0.125) ( 0.00, 0.00, 0.00)
181: torsion ( -0.001, -0.000, 0.003) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -0.717, -0.020, -0.190) ( -0.717, -0.020, -0.190) ( 0.00, 0.00, 0.00)
181: electro ( -1.101, 0.024, -0.290) ( -1.101, 0.024, -0.290) ( 0.00, 0.00, 0.00)
181: 4 ( -0.062, 0.129, -0.016) ( -0.061, 0.132, -0.016) ( 0.01, 0.04, 0.00)
181: bond ( 1.259, -2.407, 0.256) ( 1.260, -2.404, 0.256) ( 0.06, 0.12, 0.00)
181: angle ( 2.423, 1.342, 0.683) ( 2.423, 1.343, 0.683) ( 0.02, 0.01, 0.00)
181: strbnd ( -0.083, 0.405, -0.009) ( -0.083, 0.405, -0.009) ( 0.00, 0.00, 0.00)
181: torsion ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -2.868, -0.122, -0.761) ( -2.868, -0.122, -0.761) ( 0.00, 0.00, 0.00)
181: electro ( -0.793, 0.911, -0.180) ( -0.793, 0.911, -0.180) ( 0.00, 0.00, 0.00)
181: 5 ( 0.040, -0.110, 0.006) ( 0.041, -0.107, 0.006) ( 0.01, 0.03, 0.00)
181: bond ( -0.396, 0.799, -0.079) ( -0.395, 0.802, -0.079) ( 0.03, 0.24, 0.00)
181: angle ( -2.535, -1.318, -0.711) ( -2.535, -1.318, -0.711) ( 0.02, 0.01, 0.00)
181: strbnd ( 0.514, -0.809, 0.110) ( 0.514, -0.809, 0.110) ( 0.00, 0.00, 0.00)
181: torsion ( 0.000, 0.000, -0.002) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 0.567, -0.187, 0.144) ( 0.567, -0.187, 0.144) ( 0.00, 0.00, 0.00)
181: electro ( 1.889, 1.405, 0.544) ( 1.889, 1.405, 0.544) ( 0.00, 0.00, 0.00)
181: 6 ( 0.390, -0.270, 0.111) ( 0.397, -0.259, 0.113) ( 0.24, 0.29, 0.02)
181: bond ( -3.396, -4.839, -1.050) ( -3.390, -4.829, -1.049) ( 0.15, 0.21, 0.05)
181: angle ( -3.250, 2.439, -0.769) ( -3.249, 2.440, -0.768) ( 0.03, 0.02, 0.06)
181: strbnd ( 0.484, 0.974, 0.159) ( 0.484, 0.974, 0.159) ( 0.00, 0.00, 0.00)
180: 1 ( -0.037, 0.000, -0.051) ( -0.039, 0.006, -0.047) ( 0.01, 0.00, 0.02)
180: bond ( 7.810, -1.840, 7.980) ( 7.815, -1.832, 7.984) ( 0.05, 0.48, 0.05)
180: angle ( -4.687, -2.600, -7.659) ( -4.685, -2.598, -7.656) ( 0.05, 0.09, 0.03)
180: strbnd ( 1.520, -7.648, 19.637) ( 1.519, -7.649, 19.636) ( 0.05, 0.01, 0.00)
180: torsion ( 0.281, -0.182, -0.226) ( 0.281, -0.182, -0.226) ( 0.00, 0.00, 0.00)
180: oop ( 0.047, 0.028, 0.008) ( 0.040, 0.024, 0.006) ( 0.04, 0.01, 0.00)
180: vdw ( -0.861, -7.381, 0.991) ( -0.861, -7.381, 0.991) ( 0.00, 0.00, 0.01)
180: electro ( -4.147, 19.624, -20.782) ( -4.147, 19.624, -20.782) ( 0.00, 0.00, 0.00)
180: 2 ( 0.015, -0.021, -0.013) ( 0.016, -0.015, -0.011) ( 0.00, 0.01, 0.00)
180: bond ( 0.188, -1.235, -0.576) ( 0.188, -1.229, -0.574) ( 0.00, 0.51, 0.08)
180: angle ( 2.833, -2.246, 5.734) ( 2.833, -2.246, 5.734) ( 0.02, 0.01, 0.01)
180: strbnd ( 0.058, -0.206, 0.531) ( 0.058, -0.206, 0.531) ( 0.00, 0.00, 0.00)
180: torsion ( -0.582, -0.145, 0.120) ( -0.582, -0.145, 0.120) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( -2.490, -0.763, -6.600) ( -2.490, -0.763, -6.600) ( 0.00, 0.00, 0.00)
180: electro ( 0.009, 4.575, 0.778) ( 0.009, 4.575, 0.778) ( 0.00, 0.00, 0.00)
180: 3 ( -0.083, 0.019, -0.119) ( -0.123, 0.094, -0.069) ( 0.34, 0.14, 0.60)
180: bond ( -1.055, 0.134, -1.295) ( -1.051, 0.134, -1.289) ( 0.35, 0.00, 0.43)
180: angle ( -0.395, -0.549, 0.265) ( -0.395, -0.548, 0.265) ( 0.02, 0.03, 0.01)
180: strbnd ( -4.612, 1.446, -7.083) ( -4.612, 1.446, -7.083) ( 0.00, 0.00, 0.00)
180: torsion ( -0.187, 0.312, 0.185) ( -0.187, 0.312, 0.185) ( 0.00, 0.00, 0.00)
180: oop ( 0.225, -0.371, -0.222) ( 0.180, -0.296, -0.178) ( 1.01, 2.75, 0.99)
180: vdw ( -0.123, 0.138, -0.190) ( -0.123, 0.138, -0.190) ( 0.00, 0.00, 0.00)
180: electro ( 6.064, -1.092, 8.221) ( 6.064, -1.092, 8.221) ( 0.00, 0.00, 0.00)
180: 4 ( -0.072, -0.017, -0.030) ( -0.094, 0.028, -0.000) ( 0.16, 0.08, 0.09)
180: bond ( -0.836, -8.517, 13.382) ( -0.832, -8.516, 13.384) ( 0.33, 0.01, 0.02)
180: angle ( 7.130, 8.296, -11.537) ( 7.131, 8.297, -11.535) ( 0.00, 0.01, 0.01)
180: strbnd ( -2.982, -0.215, -2.921) ( -2.982, -0.215, -2.921) ( 0.00, 0.00, 0.01)
180: torsion ( 0.423, 0.846, -0.211) ( 0.423, 0.846, -0.211) ( 0.00, 0.01, 0.00)
180: oop ( 0.186, -0.302, -0.180) ( 0.159, -0.259, -0.154) ( 0.49, 1.29, 0.46)
180: vdw ( -2.535, 5.528, -3.997) ( -2.535, 5.528, -3.997) ( 0.00, 0.00, 0.00)
180: electro ( -1.458, -5.655, 5.433) ( -1.458, -5.655, 5.433) ( 0.00, 0.00, 0.00)
180: 5 ( 0.010, 0.036, -0.046) ( -0.018, 0.093, -0.011) ( 0.03, 0.20, 0.16)
180: bond ( -5.684, 0.935, 3.018) ( -5.681, 0.938, 3.021) ( 0.04, 0.31, 0.10)
180: angle ( 19.037, 0.921, 3.045) ( 19.039, 0.921, 3.046) ( 0.01, 0.05, 0.03)
180: strbnd ( -4.528, 0.738, 3.763) ( -4.528, 0.738, 3.763) ( 0.01, 0.01, 0.00)
180: torsion ( 0.060, 0.659, 0.624) ( 0.060, 0.659, 0.624) ( 0.00, 0.00, 0.00)
180: oop ( 0.189, -0.311, -0.184) ( 0.157, -0.258, -0.153) ( 0.60, 1.64, 0.57)
180: vdw (-16.349, -10.170, -11.577) (-16.349, -10.170, -11.576) ( 0.00, 0.00, 0.00)
180: electro ( 7.284, 7.264, 1.264) ( 7.284, 7.264, 1.264) ( 0.00, 0.00, 0.00)
180: 6 ( -0.067, 0.088, 0.083) ( -0.052, 0.101, 0.090) ( 0.10, 0.11, 0.06)
180: bond ( -0.701, -2.222, 11.603) ( -0.699, -2.218, 11.607) ( 0.11, 0.18, 0.03)
180: angle ( -0.364, -2.925, 13.817) ( -0.363, -2.923, 13.819) ( 0.02, 0.05, 0.01)
180: strbnd ( 0.639, 2.955, -12.934) ( 0.639, 2.955, -12.935) ( 0.00, 0.00, 0.00)
179: torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00)
179: electro ( 3.577, 0.972, 0.975) ( 3.577, 0.972, 0.975) ( 0.00, 0.00, 0.00)
179: 7 ( -0.447, -0.202, -0.130) ( -0.443, -0.195, -0.129) ( 0.18, 0.16, 0.01)
179: bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00)
179: angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00)
179: strbnd ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00)
179: electro ( -0.949, -1.423, -0.296) ( -0.949, -1.423, -0.296) ( 0.00, 0.00, 0.00)
179: ok 4 # gradients
179: ok 5 # energy
179: ----------------------------------------------------------------------------------------
179:
179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr
179:
179:
179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
179: ----------------------------------------------------------------------------------------
181: torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00)
181: electro ( 3.577, 0.972, 0.975) ( 3.577, 0.972, 0.975) ( 0.00, 0.00, 0.00)
181: 7 ( -0.447, -0.202, -0.130) ( -0.443, -0.195, -0.129) ( 0.18, 0.16, 0.01)
181: bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00)
181: angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00)
181: strbnd ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00)
181: electro ( -0.949, -1.423, -0.296) ( -0.949, -1.423, -0.296) ( 0.00, 0.00, 0.00)
181: ok 4 # gradients
181: ok 5 # energy
181: ----------------------------------------------------------------------------------------
181:
181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr
181:
181:
181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
181: ----------------------------------------------------------------------------------------
183: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 35 ( 1.245, -1.321, 0.243) ( 1.246, -1.318, 0.245) ( 0.14, 0.22, 0.04)
183: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00)
183: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00)
183: strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00)
183: torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00)
183: oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00)
183: vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00)
183: electro ( 0.168, 0.031, 0.005) ( 0.168, 0.031, 0.005) ( 0.00, 0.00, 0.00)
183: 36 ( -2.391, 0.421, -0.415) ( -2.388, 0.421, -0.415) ( 0.15, 0.03, 0.01)
183: bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01)
183: angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00)
183: strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00)
183: torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00)
183: vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00)
183: electro ( 0.194, -0.038, 0.022) ( 0.194, -0.038, 0.022) ( 0.00, 0.00, 0.00)
183: 37 ( -1.434, 2.065, -0.475) ( -1.433, 2.068, -0.473) ( 0.07, 0.16, 0.09)
183: bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01)
183: angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00)
183: strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00)
183: torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00)
183: oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00)
183: vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00)
183: electro ( -0.004, -0.149, 0.017) ( -0.004, -0.149, 0.017) ( 0.00, 0.00, 0.00)
183: 38 ( 1.261, -0.145, 0.322) ( 1.263, -0.142, 0.326) ( 0.13, 0.04, 0.10)
183: bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00)
183: angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00)
183: strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00)
183: torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01)
183: oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00)
183: vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00)
183: electro ( -0.324, 0.454, -0.114) ( -0.324, 0.454, -0.114) ( 0.00, 0.00, 0.00)
183: 39 ( 8.893, -15.193, 1.966) ( 8.900, -15.196, 1.907) ( 0.09, 0.02, 2.99)
183: bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01)
183: angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00)
183: strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00)
183: torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02)
183: oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50)
183: vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00)
183: electro ( -1.565, 0.871, -0.073) ( -1.565, 0.871, -0.073) ( 0.00, 0.00, 0.00)
183: ok 2 # gradients
183: ok 3 # energy
183: ----------------------------------------------------------------------------------------
183:
183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr
183:
183:
183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
183: ----------------------------------------------------------------------------------------
182: 1 ( -0.037, 0.000, -0.051) ( -0.039, 0.006, -0.047) ( 0.01, 0.00, 0.02)
182: bond ( 7.810, -1.840, 7.980) ( 7.815, -1.832, 7.984) ( 0.05, 0.48, 0.05)
182: angle ( -4.687, -2.600, -7.659) ( -4.685, -2.598, -7.656) ( 0.05, 0.09, 0.03)
182: strbnd ( 1.520, -7.648, 19.637) ( 1.519, -7.649, 19.636) ( 0.05, 0.01, 0.00)
182: torsion ( 0.281, -0.182, -0.226) ( 0.281, -0.182, -0.226) ( 0.00, 0.00, 0.00)
182: oop ( 0.047, 0.028, 0.008) ( 0.040, 0.024, 0.006) ( 0.04, 0.01, 0.00)
182: vdw ( -0.861, -7.381, 0.991) ( -0.861, -7.381, 0.991) ( 0.00, 0.00, 0.01)
182: electro ( -4.147, 19.624, -20.782) ( -4.147, 19.624, -20.782) ( 0.00, 0.00, 0.00)
182: 2 ( 0.015, -0.021, -0.013) ( 0.016, -0.015, -0.011) ( 0.00, 0.01, 0.00)
182: bond ( 0.188, -1.235, -0.576) ( 0.188, -1.229, -0.574) ( 0.00, 0.51, 0.08)
182: angle ( 2.833, -2.246, 5.734) ( 2.833, -2.246, 5.734) ( 0.02, 0.01, 0.01)
182: strbnd ( 0.058, -0.206, 0.531) ( 0.058, -0.206, 0.531) ( 0.00, 0.00, 0.00)
182: torsion ( -0.582, -0.145, 0.120) ( -0.582, -0.145, 0.120) ( 0.00, 0.00, 0.00)
182: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( -2.490, -0.763, -6.600) ( -2.490, -0.763, -6.600) ( 0.00, 0.00, 0.00)
182: electro ( 0.009, 4.575, 0.778) ( 0.009, 4.575, 0.778) ( 0.00, 0.00, 0.00)
182: 3 ( -0.083, 0.019, -0.119) ( -0.123, 0.094, -0.069) ( 0.34, 0.14, 0.60)
182: bond ( -1.055, 0.134, -1.295) ( -1.051, 0.134, -1.289) ( 0.35, 0.00, 0.43)
182: angle ( -0.395, -0.549, 0.265) ( -0.395, -0.548, 0.265) ( 0.02, 0.03, 0.01)
182: strbnd ( -4.612, 1.446, -7.083) ( -4.612, 1.446, -7.083) ( 0.00, 0.00, 0.00)
182: torsion ( -0.187, 0.312, 0.185) ( -0.187, 0.312, 0.185) ( 0.00, 0.00, 0.00)
182: oop ( 0.225, -0.371, -0.222) ( 0.180, -0.296, -0.178) ( 1.01, 2.75, 0.99)
182: vdw ( -0.123, 0.138, -0.190) ( -0.123, 0.138, -0.190) ( 0.00, 0.00, 0.00)
182: electro ( 6.064, -1.092, 8.221) ( 6.064, -1.092, 8.221) ( 0.00, 0.00, 0.00)
182: 4 ( -0.072, -0.017, -0.030) ( -0.094, 0.028, -0.000) ( 0.16, 0.08, 0.09)
182: bond ( -0.836, -8.517, 13.382) ( -0.832, -8.516, 13.384) ( 0.33, 0.01, 0.02)
182: angle ( 7.130, 8.296, -11.537) ( 7.131, 8.297, -11.535) ( 0.00, 0.01, 0.01)
182: strbnd ( -2.982, -0.215, -2.921) ( -2.982, -0.215, -2.921) ( 0.00, 0.00, 0.01)
182: torsion ( 0.423, 0.846, -0.211) ( 0.423, 0.846, -0.211) ( 0.00, 0.01, 0.00)
182: oop ( 0.186, -0.302, -0.180) ( 0.159, -0.259, -0.154) ( 0.49, 1.29, 0.46)
182: vdw ( -2.535, 5.528, -3.997) ( -2.535, 5.528, -3.997) ( 0.00, 0.00, 0.00)
182: electro ( -1.458, -5.655, 5.433) ( -1.458, -5.655, 5.433) ( 0.00, 0.00, 0.00)
182: 5 ( 0.010, 0.036, -0.046) ( -0.018, 0.093, -0.011) ( 0.03, 0.20, 0.16)
182: bond ( -5.684, 0.935, 3.018) ( -5.681, 0.938, 3.021) ( 0.04, 0.31, 0.10)
182: angle ( 19.037, 0.921, 3.045) ( 19.039, 0.921, 3.046) ( 0.01, 0.05, 0.03)
182: strbnd ( -4.528, 0.738, 3.763) ( -4.528, 0.738, 3.763) ( 0.01, 0.01, 0.00)
182: torsion ( 0.060, 0.659, 0.624) ( 0.060, 0.659, 0.624) ( 0.00, 0.00, 0.00)
182: oop ( 0.189, -0.311, -0.184) ( 0.157, -0.258, -0.153) ( 0.60, 1.64, 0.57)
182: vdw (-16.349, -10.170, -11.577) (-16.349, -10.170, -11.576) ( 0.00, 0.00, 0.00)
182: electro ( 7.284, 7.264, 1.264) ( 7.284, 7.264, 1.264) ( 0.00, 0.00, 0.00)
182: 6 ( -0.067, 0.088, 0.083) ( -0.052, 0.101, 0.090) ( 0.10, 0.11, 0.06)
182: bond ( -0.701, -2.222, 11.603) ( -0.699, -2.218, 11.607) ( 0.11, 0.18, 0.03)
182: angle ( -0.364, -2.925, 13.817) ( -0.363, -2.923, 13.819) ( 0.02, 0.05, 0.01)
182: strbnd ( 0.639, 2.955, -12.934) ( 0.639, 2.955, -12.935) ( 0.00, 0.00, 0.00)
180: torsion ( 2.329, 1.562, 0.380) ( 2.330, 1.562, 0.380) ( 0.03, 0.02, 0.00)
180: oop ( -0.074, -0.043, -0.014) ( -0.062, -0.036, -0.012) ( 0.09, 0.03, 0.00)
180: vdw ( -1.895, 0.720, -12.746) ( -1.895, 0.720, -12.746) ( 0.00, 0.00, 0.00)
180: electro ( -0.002, 0.041, -0.023) ( -0.002, 0.041, -0.023) ( 0.00, 0.00, 0.00)
180: 7 ( 0.013, -0.054, 0.044) ( 0.021, -0.046, 0.052) ( 0.01, 0.04, 0.03)
180: bond ( -7.170, 10.526, 6.570) ( -7.169, 10.530, 6.576) ( 0.02, 0.04, 0.08)
180: angle ( 2.588, -3.055, -4.852) ( 2.588, -3.053, -4.850) ( 0.02, 0.04, 0.03)
180: strbnd ( -1.496, 3.392, -2.547) ( -1.496, 3.392, -2.547) ( 0.00, 0.00, 0.01)
180: torsion ( -1.418, -0.816, -0.200) ( -1.417, -0.816, -0.200) ( 0.07, 0.03, 0.00)
180: oop ( -0.027, -0.014, -0.002) ( -0.022, -0.012, -0.002) ( 0.01, 0.00, 0.00)
180: vdw ( 6.692, -9.975, -2.511) ( 6.692, -9.975, -2.511) ( 0.00, 0.00, 0.01)
180: electro ( 0.844, -0.112, 3.586) ( 0.844, -0.112, 3.586) ( 0.00, 0.00, 0.00)
180: 8 ( -0.029, 0.068, -0.054) ( -0.019, 0.078, -0.046) ( 0.03, 0.07, 0.04)
180: bond ( -5.733, 10.916, -5.111) ( -5.731, 10.920, -5.106) ( 0.03, 0.04, 0.10)
180: angle ( -0.069, 0.148, -0.147) ( -0.069, 0.149, -0.145) ( 0.00, 0.02, 0.02)
180: strbnd ( 0.254, -0.317, -0.321) ( 0.254, -0.317, -0.321) ( 0.00, 0.00, 0.01)
180: torsion ( -0.506, -0.295, -0.082) ( -0.505, -0.294, -0.082) ( 0.05, 0.01, 0.00)
180: oop ( -0.039, -0.023, -0.006) ( -0.033, -0.019, -0.005) ( 0.03, 0.01, 0.00)
180: vdw ( 5.846, -11.080, 5.290) ( 5.846, -11.080, 5.290) ( 0.00, 0.00, 0.00)
180: electro ( 0.218, 0.720, 0.323) ( 0.218, 0.720, 0.323) ( 0.00, 0.00, 0.00)
180: 9 ( -0.014, 0.016, -0.063) ( 0.004, 0.030, -0.053) ( 0.02, 0.02, 0.06)
180: bond ( 0.583, 2.170, -13.287) ( 0.585, 2.174, -13.282) ( 0.09, 0.18, 0.04)
180: angle ( 0.007, -0.113, 0.340) ( 0.007, -0.112, 0.341) ( 0.00, 0.01, 0.06)
180: strbnd ( 0.032, -0.099, 0.170) ( 0.032, -0.099, 0.170) ( 0.00, 0.00, 0.00)
180: torsion ( -0.193, -0.115, -0.023) ( -0.192, -0.114, -0.023) ( 0.02, 0.00, 0.00)
180: oop ( -0.086, -0.051, -0.013) ( -0.072, -0.043, -0.011) ( 0.13, 0.04, 0.00)
180: vdw ( -0.816, -2.222, 14.046) ( -0.816, -2.222, 14.046) ( 0.00, 0.00, 0.00)
180: electro ( 0.459, 0.446, -1.294) ( 0.459, 0.446, -1.294) ( 0.00, 0.00, 0.00)
180: 10 ( 0.012, -0.026, 0.043) ( 0.023, -0.017, 0.051) ( 0.01, 0.03, 0.03)
180: bond ( 6.512, -8.973, -7.628) ( 6.514, -8.969, -7.623) ( 0.03, 0.05, 0.07)
180: angle ( 0.058, -0.079, -0.055) ( 0.058, -0.078, -0.054) ( 0.00, 0.01, 0.01)
180: strbnd ( -0.185, 0.392, -0.179) ( -0.185, 0.392, -0.179) ( 0.00, 0.00, 0.00)
180: torsion ( -0.572, -0.345, -0.095) ( -0.571, -0.345, -0.095) ( 0.05, 0.01, 0.00)
180: oop ( -0.040, -0.024, -0.007) ( -0.032, -0.020, -0.005) ( 0.03, 0.01, 0.00)
180: vdw ( -6.571, 9.136, 7.766) ( -6.571, 9.136, 7.766) ( 0.00, 0.00, 0.00)
180: electro ( 0.809, -0.133, 0.241) ( 0.809, -0.133, 0.241) ( 0.00, 0.00, 0.00)
180: 11 ( 0.067, -0.113, -0.076) ( 0.083, -0.099, -0.068) ( 0.11, 0.16, 0.06)
180: bond ( 6.849, -12.437, 4.398) ( 6.851, -12.433, 4.404) ( 0.02, 0.03, 0.12)
180: angle ( -2.678, 5.816, -4.951) ( -2.677, 5.818, -4.949) ( 0.02, 0.02, 0.03)
180: strbnd ( 2.697, -3.157, -4.284) ( 2.697, -3.158, -4.284) ( 0.00, 0.00, 0.00)
180: torsion ( -1.703, -1.064, -0.247) ( -1.702, -1.063, -0.247) ( 0.06, 0.03, 0.00)
180: oop ( -0.078, -0.050, -0.010) ( -0.065, -0.042, -0.009) ( 0.10, 0.04, 0.00)
180: vdw ( -5.728, 10.270, 1.476) ( -5.728, 10.270, 1.476) ( 0.00, 0.00, 0.01)
180: electro ( 0.708, 0.510, 3.541) ( 0.708, 0.510, 3.542) ( 0.00, 0.00, 0.00)
180: 12 ( 0.104, -0.040, 0.163) ( 0.215, -0.206, 0.071) ( 1.16, 0.66, 1.49)
179: 1 ( -0.124, 0.344, -0.637) ( -0.119, 0.347, -0.633) ( 0.06, 0.09, 0.26)
179: bond ( 4.786, 0.643, -1.120) ( 4.790, 0.648, -1.116) ( 0.08, 0.30, 0.40)
179: angle ( -4.248, -1.205, 2.065) ( -4.246, -1.204, 2.067) ( 0.04, 0.13, 0.09)
179: strbnd ( 1.309, 0.175, -0.296) ( 1.308, 0.175, -0.297) ( 0.05, 0.01, 0.02)
179: torsion ( 0.038, -0.180, 0.270) ( 0.038, -0.180, 0.270) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, 0.019, 0.011) ( -0.000, 0.016, 0.009) ( 0.00, 0.01, 0.00)
179: vdw ( -0.992, 0.534, -0.937) ( -0.992, 0.534, -0.937) ( 0.00, 0.00, 0.00)
179: electro ( -1.018, 0.358, -0.630) ( -1.018, 0.358, -0.630) ( 0.00, 0.00, 0.00)
179: 2 ( 0.112, -0.042, 0.049) ( 0.120, -0.042, 0.054) ( 0.08, 0.00, 0.03)
179: bond ( -6.313, 3.829, -6.633) ( -6.307, 3.832, -6.625) ( 0.09, 0.07, 0.12)
179: angle ( 14.795, 1.490, -2.461) ( 14.798, 1.491, -2.460) ( 0.02, 0.05, 0.06)
179: strbnd ( -8.362, -5.365, 9.214) ( -8.362, -5.366, 9.212) ( 0.01, 0.01, 0.02)
179: torsion ( -0.008, -0.021, -0.086) ( -0.008, -0.021, -0.086) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.026, 0.015) ( 0.000, 0.022, 0.012) ( 0.00, 0.01, 0.00)
179: vdw ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 3 ( -0.084, -0.011, 0.022) ( -0.082, -0.014, 0.025) ( 0.02, 0.00, 0.01)
179: bond ( -1.795, -1.762, 3.022) ( -1.793, -1.760, 3.028) ( 0.11, 0.11, 0.18)
179: angle ( -8.883, 2.272, -3.938) ( -8.882, 2.272, -3.938) ( 0.01, 0.00, 0.00)
179: strbnd ( 5.080, 5.487, -9.440) ( 5.080, 5.487, -9.440) ( 0.00, 0.00, 0.00)
179: torsion ( 0.000, -0.052, -0.030) ( 0.000, -0.052, -0.030) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, 0.025, 0.014) ( -0.000, 0.020, 0.012) ( 0.00, 0.01, 0.00)
179: vdw ( 2.113, 0.148, -0.250) ( 2.113, 0.148, -0.250) ( 0.00, 0.00, 0.00)
179: electro ( 3.400, -6.130, 10.644) ( 3.400, -6.130, 10.644) ( 0.00, 0.00, 0.00)
179: 4 ( -0.053, -0.027, 0.018) ( -0.044, 0.028, 0.054) ( 0.05, 0.15, 0.06)
179: bond ( 1.797, -0.285, 0.335) ( 1.804, -0.284, 0.341) ( 0.39, 0.05, 0.18)
179: angle ( -6.314, 1.453, -2.828) ( -6.313, 1.453, -2.827) ( 0.03, 0.02, 0.04)
179: strbnd ( 0.607, -1.012, 1.791) ( 0.607, -1.012, 1.791) ( 0.01, 0.01, 0.02)
179: torsion ( 0.002, 0.484, 0.279) ( 0.002, 0.484, 0.279) ( 0.00, 0.02, 0.00)
179: oop ( 0.001, -0.313, -0.179) ( 0.001, -0.260, -0.148) ( 0.00, 1.66, 0.54)
179: vdw ( 3.855, -0.353, 0.619) ( 3.855, -0.353, 0.619) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 5 ( 0.018, 0.028, -0.035) ( 0.020, 0.006, -0.045) ( 0.00, 0.06, 0.03)
179: bond ( -2.157, -2.229, 3.948) ( -2.156, -2.228, 3.951) ( 0.04, 0.04, 0.08)
179: angle ( -0.484, 0.182, -0.161) ( -0.483, 0.182, -0.161) ( 0.03, 0.00, 0.00)
179: strbnd ( 0.577, 0.505, -0.902) ( 0.577, 0.505, -0.902) ( 0.00, 0.00, 0.00)
179: torsion ( -0.003, -0.213, -0.121) ( -0.003, -0.213, -0.121) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.125, 0.071) ( 0.000, 0.102, 0.058) ( 0.00, 0.29, 0.09)
179: vdw ( 1.088, -0.556, 0.972) ( 1.088, -0.556, 0.972) ( 0.00, 0.00, 0.00)
179: electro ( 0.996, 2.213, -3.840) ( 0.996, 2.213, -3.840) ( 0.00, 0.00, 0.00)
179: 6 ( 0.021, 0.003, -0.007) ( 0.026, -0.014, -0.016) ( 0.01, 0.01, 0.01)
179: bond ( 3.250, 0.122, -0.167) ( 3.255, 0.122, -0.167) ( 0.15, 0.00, 0.00)
179: angle ( 0.458, -3.605, 6.307) ( 0.458, -3.605, 6.308) ( 0.00, 0.00, 0.01)
179: strbnd ( -0.266, -0.042, 0.065) ( -0.266, -0.042, 0.065) ( 0.00, 0.00, 0.00)
181: 1 ( -0.272, 0.975, -1.711) ( -0.266, 0.978, -1.706) ( 0.14, 0.26, 0.24)
181: bond ( 4.786, 0.643, -1.120) ( 4.790, 0.648, -1.116) ( 0.08, 0.30, 0.40)
181: angle ( -4.248, -1.205, 2.065) ( -4.246, -1.204, 2.067) ( 0.04, 0.13, 0.09)
181: strbnd ( 1.309, 0.175, -0.296) ( 1.308, 0.175, -0.297) ( 0.05, 0.01, 0.02)
181: torsion ( -0.109, 0.451, -0.803) ( -0.109, 0.451, -0.803) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, 0.019, 0.011) ( -0.000, 0.016, 0.009) ( 0.00, 0.01, 0.00)
181: vdw ( -0.992, 0.534, -0.937) ( -0.992, 0.534, -0.937) ( 0.00, 0.00, 0.00)
181: electro ( -1.018, 0.358, -0.630) ( -1.018, 0.358, -0.630) ( 0.00, 0.00, 0.00)
181: 2 ( 0.141, -0.327, 0.169) ( 0.149, -0.299, 0.191) ( 0.11, 0.92, 0.37)
181: bond ( -6.313, 3.829, -6.633) ( -6.307, 3.832, -6.625) ( 0.09, 0.07, 0.12)
181: angle ( 14.795, 1.490, -2.461) ( 14.798, 1.491, -2.460) ( 0.02, 0.05, 0.06)
181: strbnd ( -8.362, -5.365, 9.214) ( -8.362, -5.366, 9.212) ( 0.01, 0.01, 0.02)
181: torsion ( 0.021, -0.143, 0.129) ( 0.021, -0.143, 0.129) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.137, -0.079) ( -0.000, -0.113, -0.065) ( 0.00, 0.34, 0.11)
181: vdw ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 3 ( -0.084, -0.016, 0.020) ( -0.082, -0.019, 0.022) ( 0.02, 0.00, 0.01)
181: bond ( -1.795, -1.762, 3.022) ( -1.793, -1.760, 3.028) ( 0.11, 0.11, 0.18)
181: angle ( -8.883, 2.272, -3.938) ( -8.882, 2.272, -3.938) ( 0.01, 0.00, 0.00)
181: strbnd ( 5.080, 5.487, -9.440) ( 5.080, 5.487, -9.440) ( 0.00, 0.00, 0.00)
181: torsion ( 0.000, -0.057, -0.033) ( 0.000, -0.056, -0.033) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, 0.025, 0.014) ( -0.000, 0.020, 0.012) ( 0.00, 0.01, 0.00)
181: vdw ( 2.113, 0.148, -0.250) ( 2.113, 0.148, -0.250) ( 0.00, 0.00, 0.00)
181: electro ( 3.400, -6.130, 10.644) ( 3.400, -6.130, 10.644) ( 0.00, 0.00, 0.00)
181: 4 ( -0.054, 0.575, 0.361) ( -0.045, 0.530, 0.340) ( 0.05, 2.57, 0.74)
181: bond ( 1.797, -0.285, 0.335) ( 1.804, -0.284, 0.341) ( 0.39, 0.05, 0.18)
181: angle ( -6.314, 1.453, -2.828) ( -6.313, 1.453, -2.827) ( 0.03, 0.02, 0.04)
181: strbnd ( 0.607, -1.012, 1.791) ( 0.607, -1.012, 1.791) ( 0.01, 0.01, 0.02)
181: torsion ( 0.002, 0.488, 0.281) ( 0.002, 0.488, 0.281) ( 0.00, 0.02, 0.00)
181: oop ( -0.000, 0.284, 0.162) ( -0.000, 0.237, 0.135) ( 0.00, 1.33, 0.44)
181: vdw ( 3.855, -0.353, 0.619) ( 3.855, -0.353, 0.619) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 5 ( 0.018, -0.203, -0.165) ( 0.019, -0.184, -0.152) ( 0.00, 0.39, 0.22)
181: bond ( -2.157, -2.229, 3.948) ( -2.156, -2.228, 3.951) ( 0.04, 0.04, 0.08)
181: angle ( -0.484, 0.182, -0.161) ( -0.483, 0.182, -0.161) ( 0.03, 0.00, 0.00)
181: strbnd ( 0.577, 0.505, -0.902) ( 0.577, 0.505, -0.902) ( 0.00, 0.00, 0.00)
181: torsion ( -0.003, -0.219, -0.125) ( -0.003, -0.219, -0.125) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.099, -0.056) ( -0.000, -0.081, -0.046) ( 0.00, 0.18, 0.06)
181: vdw ( 1.088, -0.556, 0.972) ( 1.088, -0.556, 0.972) ( 0.00, 0.00, 0.00)
181: electro ( 0.996, 2.213, -3.840) ( 0.996, 2.213, -3.840) ( 0.00, 0.00, 0.00)
181: 6 ( 0.023, -0.205, -0.126) ( 0.027, -0.191, -0.117) ( 0.01, 0.28, 0.10)
181: bond ( 3.250, 0.122, -0.167) ( 3.255, 0.122, -0.167) ( 0.15, 0.00, 0.00)
181: angle ( 0.458, -3.605, 6.307) ( 0.458, -3.605, 6.308) ( 0.00, 0.00, 0.01)
181: strbnd ( -0.266, -0.042, 0.065) ( -0.266, -0.042, 0.065) ( 0.00, 0.00, 0.00)
183: 1 ( 1.985, 1.075, 0.562) ( 1.994, 1.082, 0.564) ( 0.43, 0.62, 0.10)
183: bond ( 5.237, 0.172, 1.390) ( 5.245, 0.178, 1.391) ( 0.15, 0.09, 0.04)
183: angle ( -3.469, 1.277, -0.875) ( -3.468, 1.279, -0.875) ( 0.03, 0.14, 0.01)
183: strbnd ( 1.478, 0.534, 0.407) ( 1.477, 0.533, 0.407) ( 0.04, 0.03, 0.00)
183: torsion ( -0.001, -0.000, 0.002) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -0.604, -0.435, -0.173) ( -0.604, -0.435, -0.173) ( 0.00, 0.00, 0.00)
183: electro ( -0.656, -0.472, -0.188) ( -0.656, -0.472, -0.188) ( 0.00, 0.00, 0.00)
183: 2 ( -0.035, 0.614, -0.000) ( -0.026, 0.621, 0.002) ( 0.03, 0.42, 0.00)
183: bond ( -4.097, 4.193, -0.946) ( -4.089, 4.199, -0.946) ( 0.20, 0.13, 0.06)
183: angle ( 6.070, -3.235, 1.494) ( 6.071, -3.233, 1.494) ( 0.02, 0.06, 0.02)
183: strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00)
183: torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00)
183: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 3 ( 0.889, 0.122, 0.242) ( 0.890, 0.124, 0.242) ( 0.13, 0.03, 0.01)
183: bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00)
183: angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00)
183: strbnd ( -0.382, -0.759, -0.125) ( -0.382, -0.759, -0.125) ( 0.00, 0.00, 0.00)
183: torsion ( -0.001, -0.000, 0.003) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -0.717, -0.020, -0.190) ( -0.717, -0.020, -0.190) ( 0.00, 0.00, 0.00)
183: electro ( -0.275, 0.006, -0.072) ( -0.275, 0.006, -0.072) ( 0.00, 0.00, 0.00)
183: 4 ( 0.533, -0.554, 0.119) ( 0.534, -0.551, 0.119) ( 0.07, 0.16, 0.00)
183: bond ( 1.259, -2.407, 0.256) ( 1.260, -2.404, 0.256) ( 0.06, 0.12, 0.00)
183: angle ( 2.423, 1.342, 0.683) ( 2.423, 1.343, 0.683) ( 0.02, 0.01, 0.00)
183: strbnd ( -0.083, 0.405, -0.009) ( -0.083, 0.405, -0.009) ( 0.00, 0.00, 0.00)
183: torsion ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -2.868, -0.122, -0.761) ( -2.868, -0.122, -0.761) ( 0.00, 0.00, 0.00)
183: electro ( -0.198, 0.228, -0.045) ( -0.198, 0.228, -0.045) ( 0.00, 0.00, 0.00)
183: 5 ( -1.377, -1.164, -0.402) ( -1.376, -1.161, -0.402) ( 0.09, 0.26, 0.01)
183: bond ( -0.396, 0.799, -0.079) ( -0.395, 0.802, -0.079) ( 0.03, 0.24, 0.00)
183: angle ( -2.535, -1.318, -0.711) ( -2.535, -1.318, -0.711) ( 0.02, 0.01, 0.00)
183: strbnd ( 0.514, -0.809, 0.110) ( 0.514, -0.809, 0.110) ( 0.00, 0.00, 0.00)
183: torsion ( 0.000, 0.000, -0.002) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 0.567, -0.187, 0.144) ( 0.567, -0.187, 0.144) ( 0.00, 0.00, 0.00)
183: electro ( 0.472, 0.351, 0.136) ( 0.472, 0.351, 0.136) ( 0.00, 0.00, 0.00)
183: 6 ( -2.292, -0.999, -0.620) ( -2.286, -0.988, -0.619) ( 0.27, 1.07, 0.09)
183: bond ( -3.396, -4.839, -1.050) ( -3.390, -4.829, -1.049) ( 0.15, 0.21, 0.05)
183: angle ( -3.250, 2.439, -0.769) ( -3.249, 2.440, -0.768) ( 0.03, 0.02, 0.06)
183: strbnd ( 0.484, 0.974, 0.159) ( 0.484, 0.974, 0.159) ( 0.00, 0.00, 0.00)
179: torsion ( 0.001, -0.156, -0.091) ( 0.001, -0.156, -0.091) ( 0.00, 0.00, 0.00)
179: oop ( -0.001, 0.118, 0.067) ( -0.001, 0.101, 0.058) ( 0.00, 0.20, 0.07)
179: vdw ( -0.044, 0.008, -0.015) ( -0.044, 0.008, -0.015) ( 0.00, 0.00, 0.00)
179: electro ( -3.378, 3.559, -6.174) ( -3.378, 3.559, -6.174) ( 0.00, 0.00, 0.00)
179: 7 ( -0.050, -0.182, 0.030) ( -0.049, -0.179, 0.030) ( 0.00, 0.06, 0.00)
179: bond ( 0.021, 0.069, -0.002) ( 0.021, 0.073, -0.002) ( 0.00, 0.02, 0.00)
179: angle ( 1.553, -0.437, 0.860) ( 1.553, -0.437, 0.860) ( 0.03, 0.00, 0.04)
179: strbnd ( 0.368, 0.645, -0.047) ( 0.368, 0.645, -0.047) ( 0.00, 0.00, 0.00)
179: torsion ( -0.015, 0.001, -0.149) ( -0.015, 0.001, -0.149) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -1.977, -0.460, -0.633) ( -1.977, -0.460, -0.633) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 8 ( -0.053, 0.067, 0.183) ( -0.052, 0.068, 0.186) ( 0.00, 0.01, 0.05)
179: bond ( 0.017, -0.029, -0.055) ( 0.018, -0.028, -0.053) ( 0.00, 0.00, 0.01)
179: angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01)
179: strbnd ( 0.370, -0.276, -0.582) ( 0.370, -0.276, -0.582) ( 0.00, 0.00, 0.00)
179: torsion ( -0.016, 0.130, -0.075) ( -0.016, 0.130, -0.075) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -1.992, 0.775, 0.081) ( -1.992, 0.775, 0.081) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 9 ( 0.179, -0.202, 0.342) ( 0.180, -0.201, 0.344) ( 0.02, 0.02, 0.08)
179: bond ( 0.367, -0.375, 0.641) ( 0.368, -0.374, 0.643) ( 0.02, 0.03, 0.13)
179: angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01)
179: strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00)
179: torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: ok 6 # gradients
179: ok 7 # energy
179: ----------------------------------------------------------------------------------------
179:
179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr
179:
179:
179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
179: ----------------------------------------------------------------------------------------
182: torsion ( 2.329, 1.562, 0.380) ( 2.330, 1.562, 0.380) ( 0.03, 0.02, 0.00)
182: oop ( -0.074, -0.043, -0.014) ( -0.062, -0.036, -0.012) ( 0.09, 0.03, 0.00)
182: vdw ( -1.895, 0.720, -12.746) ( -1.895, 0.720, -12.746) ( 0.00, 0.00, 0.00)
182: electro ( -0.002, 0.041, -0.023) ( -0.002, 0.041, -0.023) ( 0.00, 0.00, 0.00)
182: 7 ( 0.013, -0.054, 0.044) ( 0.021, -0.046, 0.052) ( 0.01, 0.04, 0.03)
182: bond ( -7.170, 10.526, 6.570) ( -7.169, 10.530, 6.576) ( 0.02, 0.04, 0.08)
182: angle ( 2.588, -3.055, -4.852) ( 2.588, -3.053, -4.850) ( 0.02, 0.04, 0.03)
182: strbnd ( -1.496, 3.392, -2.547) ( -1.496, 3.392, -2.547) ( 0.00, 0.00, 0.01)
182: torsion ( -1.418, -0.816, -0.200) ( -1.417, -0.816, -0.200) ( 0.07, 0.03, 0.00)
182: oop ( -0.027, -0.014, -0.002) ( -0.022, -0.012, -0.002) ( 0.01, 0.00, 0.00)
182: vdw ( 6.692, -9.975, -2.511) ( 6.692, -9.975, -2.511) ( 0.00, 0.00, 0.01)
182: electro ( 0.844, -0.112, 3.586) ( 0.844, -0.112, 3.586) ( 0.00, 0.00, 0.00)
182: 8 ( -0.029, 0.068, -0.054) ( -0.019, 0.078, -0.046) ( 0.03, 0.07, 0.04)
182: bond ( -5.733, 10.916, -5.111) ( -5.731, 10.920, -5.106) ( 0.03, 0.04, 0.10)
182: angle ( -0.069, 0.148, -0.147) ( -0.069, 0.149, -0.145) ( 0.00, 0.02, 0.02)
182: strbnd ( 0.254, -0.317, -0.321) ( 0.254, -0.317, -0.321) ( 0.00, 0.00, 0.01)
182: torsion ( -0.506, -0.295, -0.082) ( -0.505, -0.294, -0.082) ( 0.05, 0.01, 0.00)
182: oop ( -0.039, -0.023, -0.006) ( -0.033, -0.019, -0.005) ( 0.03, 0.01, 0.00)
182: vdw ( 5.846, -11.080, 5.290) ( 5.846, -11.080, 5.290) ( 0.00, 0.00, 0.00)
182: electro ( 0.218, 0.720, 0.323) ( 0.218, 0.720, 0.323) ( 0.00, 0.00, 0.00)
182: 9 ( -0.014, 0.016, -0.063) ( 0.004, 0.030, -0.053) ( 0.02, 0.02, 0.06)
182: bond ( 0.583, 2.170, -13.287) ( 0.585, 2.174, -13.282) ( 0.09, 0.18, 0.04)
182: angle ( 0.007, -0.113, 0.340) ( 0.007, -0.112, 0.341) ( 0.00, 0.01, 0.06)
182: strbnd ( 0.032, -0.099, 0.170) ( 0.032, -0.099, 0.170) ( 0.00, 0.00, 0.00)
182: torsion ( -0.193, -0.115, -0.023) ( -0.192, -0.114, -0.023) ( 0.02, 0.00, 0.00)
182: oop ( -0.086, -0.051, -0.013) ( -0.072, -0.043, -0.011) ( 0.13, 0.04, 0.00)
182: vdw ( -0.816, -2.222, 14.046) ( -0.816, -2.222, 14.046) ( 0.00, 0.00, 0.00)
182: electro ( 0.459, 0.446, -1.294) ( 0.459, 0.446, -1.294) ( 0.00, 0.00, 0.00)
182: 10 ( 0.012, -0.026, 0.043) ( 0.023, -0.017, 0.051) ( 0.01, 0.03, 0.03)
182: bond ( 6.512, -8.973, -7.628) ( 6.514, -8.969, -7.623) ( 0.03, 0.05, 0.07)
182: angle ( 0.058, -0.079, -0.055) ( 0.058, -0.078, -0.054) ( 0.00, 0.01, 0.01)
182: strbnd ( -0.185, 0.392, -0.179) ( -0.185, 0.392, -0.179) ( 0.00, 0.00, 0.00)
182: torsion ( -0.572, -0.345, -0.095) ( -0.571, -0.345, -0.095) ( 0.05, 0.01, 0.00)
182: oop ( -0.040, -0.024, -0.007) ( -0.032, -0.020, -0.005) ( 0.03, 0.01, 0.00)
182: vdw ( -6.571, 9.136, 7.766) ( -6.571, 9.136, 7.766) ( 0.00, 0.00, 0.00)
182: electro ( 0.809, -0.133, 0.241) ( 0.809, -0.133, 0.241) ( 0.00, 0.00, 0.00)
182: 11 ( 0.067, -0.113, -0.076) ( 0.083, -0.099, -0.068) ( 0.11, 0.16, 0.06)
182: bond ( 6.849, -12.437, 4.398) ( 6.851, -12.433, 4.404) ( 0.02, 0.03, 0.12)
182: angle ( -2.678, 5.816, -4.951) ( -2.677, 5.818, -4.949) ( 0.02, 0.02, 0.03)
182: strbnd ( 2.697, -3.157, -4.284) ( 2.697, -3.158, -4.284) ( 0.00, 0.00, 0.00)
182: torsion ( -1.703, -1.064, -0.247) ( -1.702, -1.063, -0.247) ( 0.06, 0.03, 0.00)
182: oop ( -0.078, -0.050, -0.010) ( -0.065, -0.042, -0.009) ( 0.10, 0.04, 0.00)
182: vdw ( -5.728, 10.270, 1.476) ( -5.728, 10.270, 1.476) ( 0.00, 0.00, 0.01)
182: electro ( 0.708, 0.510, 3.541) ( 0.708, 0.510, 3.542) ( 0.00, 0.00, 0.00)
182: 12 ( 0.104, -0.040, 0.163) ( 0.215, -0.206, 0.071) ( 1.16, 0.66, 1.49)
183: torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00)
183: electro ( 0.894, 0.243, 0.244) ( 0.894, 0.243, 0.244) ( 0.00, 0.00, 0.00)
183: 7 ( 0.265, 0.865, 0.092) ( 0.269, 0.873, 0.093) ( 0.11, 0.67, 0.01)
183: bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00)
183: angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00)
183: strbnd ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00)
183: electro ( -0.237, -0.356, -0.074) ( -0.237, -0.356, -0.074) ( 0.00, 0.00, 0.00)
183: ok 4 # gradients
183: ok 5 # energy
183: ----------------------------------------------------------------------------------------
183:
183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr
183:
183:
183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
183: ----------------------------------------------------------------------------------------
181: torsion ( 0.001, -0.154, -0.090) ( 0.001, -0.153, -0.090) ( 0.00, 0.00, 0.00)
181: oop ( 0.001, -0.093, -0.053) ( 0.001, -0.079, -0.045) ( 0.00, 0.13, 0.04)
181: vdw ( -0.044, 0.008, -0.015) ( -0.044, 0.008, -0.015) ( 0.00, 0.00, 0.00)
181: electro ( -3.378, 3.559, -6.174) ( -3.378, 3.559, -6.174) ( 0.00, 0.00, 0.00)
181: 7 ( 0.008, -0.187, 0.604) ( 0.009, -0.184, 0.605) ( 0.00, 0.06, 0.03)
181: bond ( 0.021, 0.069, -0.002) ( 0.021, 0.073, -0.002) ( 0.00, 0.02, 0.00)
181: angle ( 1.553, -0.437, 0.860) ( 1.553, -0.437, 0.860) ( 0.03, 0.00, 0.04)
181: strbnd ( 0.368, 0.645, -0.047) ( 0.368, 0.645, -0.047) ( 0.00, 0.00, 0.00)
181: torsion ( 0.043, -0.004, 0.425) ( 0.043, -0.004, 0.425) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -1.977, -0.460, -0.633) ( -1.977, -0.460, -0.633) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 8 ( 0.007, -0.431, 0.471) ( 0.008, -0.429, 0.474) ( 0.00, 0.05, 0.12)
181: bond ( 0.017, -0.029, -0.055) ( 0.018, -0.028, -0.053) ( 0.00, 0.00, 0.01)
181: angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01)
181: strbnd ( 0.370, -0.276, -0.582) ( 0.370, -0.276, -0.582) ( 0.00, 0.00, 0.00)
181: torsion ( 0.044, -0.368, 0.213) ( 0.044, -0.368, 0.213) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -1.992, 0.775, 0.081) ( -1.992, 0.775, 0.081) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 9 ( 0.179, -0.203, 0.341) ( 0.180, -0.202, 0.343) ( 0.02, 0.02, 0.08)
181: bond ( 0.367, -0.375, 0.641) ( 0.368, -0.374, 0.643) ( 0.02, 0.03, 0.13)
181: angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01)
181: strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00)
181: torsion ( -0.000, 0.005, 0.003) ( -0.000, 0.005, 0.003) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: ok 6 # gradients
181: ok 7 # energy
181: ----------------------------------------------------------------------------------------
181:
181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr
181:
181:
181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
181: ----------------------------------------------------------------------------------------
180: bond ( 13.123, 9.974, -3.258) ( 13.130, 9.977, -3.250) ( 0.05, 0.02, 0.25)
180: angle (-14.649, 0.422, 3.858) (-14.647, 0.423, 3.860) ( 0.02, 0.06, 0.05)
180: strbnd ( 6.144, 3.136, 1.986) ( 6.144, 3.135, 1.985) ( 0.01, 0.02, 0.05)
180: torsion ( 0.114, -1.966, -1.386) ( 0.114, -1.966, -1.386) ( 0.00, 0.01, 0.00)
180: oop ( -0.600, 0.982, 0.585) ( -0.496, 0.813, 0.485) ( 6.21, 16.58, 5.91)
180: vdw ( -6.672, 1.688, -4.514) ( -6.672, 1.688, -4.514) ( 0.00, 0.00, 0.00)
180: electro ( 2.643, -14.275, 2.893) ( 2.643, -14.275, 2.893) ( 0.00, 0.00, 0.00)
180: 13 ( 0.040, -0.004, 0.029) ( 0.046, 0.002, 0.035) ( 0.02, 0.00, 0.02)
180: bond ( -2.991, 1.047, -11.722) ( -2.987, 1.051, -11.718) ( 0.13, 0.39, 0.04)
180: angle ( -2.018, 2.285, 8.597) ( -2.016, 2.287, 8.599) ( 0.11, 0.09, 0.02)
180: strbnd ( 2.619, -2.990, 4.758) ( 2.618, -2.991, 4.758) ( 0.04, 0.03, 0.02)
180: torsion ( -0.041, -0.092, 0.175) ( -0.041, -0.092, 0.175) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 14.014, 8.530, 0.129) ( 14.014, 8.530, 0.129) ( 0.00, 0.00, 0.00)
180: electro (-11.542, -8.783, -1.908) (-11.542, -8.783, -1.908) ( 0.00, 0.00, 0.00)
180: 14 ( 0.024, -0.010, 0.034) ( 0.029, -0.005, 0.040) ( 0.01, 0.00, 0.02)
180: bond ( -4.655, 3.822, -2.177) ( -4.651, 3.826, -2.172) ( 0.08, 0.10, 0.21)
180: angle ( -4.059, -1.702, -4.245) ( -4.057, -1.700, -4.243) ( 0.05, 0.12, 0.05)
180: strbnd ( 2.089, 1.563, 0.776) ( 2.088, 1.562, 0.776) ( 0.05, 0.07, 0.03)
180: torsion ( 0.938, 1.048, 1.864) ( 0.938, 1.048, 1.864) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 3.794, -3.935, 2.717) ( 3.794, -3.935, 2.717) ( 0.00, 0.00, 0.00)
180: electro ( 1.918, -0.806, 1.098) ( 1.918, -0.806, 1.098) ( 0.00, 0.00, 0.00)
180: 15 ( -0.042, -0.017, 0.014) ( -0.037, -0.011, 0.020) ( 0.02, 0.01, 0.01)
180: bond ( -6.167, -3.752, 0.389) ( -6.163, -3.748, 0.393) ( 0.07, 0.11, 0.18)
180: angle ( 3.378, 1.344, -4.652) ( 3.380, 1.345, -4.650) ( 0.06, 0.14, 0.04)
180: strbnd ( 0.915, 0.369, -0.380) ( 0.914, 0.369, -0.380) ( 0.08, 0.02, 0.02)
180: torsion ( 1.467, -0.659, 4.905) ( 1.467, -0.659, 4.905) ( 0.00, 0.00, 0.00)
180: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 0.366, 2.682, -0.248) ( 0.366, 2.682, -0.248) ( 0.00, 0.00, 0.00)
180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 16 ( 0.001, -0.001, -0.009) ( -0.007, -0.004, -0.008) ( 0.00, 0.00, 0.00)
180: bond ( -1.392, 1.999, 1.715) ( -1.392, 2.000, 1.716) ( 0.06, 0.08, 0.07)
180: angle ( -0.390, 1.079, -1.575) ( -0.390, 1.079, -1.575) ( 0.00, 0.02, 0.03)
180: strbnd ( 0.199, -0.272, -0.384) ( 0.199, -0.272, -0.384) ( 0.00, 0.00, 0.00)
180: torsion ( 0.947, 0.545, 0.133) ( 0.948, 0.545, 0.133) ( 0.02, 0.00, 0.00)
180: oop ( 0.050, 0.029, 0.007) ( 0.041, 0.024, 0.006) ( 0.04, 0.01, 0.00)
180: vdw ( 1.566, -2.362, 2.661) ( 1.566, -2.362, 2.662) ( 0.00, 0.00, 0.00)
180: electro ( -0.979, -1.018, -2.566) ( -0.979, -1.018, -2.566) ( 0.00, 0.00, 0.00)
180: 17 ( 0.013, -0.037, 0.011) ( 0.006, -0.039, 0.010) ( 0.01, 0.01, 0.00)
180: bond ( -1.079, 2.138, -1.059) ( -1.078, 2.140, -1.059) ( 0.06, 0.12, 0.06)
180: angle ( 0.033, -0.019, -0.072) ( 0.033, -0.019, -0.072) ( 0.00, 0.00, 0.00)
180: strbnd ( 0.329, -0.679, 0.351) ( 0.329, -0.679, 0.351) ( 0.00, 0.00, 0.00)
180: torsion ( 0.254, 0.148, 0.041) ( 0.254, 0.148, 0.041) ( 0.01, 0.00, 0.00)
180: oop ( 0.051, 0.029, 0.008) ( 0.042, 0.025, 0.007) ( 0.04, 0.01, 0.00)
182: bond ( 13.123, 9.974, -3.258) ( 13.130, 9.977, -3.250) ( 0.05, 0.02, 0.25)
182: angle (-14.649, 0.422, 3.858) (-14.647, 0.423, 3.860) ( 0.02, 0.06, 0.05)
182: strbnd ( 6.144, 3.136, 1.986) ( 6.144, 3.135, 1.985) ( 0.01, 0.02, 0.05)
182: torsion ( 0.114, -1.966, -1.386) ( 0.114, -1.966, -1.386) ( 0.00, 0.01, 0.00)
182: oop ( -0.600, 0.982, 0.585) ( -0.496, 0.813, 0.485) ( 6.21, 16.58, 5.91)
182: vdw ( -6.672, 1.688, -4.514) ( -6.672, 1.688, -4.514) ( 0.00, 0.00, 0.00)
182: electro ( 2.643, -14.275, 2.893) ( 2.643, -14.275, 2.893) ( 0.00, 0.00, 0.00)
182: 13 ( 0.040, -0.004, 0.029) ( 0.046, 0.002, 0.035) ( 0.02, 0.00, 0.02)
182: bond ( -2.991, 1.047, -11.722) ( -2.987, 1.051, -11.718) ( 0.13, 0.39, 0.04)
182: angle ( -2.018, 2.285, 8.597) ( -2.016, 2.287, 8.599) ( 0.11, 0.09, 0.02)
182: strbnd ( 2.619, -2.990, 4.758) ( 2.618, -2.991, 4.758) ( 0.04, 0.03, 0.02)
182: torsion ( -0.041, -0.092, 0.175) ( -0.041, -0.092, 0.175) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( 14.014, 8.530, 0.129) ( 14.014, 8.530, 0.129) ( 0.00, 0.00, 0.00)
182: electro (-11.542, -8.783, -1.908) (-11.542, -8.783, -1.908) ( 0.00, 0.00, 0.00)
182: 14 ( 0.024, -0.010, 0.034) ( 0.029, -0.005, 0.040) ( 0.01, 0.00, 0.02)
182: bond ( -4.655, 3.822, -2.177) ( -4.651, 3.826, -2.172) ( 0.08, 0.10, 0.21)
182: angle ( -4.059, -1.702, -4.245) ( -4.057, -1.700, -4.243) ( 0.05, 0.12, 0.05)
182: strbnd ( 2.089, 1.563, 0.776) ( 2.088, 1.562, 0.776) ( 0.05, 0.07, 0.03)
182: torsion ( 0.938, 1.048, 1.864) ( 0.938, 1.048, 1.864) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( 3.794, -3.935, 2.717) ( 3.794, -3.935, 2.717) ( 0.00, 0.00, 0.00)
182: electro ( 1.918, -0.806, 1.098) ( 1.918, -0.806, 1.098) ( 0.00, 0.00, 0.00)
182: 15 ( -0.042, -0.017, 0.014) ( -0.037, -0.011, 0.020) ( 0.02, 0.01, 0.01)
182: bond ( -6.167, -3.752, 0.389) ( -6.163, -3.748, 0.393) ( 0.07, 0.11, 0.18)
182: angle ( 3.378, 1.344, -4.652) ( 3.380, 1.345, -4.650) ( 0.06, 0.14, 0.04)
182: strbnd ( 0.915, 0.369, -0.380) ( 0.914, 0.369, -0.380) ( 0.08, 0.02, 0.02)
182: torsion ( 1.467, -0.659, 4.905) ( 1.467, -0.659, 4.905) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( 0.366, 2.682, -0.248) ( 0.366, 2.682, -0.248) ( 0.00, 0.00, 0.00)
182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 16 ( 0.001, -0.001, -0.009) ( -0.007, -0.004, -0.008) ( 0.00, 0.00, 0.00)
182: bond ( -1.392, 1.999, 1.715) ( -1.392, 2.000, 1.716) ( 0.06, 0.08, 0.07)
182: angle ( -0.390, 1.079, -1.575) ( -0.390, 1.079, -1.575) ( 0.00, 0.02, 0.03)
182: strbnd ( 0.199, -0.272, -0.384) ( 0.199, -0.272, -0.384) ( 0.00, 0.00, 0.00)
182: torsion ( 0.947, 0.545, 0.133) ( 0.948, 0.545, 0.133) ( 0.02, 0.00, 0.00)
182: oop ( 0.050, 0.029, 0.007) ( 0.041, 0.024, 0.006) ( 0.04, 0.01, 0.00)
182: vdw ( 1.566, -2.362, 2.661) ( 1.566, -2.362, 2.662) ( 0.00, 0.00, 0.00)
182: electro ( -0.979, -1.018, -2.566) ( -0.979, -1.018, -2.566) ( 0.00, 0.00, 0.00)
182: 17 ( 0.013, -0.037, 0.011) ( 0.006, -0.039, 0.010) ( 0.01, 0.01, 0.00)
182: bond ( -1.079, 2.138, -1.059) ( -1.078, 2.140, -1.059) ( 0.06, 0.12, 0.06)
182: angle ( 0.033, -0.019, -0.072) ( 0.033, -0.019, -0.072) ( 0.00, 0.00, 0.00)
182: strbnd ( 0.329, -0.679, 0.351) ( 0.329, -0.679, 0.351) ( 0.00, 0.00, 0.00)
182: torsion ( 0.254, 0.148, 0.041) ( 0.254, 0.148, 0.041) ( 0.01, 0.00, 0.00)
182: oop ( 0.051, 0.029, 0.008) ( 0.042, 0.025, 0.007) ( 0.04, 0.01, 0.00)
179: 1 ( 0.431, 0.382, 0.004) ( 0.436, 0.388, 0.009) ( 0.22, 0.23, 0.00)
179: bond ( -4.893, 2.856, -3.005) ( -4.889, 2.861, -3.000) ( 0.09, 0.16, 0.15)
179: angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06)
179: strbnd ( 0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04)
179: torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00)
179: electro ( -2.279, 0.731, -1.001) ( -2.279, 0.731, -1.001) ( 0.00, 0.00, 0.00)
179: 2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62)
179: bond ( 7.306, -2.470, 3.157) ( 7.312, -2.468, 3.158) ( 0.07, 0.08, 0.02)
179: angle ( 2.892, 8.647, -4.003) ( 2.893, 8.648, -4.002) ( 0.01, 0.02, 0.01)
179: strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00)
179: torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01)
179: oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48)
179: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02)
179: bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00)
179: angle ( -5.704, 0.511, -1.299) ( -5.703, 0.511, -1.299) ( 0.01, 0.00, 0.04)
179: strbnd ( -0.435, 0.449, -0.226) ( -0.435, 0.449, -0.226) ( 0.00, 0.00, 0.00)
179: torsion ( -0.156, -0.037, 0.231) ( -0.156, -0.037, 0.231) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 6.326, -2.115, 0.844) ( 6.326, -2.115, 0.844) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 4 ( -0.154, -0.035, 0.283) ( -0.151, -0.034, 0.284) ( 0.04, 0.00, 0.03)
179: bond ( -0.518, -0.212, 0.225) ( -0.515, -0.211, 0.226) ( 0.13, 0.01, 0.01)
179: angle ( 0.309, -0.045, 0.666) ( 0.310, -0.044, 0.666) ( 0.01, 0.00, 0.03)
179: strbnd ( -0.108, 0.417, -0.398) ( -0.108, 0.418, -0.398) ( 0.00, 0.00, 0.00)
179: torsion ( -0.012, -0.211, -0.225) ( -0.012, -0.211, -0.225) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 0.175, 0.014, 0.016) ( 0.175, 0.014, 0.016) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 5 ( -0.220, -0.180, -0.107) ( -0.219, -0.179, -0.104) ( 0.01, 0.01, 0.04)
179: bond ( 0.005, -0.076, -0.456) ( 0.005, -0.076, -0.453) ( 0.00, 0.00, 0.15)
179: angle ( -1.188, -0.996, 0.154) ( -1.187, -0.996, 0.154) ( 0.05, 0.05, 0.00)
179: strbnd ( -0.441, 0.249, -0.473) ( -0.441, 0.249, -0.473) ( 0.00, 0.00, 0.00)
179: torsion ( 0.429, 0.568, -0.091) ( 0.429, 0.568, -0.091) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 0.975, 0.076, 0.758) ( 0.975, 0.076, 0.758) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 6 ( 0.815, 1.141, -0.215) ( 0.856, 1.101, -0.316) ( 3.35, 3.49, 2.17)
179: bond ( -0.770, -0.798, 0.110) ( -0.761, -0.793, 0.112) ( 0.74, 0.41, 0.02)
179: angle ( -6.533, -4.058, -0.587) ( -6.531, -4.056, -0.587) ( 0.02, 0.05, 0.02)
179: strbnd ( 13.048, 4.199, 2.149) ( 13.046, 4.199, 2.149) ( 0.02, 0.01, 0.01)
183: 1 ( 0.639, 0.075, -0.164) ( 0.645, 0.078, -0.160) ( 0.33, 0.02, 0.07)
183: bond ( 4.786, 0.643, -1.120) ( 4.790, 0.648, -1.116) ( 0.08, 0.30, 0.40)
183: angle ( -4.248, -1.205, 2.065) ( -4.246, -1.204, 2.067) ( 0.04, 0.13, 0.09)
183: strbnd ( 1.309, 0.175, -0.296) ( 1.308, 0.175, -0.297) ( 0.05, 0.01, 0.02)
183: torsion ( 0.038, -0.180, 0.270) ( 0.038, -0.180, 0.270) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, 0.019, 0.011) ( -0.000, 0.016, 0.009) ( 0.00, 0.01, 0.00)
183: vdw ( -0.992, 0.534, -0.937) ( -0.992, 0.534, -0.937) ( 0.00, 0.00, 0.00)
183: electro ( -0.255, 0.090, -0.157) ( -0.255, 0.090, -0.157) ( 0.00, 0.00, 0.00)
183: 2 ( 0.112, -0.042, 0.049) ( 0.120, -0.042, 0.054) ( 0.08, 0.00, 0.03)
183: bond ( -6.313, 3.829, -6.633) ( -6.307, 3.832, -6.625) ( 0.09, 0.07, 0.12)
183: angle ( 14.795, 1.490, -2.461) ( 14.798, 1.491, -2.460) ( 0.02, 0.05, 0.06)
183: strbnd ( -8.362, -5.365, 9.214) ( -8.362, -5.366, 9.212) ( 0.01, 0.01, 0.02)
183: torsion ( -0.008, -0.021, -0.086) ( -0.008, -0.021, -0.086) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.026, 0.015) ( 0.000, 0.022, 0.012) ( 0.00, 0.01, 0.00)
183: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 3 ( -2.634, 4.586, -7.960) ( -2.632, 4.583, -7.958) ( 0.10, 0.07, 0.03)
183: bond ( -1.795, -1.762, 3.022) ( -1.793, -1.760, 3.028) ( 0.11, 0.11, 0.18)
183: angle ( -8.883, 2.272, -3.938) ( -8.882, 2.272, -3.938) ( 0.01, 0.00, 0.00)
183: strbnd ( 5.080, 5.487, -9.440) ( 5.080, 5.487, -9.440) ( 0.00, 0.00, 0.00)
183: torsion ( 0.000, -0.052, -0.030) ( 0.000, -0.052, -0.030) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, 0.025, 0.014) ( -0.000, 0.020, 0.012) ( 0.00, 0.01, 0.00)
183: vdw ( 2.113, 0.148, -0.250) ( 2.113, 0.148, -0.250) ( 0.00, 0.00, 0.00)
183: electro ( 0.850, -1.532, 2.661) ( 0.850, -1.532, 2.661) ( 0.00, 0.00, 0.00)
183: 4 ( -0.053, -0.027, 0.018) ( -0.044, 0.028, 0.054) ( 0.05, 0.15, 0.06)
183: bond ( 1.797, -0.285, 0.335) ( 1.804, -0.284, 0.341) ( 0.39, 0.05, 0.18)
183: angle ( -6.314, 1.453, -2.828) ( -6.313, 1.453, -2.827) ( 0.03, 0.02, 0.04)
183: strbnd ( 0.607, -1.012, 1.791) ( 0.607, -1.012, 1.791) ( 0.01, 0.01, 0.02)
183: torsion ( 0.002, 0.484, 0.279) ( 0.002, 0.484, 0.279) ( 0.00, 0.02, 0.00)
183: oop ( 0.001, -0.313, -0.179) ( 0.001, -0.260, -0.148) ( 0.00, 1.66, 0.54)
183: vdw ( 3.855, -0.353, 0.619) ( 3.855, -0.353, 0.619) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 5 ( -0.729, -1.632, 2.845) ( -0.727, -1.654, 2.835) ( 0.10, 1.35, 0.35)
183: bond ( -2.157, -2.229, 3.948) ( -2.156, -2.228, 3.951) ( 0.04, 0.04, 0.08)
183: angle ( -0.484, 0.182, -0.161) ( -0.483, 0.182, -0.161) ( 0.03, 0.00, 0.00)
183: strbnd ( 0.577, 0.505, -0.902) ( 0.577, 0.505, -0.902) ( 0.00, 0.00, 0.00)
183: torsion ( -0.003, -0.213, -0.121) ( -0.003, -0.213, -0.121) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.125, 0.071) ( 0.000, 0.102, 0.058) ( 0.00, 0.29, 0.09)
183: vdw ( 1.088, -0.556, 0.972) ( 1.088, -0.556, 0.972) ( 0.00, 0.00, 0.00)
183: electro ( 0.249, 0.553, -0.960) ( 0.249, 0.553, -0.960) ( 0.00, 0.00, 0.00)
183: 6 ( 2.555, -2.666, 4.624) ( 2.560, -2.683, 4.614) ( 0.20, 0.63, 0.20)
183: bond ( 3.250, 0.122, -0.167) ( 3.255, 0.122, -0.167) ( 0.15, 0.00, 0.00)
183: angle ( 0.458, -3.605, 6.307) ( 0.458, -3.605, 6.308) ( 0.00, 0.00, 0.01)
183: strbnd ( -0.266, -0.042, 0.065) ( -0.266, -0.042, 0.065) ( 0.00, 0.00, 0.00)
181: 1 ( 0.431, 0.382, 0.004) ( 0.436, 0.388, 0.009) ( 0.22, 0.23, 0.00)
181: bond ( -4.893, 2.856, -3.005) ( -4.889, 2.861, -3.000) ( 0.09, 0.16, 0.15)
181: angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06)
181: strbnd ( 0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04)
181: torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00)
181: electro ( -2.279, 0.731, -1.001) ( -2.279, 0.731, -1.001) ( 0.00, 0.00, 0.00)
181: 2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62)
181: bond ( 7.306, -2.470, 3.157) ( 7.312, -2.468, 3.158) ( 0.07, 0.08, 0.02)
181: angle ( 2.892, 8.647, -4.003) ( 2.893, 8.648, -4.002) ( 0.01, 0.02, 0.01)
181: strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00)
181: torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01)
181: oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48)
181: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02)
181: bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00)
181: angle ( -5.704, 0.511, -1.299) ( -5.703, 0.511, -1.299) ( 0.01, 0.00, 0.04)
181: strbnd ( -0.435, 0.449, -0.226) ( -0.435, 0.449, -0.226) ( 0.00, 0.00, 0.00)
181: torsion ( -0.156, -0.037, 0.231) ( -0.156, -0.037, 0.231) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 6.326, -2.115, 0.844) ( 6.326, -2.115, 0.844) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 4 ( -0.154, -0.035, 0.283) ( -0.151, -0.034, 0.284) ( 0.04, 0.00, 0.03)
181: bond ( -0.518, -0.212, 0.225) ( -0.515, -0.211, 0.226) ( 0.13, 0.01, 0.01)
181: angle ( 0.309, -0.045, 0.666) ( 0.310, -0.044, 0.666) ( 0.01, 0.00, 0.03)
181: strbnd ( -0.108, 0.417, -0.398) ( -0.108, 0.418, -0.398) ( 0.00, 0.00, 0.00)
181: torsion ( -0.012, -0.211, -0.225) ( -0.012, -0.211, -0.225) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 0.175, 0.014, 0.016) ( 0.175, 0.014, 0.016) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 5 ( -0.220, -0.180, -0.107) ( -0.219, -0.179, -0.104) ( 0.01, 0.01, 0.04)
181: bond ( 0.005, -0.076, -0.456) ( 0.005, -0.076, -0.453) ( 0.00, 0.00, 0.15)
181: angle ( -1.188, -0.996, 0.154) ( -1.187, -0.996, 0.154) ( 0.05, 0.05, 0.00)
181: strbnd ( -0.441, 0.249, -0.473) ( -0.441, 0.249, -0.473) ( 0.00, 0.00, 0.00)
181: torsion ( 0.429, 0.568, -0.091) ( 0.429, 0.568, -0.091) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 0.975, 0.076, 0.758) ( 0.975, 0.076, 0.758) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 6 ( 0.815, 1.141, -0.215) ( 0.856, 1.101, -0.316) ( 3.35, 3.49, 2.17)
181: bond ( -0.770, -0.798, 0.110) ( -0.761, -0.793, 0.112) ( 0.74, 0.41, 0.02)
181: angle ( -6.533, -4.058, -0.587) ( -6.531, -4.056, -0.587) ( 0.02, 0.05, 0.02)
181: strbnd ( 13.048, 4.199, 2.149) ( 13.046, 4.199, 2.149) ( 0.02, 0.01, 0.01)
180: vdw ( 0.321, -0.617, 0.307) ( 0.321, -0.617, 0.307) ( 0.00, 0.00, 0.00)
180: electro ( 0.104, -1.037, 0.435) ( 0.104, -1.037, 0.435) ( 0.00, 0.00, 0.00)
180: 18 ( -0.002, -0.001, 0.010) ( -0.012, -0.006, 0.011) ( 0.00, 0.00, 0.00)
180: bond ( 0.172, 0.436, -2.694) ( 0.172, 0.436, -2.691) ( 0.00, 0.00, 0.13)
180: angle ( 0.012, 0.006, 0.002) ( 0.012, 0.006, 0.002) ( 0.00, 0.00, 0.00)
180: strbnd ( -0.076, -0.152, 0.941) ( -0.076, -0.152, 0.941) ( 0.00, 0.00, 0.00)
180: torsion ( 0.138, 0.082, 0.022) ( 0.138, 0.082, 0.022) ( 0.00, 0.00, 0.00)
180: oop ( 0.066, 0.040, 0.011) ( 0.055, 0.033, 0.009) ( 0.07, 0.03, 0.00)
180: vdw ( -0.039, -0.117, 0.755) ( -0.039, -0.117, 0.755) ( 0.00, 0.00, 0.00)
180: electro ( -0.275, -0.295, 0.974) ( -0.275, -0.295, 0.974) ( 0.00, 0.00, 0.00)
180: 19 ( -0.010, 0.002, 0.007) ( -0.018, -0.002, 0.007) ( 0.01, 0.00, 0.00)
180: bond ( 1.319, -1.740, -1.572) ( 1.320, -1.739, -1.570) ( 0.07, 0.09, 0.08)
180: angle ( -0.010, 0.055, -0.071) ( -0.010, 0.056, -0.070) ( 0.00, 0.00, 0.00)
180: strbnd ( -0.440, 0.556, 0.528) ( -0.440, 0.556, 0.528) ( 0.00, 0.00, 0.00)
180: torsion ( 0.286, 0.174, 0.048) ( 0.286, 0.174, 0.048) ( 0.01, 0.00, 0.00)
180: oop ( 0.057, 0.035, 0.009) ( 0.048, 0.029, 0.008) ( 0.05, 0.02, 0.00)
180: vdw ( -0.364, 0.499, 0.452) ( -0.364, 0.499, 0.452) ( 0.00, 0.00, 0.00)
180: electro ( -0.858, 0.422, 0.612) ( -0.858, 0.422, 0.612) ( 0.00, 0.00, 0.00)
180: 20 ( -0.011, 0.019, -0.003) ( -0.022, 0.014, -0.004) ( 0.01, 0.01, 0.00)
180: bond ( 1.065, -1.923, 0.931) ( 1.066, -1.921, 0.932) ( 0.07, 0.13, 0.05)
180: angle ( 0.816, -0.719, -2.417) ( 0.816, -0.719, -2.416) ( 0.01, 0.00, 0.02)
180: strbnd ( -0.179, 0.321, -0.263) ( -0.179, 0.321, -0.263) ( 0.00, 0.00, 0.00)
180: torsion ( 1.157, 0.723, 0.167) ( 1.157, 0.723, 0.167) ( 0.02, 0.01, 0.00)
180: oop ( 0.072, 0.045, 0.011) ( 0.060, 0.037, 0.009) ( 0.09, 0.03, 0.00)
180: vdw ( -1.141, 1.967, 4.393) ( -1.141, 1.967, 4.393) ( 0.00, 0.00, 0.00)
180: electro ( -1.800, -0.394, -2.826) ( -1.800, -0.394, -2.826) ( 0.00, 0.00, 0.00)
180: 21 ( -0.002, -0.005, -0.023) ( -0.001, -0.004, -0.021) ( 0.00, 0.00, 0.01)
180: bond ( 1.444, -1.170, -2.502) ( 1.445, -1.169, -2.500) ( 0.05, 0.04, 0.09)
180: angle ( -2.245, -3.938, 0.544) ( -2.244, -3.937, 0.544) ( 0.02, 0.01, 0.01)
180: strbnd ( -0.862, 0.401, -0.476) ( -0.862, 0.401, -0.476) ( 0.00, 0.00, 0.00)
180: torsion ( -1.116, -0.117, -0.590) ( -1.116, -0.117, -0.590) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 2.776, 4.819, 3.001) ( 2.776, 4.819, 3.001) ( 0.00, 0.00, 0.00)
180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 22 ( -0.015, 0.012, -0.030) ( -0.014, 0.013, -0.028) ( 0.00, 0.00, 0.01)
180: bond ( 0.154, -0.044, 0.213) ( 0.155, -0.044, 0.215) ( 0.02, 0.00, 0.05)
180: angle ( -3.150, 0.346, 2.340) ( -3.150, 0.346, 2.340) ( 0.01, 0.02, 0.01)
180: strbnd ( -1.019, 0.402, -1.027) ( -1.019, 0.402, -1.027) ( 0.00, 0.00, 0.00)
180: torsion ( 1.025, -0.593, -0.859) ( 1.025, -0.593, -0.859) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 2.975, -0.099, -0.696) ( 2.975, -0.099, -0.696) ( 0.00, 0.00, 0.00)
180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 23 ( -0.002, -0.007, -0.010) ( -0.000, -0.006, -0.007) ( 0.00, 0.00, 0.00)
180: bond ( -0.844, 0.674, 1.498) ( -0.843, 0.674, 1.500) ( 0.06, 0.03, 0.15)
179: torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01)
179: oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20)
179: vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 7 ( -0.169, -0.110, -0.044) ( -0.176, -0.088, 0.004) ( 0.13, 0.25, 0.21)
179: bond ( -1.232, 0.565, -0.626) ( -1.226, 0.566, -0.625) ( 0.52, 0.08, 0.10)
179: angle ( -0.414, -0.699, 0.179) ( -0.414, -0.698, 0.179) ( 0.01, 0.04, 0.00)
179: strbnd ( -1.351, 0.487, -0.628) ( -1.351, 0.487, -0.628) ( 0.01, 0.00, 0.00)
179: torsion ( -0.063, 0.092, 0.208) ( -0.063, 0.092, 0.208) ( 0.00, 0.00, 0.00)
179: oop ( 0.065, -0.095, -0.213) ( 0.051, -0.074, -0.167) ( 0.09, 0.19, 0.98)
179: vdw ( -0.079, 0.007, -0.027) ( -0.079, 0.007, -0.027) ( 0.00, 0.00, 0.00)
179: electro ( 2.906, -0.466, 1.064) ( 2.906, -0.466, 1.064) ( 0.00, 0.00, 0.00)
179: 8 ( -0.035, -0.388, 0.541) ( -0.043, -0.371, 0.574) ( 0.03, 0.66, 1.76)
179: bond ( 0.028, -0.862, 0.394) ( 0.028, -0.860, 0.395) ( 0.00, 0.24, 0.02)
179: angle ( 8.772, 1.272, 2.136) ( 8.772, 1.272, 2.136) ( 0.01, 0.00, 0.00)
179: strbnd ( -0.253, 1.856, -0.912) ( -0.253, 1.856, -0.912) ( 0.00, 0.00, 0.00)
179: torsion ( 0.061, -0.089, -0.197) ( 0.061, -0.089, -0.197) ( 0.00, 0.00, 0.00)
179: oop ( 0.065, -0.096, -0.213) ( 0.055, -0.081, -0.181) ( 0.06, 0.14, 0.68)
179: vdw ( -8.081, -2.204, -0.604) ( -8.081, -2.204, -0.604) ( 0.00, 0.00, 0.00)
179: electro ( -0.627, -0.265, -0.063) ( -0.627, -0.265, -0.063) ( 0.00, 0.00, 0.00)
179: ok 8 # gradients
179: ok 9 # energy
179: ----------------------------------------------------------------------------------------
179:
179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr
179:
179:
179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
179: ----------------------------------------------------------------------------------------
181: torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01)
181: oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20)
181: vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 7 ( -0.169, -0.110, -0.044) ( -0.176, -0.088, 0.004) ( 0.13, 0.25, 0.21)
181: bond ( -1.232, 0.565, -0.626) ( -1.226, 0.566, -0.625) ( 0.52, 0.08, 0.10)
181: angle ( -0.414, -0.699, 0.179) ( -0.414, -0.698, 0.179) ( 0.01, 0.04, 0.00)
181: strbnd ( -1.351, 0.487, -0.628) ( -1.351, 0.487, -0.628) ( 0.01, 0.00, 0.00)
181: torsion ( -0.063, 0.092, 0.208) ( -0.063, 0.092, 0.208) ( 0.00, 0.00, 0.00)
181: oop ( 0.065, -0.095, -0.213) ( 0.051, -0.074, -0.167) ( 0.09, 0.19, 0.98)
181: vdw ( -0.079, 0.007, -0.027) ( -0.079, 0.007, -0.027) ( 0.00, 0.00, 0.00)
181: electro ( 2.906, -0.466, 1.064) ( 2.906, -0.466, 1.064) ( 0.00, 0.00, 0.00)
181: 8 ( -0.035, -0.388, 0.541) ( -0.043, -0.371, 0.574) ( 0.03, 0.66, 1.76)
181: bond ( 0.028, -0.862, 0.394) ( 0.028, -0.860, 0.395) ( 0.00, 0.24, 0.02)
181: angle ( 8.772, 1.272, 2.136) ( 8.772, 1.272, 2.136) ( 0.01, 0.00, 0.00)
181: strbnd ( -0.253, 1.856, -0.912) ( -0.253, 1.856, -0.912) ( 0.00, 0.00, 0.00)
181: torsion ( 0.061, -0.089, -0.197) ( 0.061, -0.089, -0.197) ( 0.00, 0.00, 0.00)
181: oop ( 0.065, -0.096, -0.213) ( 0.055, -0.081, -0.181) ( 0.06, 0.14, 0.68)
181: vdw ( -8.081, -2.204, -0.604) ( -8.081, -2.204, -0.604) ( 0.00, 0.00, 0.00)
181: electro ( -0.627, -0.265, -0.063) ( -0.627, -0.265, -0.063) ( 0.00, 0.00, 0.00)
181: ok 8 # gradients
181: ok 9 # energy
181: ----------------------------------------------------------------------------------------
181:
181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr
181:
181:
181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
181: ----------------------------------------------------------------------------------------
183: torsion ( 0.001, -0.156, -0.091) ( 0.001, -0.156, -0.091) ( 0.00, 0.00, 0.00)
183: oop ( -0.001, 0.118, 0.067) ( -0.001, 0.101, 0.058) ( 0.00, 0.20, 0.07)
183: vdw ( -0.044, 0.008, -0.015) ( -0.044, 0.008, -0.015) ( 0.00, 0.00, 0.00)
183: electro ( -0.845, 0.890, -1.543) ( -0.845, 0.890, -1.543) ( 0.00, 0.00, 0.00)
183: 7 ( -0.050, -0.182, 0.030) ( -0.049, -0.179, 0.030) ( 0.00, 0.06, 0.00)
183: bond ( 0.021, 0.069, -0.002) ( 0.021, 0.073, -0.002) ( 0.00, 0.02, 0.00)
183: angle ( 1.553, -0.437, 0.860) ( 1.553, -0.437, 0.860) ( 0.03, 0.00, 0.04)
183: strbnd ( 0.368, 0.645, -0.047) ( 0.368, 0.645, -0.047) ( 0.00, 0.00, 0.00)
183: torsion ( -0.015, 0.001, -0.149) ( -0.015, 0.001, -0.149) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -1.977, -0.460, -0.633) ( -1.977, -0.460, -0.633) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 8 ( -0.053, 0.067, 0.183) ( -0.052, 0.068, 0.186) ( 0.00, 0.01, 0.05)
183: bond ( 0.017, -0.029, -0.055) ( 0.018, -0.028, -0.053) ( 0.00, 0.00, 0.01)
183: angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01)
183: strbnd ( 0.370, -0.276, -0.582) ( 0.370, -0.276, -0.582) ( 0.00, 0.00, 0.00)
183: torsion ( -0.016, 0.130, -0.075) ( -0.016, 0.130, -0.075) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -1.992, 0.775, 0.081) ( -1.992, 0.775, 0.081) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 9 ( 0.179, -0.202, 0.342) ( 0.180, -0.201, 0.344) ( 0.02, 0.02, 0.08)
183: bond ( 0.367, -0.375, 0.641) ( 0.368, -0.374, 0.643) ( 0.02, 0.03, 0.13)
183: angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01)
183: strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00)
183: torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: ok 6 # gradients
183: ok 7 # energy
183: ----------------------------------------------------------------------------------------
183:
183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr
183:
183:
183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
183: ----------------------------------------------------------------------------------------
180: angle ( 0.780, 0.980, -0.002) ( 0.780, 0.980, -0.002) ( 0.03, 0.05, 0.00)
180: strbnd ( -0.246, 0.126, -0.182) ( -0.246, 0.126, -0.182) ( 0.00, 0.00, 0.00)
180: torsion ( -1.955, -0.263, -0.980) ( -1.955, -0.263, -0.980) ( 0.00, 0.00, 0.00)
180: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 2.263, -1.523, -0.342) ( 2.263, -1.523, -0.342) ( 0.00, 0.00, 0.00)
180: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 24 ( 0.008, -0.004, -0.001) ( 0.009, -0.001, -0.001) ( 0.00, 0.00, 0.00)
180: bond ( 0.400, -1.579, 0.234) ( 0.400, -1.576, 0.235) ( 0.01, 0.20, 0.00)
180: angle ( -0.974, 0.080, 2.199) ( -0.974, 0.080, 2.199) ( 0.05, 0.00, 0.02)
180: strbnd ( -0.565, 0.621, -0.074) ( -0.565, 0.621, -0.074) ( 0.00, 0.00, 0.00)
180: torsion ( -0.236, -0.429, -2.483) ( -0.236, -0.429, -2.483) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 1.383, 1.303, 0.122) ( 1.383, 1.303, 0.122) ( 0.00, 0.00, 0.00)
180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 25 ( -0.003, 0.003, 0.000) ( -0.001, 0.003, 0.003) ( 0.00, 0.00, 0.00)
180: bond ( -0.527, 0.046, -0.630) ( -0.526, 0.046, -0.628) ( 0.07, 0.00, 0.13)
180: angle ( -0.726, -0.901, 0.541) ( -0.725, -0.901, 0.541) ( 0.02, 0.04, 0.01)
180: strbnd ( -0.277, -0.238, 0.153) ( -0.277, -0.238, 0.153) ( 0.00, 0.00, 0.00)
180: torsion ( 0.187, -0.339, -0.181) ( 0.187, -0.338, -0.181) ( 0.00, 0.00, 0.00)
180: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 1.340, 1.434, 0.118) ( 1.340, 1.434, 0.118) ( 0.00, 0.00, 0.00)
180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 26 ( 0.006, -0.002, -0.020) ( 0.007, -0.001, -0.018) ( 0.00, 0.00, 0.01)
180: bond ( -0.838, 0.546, 1.494) ( -0.837, 0.547, 1.496) ( 0.06, 0.02, 0.16)
180: angle ( -0.275, -2.955, 0.926) ( -0.274, -2.954, 0.926) ( 0.01, 0.02, 0.01)
180: strbnd ( -0.022, -0.439, -0.536) ( -0.022, -0.439, -0.536) ( 0.00, 0.00, 0.00)
180: torsion ( -1.106, 1.318, -1.100) ( -1.106, 1.318, -1.100) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 2.246, 1.528, -0.804) ( 2.246, 1.528, -0.804) ( 0.00, 0.00, 0.00)
180: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: ok 6 # gradients
180: ok 7 # energy
180: ----------------------------------------------------------------------------------------
180:
180: VALIDATE GRADIENTS : fizgok.xyz
180:
180:
180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
180: ----------------------------------------------------------------------------------------
182: vdw ( 0.321, -0.617, 0.307) ( 0.321, -0.617, 0.307) ( 0.00, 0.00, 0.00)
182: electro ( 0.104, -1.037, 0.435) ( 0.104, -1.037, 0.435) ( 0.00, 0.00, 0.00)
182: 18 ( -0.002, -0.001, 0.010) ( -0.012, -0.006, 0.011) ( 0.00, 0.00, 0.00)
182: bond ( 0.172, 0.436, -2.694) ( 0.172, 0.436, -2.691) ( 0.00, 0.00, 0.13)
182: angle ( 0.012, 0.006, 0.002) ( 0.012, 0.006, 0.002) ( 0.00, 0.00, 0.00)
182: strbnd ( -0.076, -0.152, 0.941) ( -0.076, -0.152, 0.941) ( 0.00, 0.00, 0.00)
182: torsion ( 0.138, 0.082, 0.022) ( 0.138, 0.082, 0.022) ( 0.00, 0.00, 0.00)
182: oop ( 0.066, 0.040, 0.011) ( 0.055, 0.033, 0.009) ( 0.07, 0.03, 0.00)
182: vdw ( -0.039, -0.117, 0.755) ( -0.039, -0.117, 0.755) ( 0.00, 0.00, 0.00)
182: electro ( -0.275, -0.295, 0.974) ( -0.275, -0.295, 0.974) ( 0.00, 0.00, 0.00)
182: 19 ( -0.010, 0.002, 0.007) ( -0.018, -0.002, 0.007) ( 0.01, 0.00, 0.00)
182: bond ( 1.319, -1.740, -1.572) ( 1.320, -1.739, -1.570) ( 0.07, 0.09, 0.08)
182: angle ( -0.010, 0.055, -0.071) ( -0.010, 0.056, -0.070) ( 0.00, 0.00, 0.00)
182: strbnd ( -0.440, 0.556, 0.528) ( -0.440, 0.556, 0.528) ( 0.00, 0.00, 0.00)
182: torsion ( 0.286, 0.174, 0.048) ( 0.286, 0.174, 0.048) ( 0.01, 0.00, 0.00)
182: oop ( 0.057, 0.035, 0.009) ( 0.048, 0.029, 0.008) ( 0.05, 0.02, 0.00)
182: vdw ( -0.364, 0.499, 0.452) ( -0.364, 0.499, 0.452) ( 0.00, 0.00, 0.00)
182: electro ( -0.858, 0.422, 0.612) ( -0.858, 0.422, 0.612) ( 0.00, 0.00, 0.00)
182: 20 ( -0.011, 0.019, -0.003) ( -0.022, 0.014, -0.004) ( 0.01, 0.01, 0.00)
182: bond ( 1.065, -1.923, 0.931) ( 1.066, -1.921, 0.932) ( 0.07, 0.13, 0.05)
182: angle ( 0.816, -0.719, -2.417) ( 0.816, -0.719, -2.416) ( 0.01, 0.00, 0.02)
182: strbnd ( -0.179, 0.321, -0.263) ( -0.179, 0.321, -0.263) ( 0.00, 0.00, 0.00)
182: torsion ( 1.157, 0.723, 0.167) ( 1.157, 0.723, 0.167) ( 0.02, 0.01, 0.00)
182: oop ( 0.072, 0.045, 0.011) ( 0.060, 0.037, 0.009) ( 0.09, 0.03, 0.00)
182: vdw ( -1.141, 1.967, 4.393) ( -1.141, 1.967, 4.393) ( 0.00, 0.00, 0.00)
182: electro ( -1.800, -0.394, -2.826) ( -1.800, -0.394, -2.826) ( 0.00, 0.00, 0.00)
182: 21 ( -0.002, -0.005, -0.023) ( -0.001, -0.004, -0.021) ( 0.00, 0.00, 0.01)
182: bond ( 1.444, -1.170, -2.502) ( 1.445, -1.169, -2.500) ( 0.05, 0.04, 0.09)
182: angle ( -2.245, -3.938, 0.544) ( -2.244, -3.937, 0.544) ( 0.02, 0.01, 0.01)
182: strbnd ( -0.862, 0.401, -0.476) ( -0.862, 0.401, -0.476) ( 0.00, 0.00, 0.00)
182: torsion ( -1.116, -0.117, -0.590) ( -1.116, -0.117, -0.590) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( 2.776, 4.819, 3.001) ( 2.776, 4.819, 3.001) ( 0.00, 0.00, 0.00)
182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 22 ( -0.015, 0.012, -0.030) ( -0.014, 0.013, -0.028) ( 0.00, 0.00, 0.01)
182: bond ( 0.154, -0.044, 0.213) ( 0.155, -0.044, 0.215) ( 0.02, 0.00, 0.05)
182: angle ( -3.150, 0.346, 2.340) ( -3.150, 0.346, 2.340) ( 0.01, 0.02, 0.01)
182: strbnd ( -1.019, 0.402, -1.027) ( -1.019, 0.402, -1.027) ( 0.00, 0.00, 0.00)
182: torsion ( 1.025, -0.593, -0.859) ( 1.025, -0.593, -0.859) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( 2.975, -0.099, -0.696) ( 2.975, -0.099, -0.696) ( 0.00, 0.00, 0.00)
182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 23 ( -0.002, -0.007, -0.010) ( -0.000, -0.006, -0.007) ( 0.00, 0.00, 0.00)
182: bond ( -0.844, 0.674, 1.498) ( -0.843, 0.674, 1.500) ( 0.06, 0.03, 0.15)
179: 1 ( 6.021, -8.841, 15.336) ( 6.025, -8.837, 15.339) ( 0.07, 0.04, 0.02)
179: bond ( 13.697, -19.381, 33.622) ( 13.700, -19.379, 33.624) ( 0.02, 0.02, 0.01)
179: angle ( -4.188, 5.759, -9.944) ( -4.187, 5.761, -9.942) ( 0.03, 0.02, 0.02)
179: strbnd ( -3.294, 4.646, -8.104) ( -3.295, 4.645, -8.105) ( 0.02, 0.01, 0.01)
179: torsion ( -0.194, 0.135, -0.238) ( -0.194, 0.135, -0.238) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 2 ( -9.933, -2.704, 4.639) ( -9.929, -2.699, 4.644) ( 0.04, 0.19, 0.11)
179: bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00)
179: angle ( -5.431, -2.186, 3.739) ( -5.429, -2.184, 3.741) ( 0.03, 0.08, 0.04)
179: strbnd ( 4.098, -2.031, 3.530) ( 4.097, -2.031, 3.529) ( 0.04, 0.02, 0.01)
179: torsion ( 0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 3 ( 3.813, 8.396, 5.795) ( 3.819, 8.400, 5.800) ( 0.14, 0.05, 0.09)
179: bond ( 4.362, 12.392, -0.017) ( 4.366, 12.395, -0.013) ( 0.09, 0.03, 0.01)
179: angle ( 3.888, 4.351, 3.744) ( 3.890, 4.353, 3.746) ( 0.05, 0.04, 0.04)
179: strbnd ( 0.568, -4.531, 3.529) ( 0.568, -4.532, 3.529) ( 0.03, 0.03, 0.01)
179: torsion ( 0.479, -0.170, 0.882) ( 0.479, -0.170, 0.882) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 4 ( 3.726, -9.185, -4.409) ( 3.731, -9.180, -4.405) ( 0.14, 0.05, 0.09)
179: bond ( 4.377, -6.197, -10.754) ( 4.381, -6.194, -10.751) ( 0.09, 0.06, 0.03)
179: angle ( 3.836, -5.397, -1.958) ( 3.837, -5.396, -1.956) ( 0.05, 0.03, 0.09)
179: strbnd ( 0.555, -0.774, 5.727) ( 0.555, -0.774, 5.725) ( 0.03, 0.04, 0.02)
179: torsion ( 0.478, -0.675, 0.585) ( 0.478, -0.675, 0.585) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 5 ( -2.313, 28.066, 0.105) ( -2.312, 28.068, 0.106) ( 0.04, 0.01, 0.01)
179: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00)
179: angle ( 1.760, 0.623, -0.007) ( 1.760, 0.623, -0.006) ( 0.03, 0.00, 0.00)
179: strbnd ( -1.908, -0.349, 0.000) ( -1.908, -0.349, 0.000) ( 0.00, 0.00, 0.00)
179: torsion ( -0.000, 0.000, 0.152) ( 0.000, 0.000, 0.152) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 6 ( -9.233, -13.275, 23.034) ( -9.232, -13.274, 23.036) ( 0.01, 0.01, 0.01)
179: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01)
179: angle ( 1.828, -0.303, 0.571) ( 1.829, -0.302, 0.572) ( 0.02, 0.01, 0.01)
179: strbnd ( -1.910, 0.171, -0.295) ( -1.910, 0.171, -0.295) ( 0.00, 0.00, 0.00)
182: angle ( 0.780, 0.980, -0.002) ( 0.780, 0.980, -0.002) ( 0.03, 0.05, 0.00)
182: strbnd ( -0.246, 0.126, -0.182) ( -0.246, 0.126, -0.182) ( 0.00, 0.00, 0.00)
182: torsion ( -1.955, -0.263, -0.980) ( -1.955, -0.263, -0.980) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( 2.263, -1.523, -0.342) ( 2.263, -1.523, -0.342) ( 0.00, 0.00, 0.00)
182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 24 ( 0.008, -0.004, -0.001) ( 0.009, -0.001, -0.001) ( 0.00, 0.00, 0.00)
182: bond ( 0.400, -1.579, 0.234) ( 0.400, -1.576, 0.235) ( 0.01, 0.20, 0.00)
182: angle ( -0.974, 0.080, 2.199) ( -0.974, 0.080, 2.199) ( 0.05, 0.00, 0.02)
182: strbnd ( -0.565, 0.621, -0.074) ( -0.565, 0.621, -0.074) ( 0.00, 0.00, 0.00)
182: torsion ( -0.236, -0.429, -2.483) ( -0.236, -0.429, -2.483) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( 1.383, 1.303, 0.122) ( 1.383, 1.303, 0.122) ( 0.00, 0.00, 0.00)
182: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 25 ( -0.003, 0.003, 0.000) ( -0.001, 0.003, 0.003) ( 0.00, 0.00, 0.00)
182: bond ( -0.527, 0.046, -0.630) ( -0.526, 0.046, -0.628) ( 0.07, 0.00, 0.13)
182: angle ( -0.726, -0.901, 0.541) ( -0.725, -0.901, 0.541) ( 0.02, 0.04, 0.01)
182: strbnd ( -0.277, -0.238, 0.153) ( -0.277, -0.238, 0.153) ( 0.00, 0.00, 0.00)
182: torsion ( 0.187, -0.339, -0.181) ( 0.187, -0.338, -0.181) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( 1.340, 1.434, 0.118) ( 1.340, 1.434, 0.118) ( 0.00, 0.00, 0.00)
182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 26 ( 0.006, -0.002, -0.020) ( 0.007, -0.001, -0.018) ( 0.00, 0.00, 0.01)
182: bond ( -0.838, 0.546, 1.494) ( -0.837, 0.547, 1.496) ( 0.06, 0.02, 0.16)
182: angle ( -0.275, -2.955, 0.926) ( -0.274, -2.954, 0.926) ( 0.01, 0.02, 0.01)
182: strbnd ( -0.022, -0.439, -0.536) ( -0.022, -0.439, -0.536) ( 0.00, 0.00, 0.00)
182: torsion ( -1.106, 1.318, -1.100) ( -1.106, 1.318, -1.100) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( 2.246, 1.528, -0.804) ( 2.246, 1.528, -0.804) ( 0.00, 0.00, 0.00)
182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: ok 6 # gradients
182: ok 7 # energy
182: ----------------------------------------------------------------------------------------
182:
182: VALIDATE GRADIENTS : fizgok.xyz
182:
182:
182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
182: ----------------------------------------------------------------------------------------
181: 1 ( 6.021, -8.841, 15.336) ( 6.025, -8.837, 15.339) ( 0.07, 0.04, 0.02)
181: bond ( 13.697, -19.381, 33.622) ( 13.700, -19.379, 33.624) ( 0.02, 0.02, 0.01)
181: angle ( -4.188, 5.759, -9.944) ( -4.187, 5.761, -9.942) ( 0.03, 0.02, 0.02)
181: strbnd ( -3.294, 4.646, -8.104) ( -3.295, 4.645, -8.105) ( 0.02, 0.01, 0.01)
181: torsion ( -0.194, 0.135, -0.238) ( -0.194, 0.135, -0.238) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 2 ( -9.933, -2.704, 4.639) ( -9.929, -2.699, 4.644) ( 0.04, 0.19, 0.11)
181: bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00)
181: angle ( -5.431, -2.186, 3.739) ( -5.429, -2.184, 3.741) ( 0.03, 0.08, 0.04)
181: strbnd ( 4.098, -2.031, 3.530) ( 4.097, -2.031, 3.529) ( 0.04, 0.02, 0.01)
181: torsion ( -0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 3 ( 3.813, 8.396, 5.795) ( 3.819, 8.400, 5.800) ( 0.14, 0.05, 0.09)
181: bond ( 4.362, 12.392, -0.017) ( 4.366, 12.395, -0.013) ( 0.09, 0.03, 0.01)
181: angle ( 3.888, 4.351, 3.744) ( 3.890, 4.353, 3.746) ( 0.05, 0.04, 0.04)
181: strbnd ( 0.568, -4.531, 3.529) ( 0.568, -4.532, 3.529) ( 0.03, 0.03, 0.01)
181: torsion ( 0.479, -0.170, 0.882) ( 0.479, -0.170, 0.882) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 4 ( 3.726, -9.185, -4.409) ( 3.731, -9.180, -4.405) ( 0.14, 0.05, 0.09)
181: bond ( 4.377, -6.197, -10.754) ( 4.381, -6.194, -10.751) ( 0.09, 0.06, 0.03)
181: angle ( 3.836, -5.397, -1.958) ( 3.837, -5.396, -1.956) ( 0.05, 0.03, 0.09)
181: strbnd ( 0.555, -0.774, 5.727) ( 0.555, -0.774, 5.725) ( 0.03, 0.04, 0.02)
181: torsion ( 0.478, -0.675, 0.585) ( 0.478, -0.675, 0.585) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 5 ( -2.313, 28.066, 0.105) ( -2.312, 28.068, 0.106) ( 0.04, 0.01, 0.01)
181: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00)
181: angle ( 1.760, 0.623, -0.007) ( 1.760, 0.623, -0.006) ( 0.03, 0.00, 0.00)
181: strbnd ( -1.908, -0.349, 0.000) ( -1.908, -0.349, 0.000) ( 0.00, 0.00, 0.00)
181: torsion ( 0.000, 0.000, 0.152) ( 0.000, 0.000, 0.152) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 6 ( -9.233, -13.275, 23.034) ( -9.232, -13.274, 23.036) ( 0.01, 0.01, 0.01)
181: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01)
181: angle ( 1.828, -0.303, 0.571) ( 1.829, -0.302, 0.572) ( 0.02, 0.01, 0.01)
181: strbnd ( -1.910, 0.171, -0.295) ( -1.910, 0.171, -0.295) ( 0.00, 0.00, 0.00)
183: 1 ( 2.140, -0.166, 0.754) ( 2.145, -0.160, 0.760) ( 0.24, 0.10, 0.43)
183: bond ( -4.893, 2.856, -3.005) ( -4.889, 2.861, -3.000) ( 0.09, 0.16, 0.15)
183: angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06)
183: strbnd ( 0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04)
183: torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00)
183: electro ( -0.570, 0.183, -0.250) ( -0.570, 0.183, -0.250) ( 0.00, 0.00, 0.00)
183: 2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62)
183: bond ( 7.306, -2.470, 3.157) ( 7.312, -2.468, 3.158) ( 0.07, 0.08, 0.02)
183: angle ( 2.892, 8.647, -4.003) ( 2.893, 8.648, -4.002) ( 0.01, 0.02, 0.01)
183: strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00)
183: torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01)
183: oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48)
183: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02)
183: bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00)
183: angle ( -5.704, 0.511, -1.299) ( -5.703, 0.511, -1.299) ( 0.01, 0.00, 0.04)
183: strbnd ( -0.435, 0.449, -0.226) ( -0.435, 0.449, -0.226) ( 0.00, 0.00, 0.00)
183: torsion ( -0.156, -0.037, 0.231) ( -0.156, -0.037, 0.231) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 6.326, -2.115, 0.844) ( 6.326, -2.115, 0.844) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 4 ( -0.154, -0.035, 0.283) ( -0.151, -0.034, 0.284) ( 0.04, 0.00, 0.03)
183: bond ( -0.518, -0.212, 0.225) ( -0.515, -0.211, 0.226) ( 0.13, 0.01, 0.01)
183: angle ( 0.309, -0.045, 0.666) ( 0.310, -0.044, 0.666) ( 0.01, 0.00, 0.03)
183: strbnd ( -0.108, 0.417, -0.398) ( -0.108, 0.418, -0.398) ( 0.00, 0.00, 0.00)
183: torsion ( -0.012, -0.211, -0.225) ( -0.012, -0.211, -0.225) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 0.175, 0.014, 0.016) ( 0.175, 0.014, 0.016) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 5 ( -0.220, -0.180, -0.107) ( -0.219, -0.179, -0.104) ( 0.01, 0.01, 0.04)
183: bond ( 0.005, -0.076, -0.456) ( 0.005, -0.076, -0.453) ( 0.00, 0.00, 0.15)
183: angle ( -1.188, -0.996, 0.154) ( -1.187, -0.996, 0.154) ( 0.05, 0.05, 0.00)
183: strbnd ( -0.441, 0.249, -0.473) ( -0.441, 0.249, -0.473) ( 0.00, 0.00, 0.00)
183: torsion ( 0.429, 0.568, -0.091) ( 0.429, 0.568, -0.091) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 0.975, 0.076, 0.758) ( 0.975, 0.076, 0.758) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 6 ( 0.815, 1.141, -0.215) ( 0.856, 1.101, -0.316) ( 3.35, 3.49, 2.17)
183: bond ( -0.770, -0.798, 0.110) ( -0.761, -0.793, 0.112) ( 0.74, 0.41, 0.02)
183: angle ( -6.533, -4.058, -0.587) ( -6.531, -4.056, -0.587) ( 0.02, 0.05, 0.02)
183: strbnd ( 13.048, 4.199, 2.149) ( 13.046, 4.199, 2.149) ( 0.02, 0.01, 0.01)
180: 1 ( 0.075, 0.147, -0.085) ( 0.082, 0.159, -0.080) ( 0.05, 0.19, 0.04)
180: bond ( -7.838, -3.903, -3.643) ( -7.834, -3.894, -3.639) ( 0.06, 0.21, 0.11)
180: angle ( 7.377, -14.044, 12.273) ( 7.380, -14.042, 12.275) ( 0.04, 0.02, 0.02)
180: strbnd ( 0.657, 1.642, -0.343) ( 0.656, 1.641, -0.344) ( 0.08, 0.06, 0.04)
180: torsion ( -0.045, 0.673, -0.372) ( -0.045, 0.673, -0.371) ( 0.00, 0.01, 0.00)
180: oop ( -0.007, -0.027, 0.009) ( -0.007, -0.024, 0.008) ( 0.00, 0.01, 0.00)
180: vdw ( -0.525, -6.965, 3.135) ( -0.525, -6.965, 3.135) ( 0.00, 0.00, 0.00)
180: electro ( 0.455, 22.771, -11.143) ( 0.455, 22.771, -11.143) ( 0.00, 0.00, 0.00)
180: 2 ( 1.636, -0.294, 0.523) ( 1.645, -0.288, 0.526) ( 0.60, 0.19, 0.15)
180: bond (-11.204, 8.407, 18.715) (-11.196, 8.408, 18.718) ( 0.07, 0.01, 0.02)
180: angle ( 0.078, 5.582, 5.314) ( 0.080, 5.582, 5.316) ( 0.01, 0.01, 0.04)
180: strbnd ( 14.683, -10.263, -21.918) ( 14.682, -10.263, -21.919) ( 0.01, 0.00, 0.00)
180: torsion ( 0.150, 0.067, -0.035) ( 0.150, 0.067, -0.035) ( 0.00, 0.00, 0.00)
180: oop ( -0.011, -0.041, 0.013) ( -0.010, -0.036, 0.012) ( 0.00, 0.02, 0.00)
180: vdw ( -1.009, -4.181, -1.167) ( -1.009, -4.181, -1.167) ( 0.00, 0.00, 0.00)
180: electro ( -1.053, 0.135, -0.399) ( -1.053, 0.135, -0.399) ( 0.00, 0.00, 0.00)
180: 3 ( -1.196, -0.099, -1.352) ( -1.194, -0.124, -1.338) ( 0.11, 0.25, 1.02)
180: bond ( -4.431, 5.571, 14.123) ( -4.424, 5.572, 14.127) ( 0.17, 0.01, 0.03)
180: angle ( 2.807, -2.317, -5.897) ( 2.808, -2.317, -5.895) ( 0.05, 0.01, 0.04)
180: strbnd ( -0.396, -3.222, -10.930) ( -0.396, -3.222, -10.931) ( 0.03, 0.00, 0.01)
180: torsion ( 0.009, 0.024, -0.016) ( 0.009, 0.024, -0.016) ( 0.00, 0.00, 0.00)
180: oop ( 0.040, 0.151, -0.046) ( 0.033, 0.124, -0.038) ( 0.03, 0.41, 0.04)
180: vdw ( -1.180, -0.564, -1.315) ( -1.180, -0.564, -1.315) ( 0.00, 0.00, 0.00)
180: electro ( 1.956, 0.259, 2.729) ( 1.956, 0.259, 2.729) ( 0.00, 0.00, 0.00)
180: 4 ( -0.453, 0.371, 0.817) ( -0.453, 0.347, 0.833) ( 0.03, 0.90, 1.31)
180: bond ( 11.836, -5.927, -8.661) ( 11.841, -5.926, -8.655) ( 0.04, 0.01, 0.08)
180: angle ( -4.489, 2.870, 4.414) ( -4.487, 2.870, 4.415) ( 0.05, 0.01, 0.03)
180: strbnd ( -9.187, 3.979, 4.504) ( -9.187, 3.979, 4.504) ( 0.01, 0.00, 0.01)
180: torsion ( -0.003, 0.015, 0.000) ( -0.003, 0.016, 0.000) ( 0.00, 0.00, 0.00)
180: oop ( 0.040, 0.146, -0.047) ( 0.033, 0.121, -0.038) ( 0.03, 0.38, 0.04)
180: vdw ( -1.795, -0.128, -0.448) ( -1.795, -0.128, -0.448) ( 0.00, 0.00, 0.00)
180: electro ( 3.145, -0.584, 1.055) ( 3.145, -0.584, 1.055) ( 0.00, 0.00, 0.00)
180: 5 ( -0.041, 0.004, 0.038) ( -0.035, 0.010, 0.045) ( 0.02, 0.00, 0.03)
180: bond ( 13.675, -9.287, -16.484) ( 13.679, -9.286, -16.477) ( 0.03, 0.01, 0.04)
180: angle ( 6.589, 0.956, -3.854) ( 6.590, 0.957, -3.852) ( 0.03, 0.06, 0.04)
180: strbnd (-16.570, 11.056, 19.409) (-16.571, 11.055, 19.409) ( 0.01, 0.00, 0.00)
180: torsion ( 0.066, 0.138, 0.084) ( 0.066, 0.138, 0.084) ( 0.00, 0.01, 0.00)
180: oop ( -0.010, -0.039, 0.012) ( -0.009, -0.035, 0.011) ( 0.00, 0.02, 0.00)
180: vdw ( -3.074, -2.716, 1.743) ( -3.074, -2.716, 1.743) ( 0.00, 0.00, 0.00)
180: electro ( -0.716, -0.103, -0.873) ( -0.716, -0.103, -0.873) ( 0.00, 0.00, 0.00)
180: 6 ( 0.013, -0.004, -0.008) ( 0.016, 0.001, -0.008) ( 0.00, 0.00, 0.00)
180: bond ( 11.948, -5.575, -8.525) ( 11.950, -5.574, -8.524) ( 0.01, 0.01, 0.01)
180: angle ( -0.801, -0.056, -1.086) ( -0.801, -0.057, -1.085) ( 0.01, 0.00, 0.03)
180: strbnd (-17.035, 8.265, 13.244) (-17.035, 8.265, 13.244) ( 0.00, 0.00, 0.00)
183: torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01)
183: oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20)
183: vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 7 ( -2.349, 0.240, -0.842) ( -2.356, 0.262, -0.794) ( 0.32, 0.54, 4.02)
183: bond ( -1.232, 0.565, -0.626) ( -1.226, 0.566, -0.625) ( 0.52, 0.08, 0.10)
183: angle ( -0.414, -0.699, 0.179) ( -0.414, -0.698, 0.179) ( 0.01, 0.04, 0.00)
183: strbnd ( -1.351, 0.487, -0.628) ( -1.351, 0.487, -0.628) ( 0.01, 0.00, 0.00)
183: torsion ( -0.063, 0.092, 0.208) ( -0.063, 0.092, 0.208) ( 0.00, 0.00, 0.00)
183: oop ( 0.065, -0.095, -0.213) ( 0.051, -0.074, -0.167) ( 0.09, 0.19, 0.98)
183: vdw ( -0.079, 0.007, -0.027) ( -0.079, 0.007, -0.027) ( 0.00, 0.00, 0.00)
183: electro ( 0.727, -0.117, 0.266) ( 0.727, -0.117, 0.266) ( 0.00, 0.00, 0.00)
183: 8 ( 0.435, -0.189, 0.589) ( 0.427, -0.172, 0.621) ( 0.38, 0.32, 1.92)
183: bond ( 0.028, -0.862, 0.394) ( 0.028, -0.860, 0.395) ( 0.00, 0.24, 0.02)
183: angle ( 8.772, 1.272, 2.136) ( 8.772, 1.272, 2.136) ( 0.01, 0.00, 0.00)
183: strbnd ( -0.253, 1.856, -0.912) ( -0.253, 1.856, -0.912) ( 0.00, 0.00, 0.00)
183: torsion ( 0.061, -0.089, -0.197) ( 0.061, -0.089, -0.197) ( 0.00, 0.00, 0.00)
183: oop ( 0.065, -0.096, -0.213) ( 0.055, -0.081, -0.181) ( 0.06, 0.14, 0.68)
183: vdw ( -8.081, -2.204, -0.604) ( -8.081, -2.204, -0.604) ( 0.00, 0.00, 0.00)
183: electro ( -0.157, -0.066, -0.016) ( -0.157, -0.066, -0.016) ( 0.00, 0.00, 0.00)
183: ok 8 # gradients
183: ok 9 # energy
183: ----------------------------------------------------------------------------------------
183:
183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr
183:
183:
183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
183: ----------------------------------------------------------------------------------------
179: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 7 ( -2.162, -14.129, -24.316) ( -2.161, -14.129, -24.314) ( 0.04, 0.01, 0.01)
179: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01)
179: angle ( 1.840, -0.299, -0.578) ( 1.840, -0.299, -0.578) ( 0.02, 0.01, 0.01)
179: strbnd ( -1.909, 0.172, 0.297) ( -1.909, 0.172, 0.297) ( 0.00, 0.00, 0.00)
179: torsion ( -0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 8 ( 27.568, -1.841, -1.569) ( 27.570, -1.840, -1.569) ( 0.01, 0.04, 0.04)
179: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00)
179: angle ( -0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00)
179: strbnd ( 0.304, 1.915, -0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00)
179: torsion ( -0.000, -0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 9 (-11.584, 11.851, 21.981) (-11.583, 11.852, 21.983) ( 0.01, 0.01, 0.01)
179: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01)
179: angle ( -0.885, -1.619, 0.574) ( -0.885, -1.619, 0.574) ( 0.03, 0.02, 0.01)
179: strbnd ( 0.798, 1.743, -0.296) ( 0.798, 1.743, -0.296) ( 0.00, 0.00, 0.00)
179: torsion ( -0.382, 0.135, -0.234) ( -0.382, 0.135, -0.234) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 10 (-10.930, 9.420, -22.678) (-10.929, 9.421, -22.676) ( 0.01, 0.01, 0.01)
179: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01)
179: angle ( -0.882, -1.631, -0.581) ( -0.882, -1.630, -0.581) ( 0.03, 0.02, 0.01)
179: strbnd ( 0.799, 1.742, 0.299) ( 0.799, 1.742, 0.299) ( 0.00, 0.00, 0.00)
179: torsion ( 0.001, -0.000, -0.001) ( 0.001, -0.000, -0.001) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 11 ( 27.570, 2.262, 0.809) ( 27.573, 2.263, 0.809) ( 0.01, 0.03, 0.05)
179: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00)
179: angle ( 0.001, 0.926, 1.618) ( 0.001, 0.926, 1.618) ( 0.00, 0.04, 0.03)
179: strbnd ( 0.305, -0.958, -1.660) ( 0.305, -0.958, -1.660) ( 0.00, 0.00, 0.00)
179: torsion ( -0.000, 0.407, -0.235) ( -0.000, 0.407, -0.235) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 12 (-10.972, 14.917, -19.519) (-10.971, 14.918, -19.517) ( 0.01, 0.01, 0.01)
182: 1 ( 0.075, 0.147, -0.085) ( 0.082, 0.159, -0.080) ( 0.05, 0.19, 0.04)
182: bond ( -7.838, -3.903, -3.643) ( -7.834, -3.894, -3.639) ( 0.06, 0.21, 0.11)
182: angle ( 7.377, -14.044, 12.273) ( 7.380, -14.042, 12.275) ( 0.04, 0.02, 0.02)
182: strbnd ( 0.657, 1.642, -0.343) ( 0.656, 1.641, -0.344) ( 0.08, 0.06, 0.04)
182: torsion ( -0.045, 0.673, -0.372) ( -0.045, 0.673, -0.371) ( 0.00, 0.01, 0.00)
182: oop ( -0.007, -0.027, 0.009) ( -0.007, -0.024, 0.008) ( 0.00, 0.01, 0.00)
182: vdw ( -0.525, -6.965, 3.135) ( -0.525, -6.965, 3.135) ( 0.00, 0.00, 0.00)
182: electro ( 0.455, 22.771, -11.143) ( 0.455, 22.771, -11.143) ( 0.00, 0.00, 0.00)
182: 2 ( 1.636, -0.294, 0.523) ( 1.645, -0.288, 0.526) ( 0.60, 0.19, 0.15)
182: bond (-11.204, 8.407, 18.715) (-11.196, 8.408, 18.718) ( 0.07, 0.01, 0.02)
182: angle ( 0.078, 5.582, 5.314) ( 0.080, 5.582, 5.316) ( 0.01, 0.01, 0.04)
182: strbnd ( 14.683, -10.263, -21.918) ( 14.682, -10.263, -21.919) ( 0.01, 0.00, 0.00)
182: torsion ( 0.150, 0.067, -0.035) ( 0.150, 0.067, -0.035) ( 0.00, 0.00, 0.00)
182: oop ( -0.011, -0.041, 0.013) ( -0.010, -0.036, 0.012) ( 0.00, 0.02, 0.00)
182: vdw ( -1.009, -4.181, -1.167) ( -1.009, -4.181, -1.167) ( 0.00, 0.00, 0.00)
182: electro ( -1.053, 0.135, -0.399) ( -1.053, 0.135, -0.399) ( 0.00, 0.00, 0.00)
182: 3 ( -1.196, -0.099, -1.352) ( -1.194, -0.124, -1.338) ( 0.11, 0.25, 1.02)
182: bond ( -4.431, 5.571, 14.123) ( -4.424, 5.572, 14.127) ( 0.17, 0.01, 0.03)
182: angle ( 2.807, -2.317, -5.897) ( 2.808, -2.317, -5.895) ( 0.05, 0.01, 0.04)
182: strbnd ( -0.396, -3.222, -10.930) ( -0.396, -3.222, -10.931) ( 0.03, 0.00, 0.01)
182: torsion ( 0.009, 0.024, -0.016) ( 0.009, 0.024, -0.016) ( 0.00, 0.00, 0.00)
182: oop ( 0.040, 0.151, -0.046) ( 0.033, 0.124, -0.038) ( 0.03, 0.41, 0.04)
182: vdw ( -1.180, -0.564, -1.315) ( -1.180, -0.564, -1.315) ( 0.00, 0.00, 0.00)
182: electro ( 1.956, 0.259, 2.729) ( 1.956, 0.259, 2.729) ( 0.00, 0.00, 0.00)
182: 4 ( -0.453, 0.371, 0.817) ( -0.453, 0.347, 0.833) ( 0.03, 0.90, 1.31)
182: bond ( 11.836, -5.927, -8.661) ( 11.841, -5.926, -8.655) ( 0.04, 0.01, 0.08)
182: angle ( -4.489, 2.870, 4.414) ( -4.487, 2.870, 4.415) ( 0.05, 0.01, 0.03)
182: strbnd ( -9.187, 3.979, 4.504) ( -9.187, 3.979, 4.504) ( 0.01, 0.00, 0.01)
182: torsion ( -0.003, 0.015, 0.000) ( -0.003, 0.016, 0.000) ( 0.00, 0.00, 0.00)
182: oop ( 0.040, 0.146, -0.047) ( 0.033, 0.121, -0.038) ( 0.03, 0.38, 0.04)
182: vdw ( -1.795, -0.128, -0.448) ( -1.795, -0.128, -0.448) ( 0.00, 0.00, 0.00)
182: electro ( 3.145, -0.584, 1.055) ( 3.145, -0.584, 1.055) ( 0.00, 0.00, 0.00)
182: 5 ( -0.041, 0.004, 0.038) ( -0.035, 0.010, 0.045) ( 0.02, 0.00, 0.03)
182: bond ( 13.675, -9.287, -16.484) ( 13.679, -9.286, -16.477) ( 0.03, 0.01, 0.04)
182: angle ( 6.589, 0.956, -3.854) ( 6.590, 0.957, -3.852) ( 0.03, 0.06, 0.04)
182: strbnd (-16.570, 11.056, 19.409) (-16.571, 11.055, 19.409) ( 0.01, 0.00, 0.00)
182: torsion ( 0.066, 0.138, 0.084) ( 0.066, 0.138, 0.084) ( 0.00, 0.01, 0.00)
182: oop ( -0.010, -0.039, 0.012) ( -0.009, -0.035, 0.011) ( 0.00, 0.02, 0.00)
182: vdw ( -3.074, -2.716, 1.743) ( -3.074, -2.716, 1.743) ( 0.00, 0.00, 0.00)
182: electro ( -0.716, -0.103, -0.873) ( -0.716, -0.103, -0.873) ( 0.00, 0.00, 0.00)
182: 6 ( 0.013, -0.004, -0.008) ( 0.016, 0.001, -0.008) ( 0.00, 0.00, 0.00)
182: bond ( 11.948, -5.575, -8.525) ( 11.950, -5.574, -8.524) ( 0.01, 0.01, 0.01)
182: angle ( -0.801, -0.056, -1.086) ( -0.801, -0.057, -1.085) ( 0.01, 0.00, 0.03)
182: strbnd (-17.035, 8.265, 13.244) (-17.035, 8.265, 13.244) ( 0.00, 0.00, 0.00)
181: torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 7 ( -2.162, -14.129, -24.316) ( -2.161, -14.129, -24.314) ( 0.04, 0.01, 0.01)
181: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01)
181: angle ( 1.840, -0.299, -0.578) ( 1.840, -0.299, -0.578) ( 0.02, 0.01, 0.01)
181: strbnd ( -1.909, 0.172, 0.297) ( -1.909, 0.172, 0.297) ( 0.00, 0.00, 0.00)
181: torsion ( 0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 8 ( 27.568, -1.841, -1.569) ( 27.570, -1.840, -1.569) ( 0.01, 0.04, 0.04)
181: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00)
181: angle ( -0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00)
181: strbnd ( 0.304, 1.915, -0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00)
181: torsion ( -0.000, -0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 9 (-11.584, 11.851, 21.981) (-11.583, 11.852, 21.983) ( 0.01, 0.01, 0.01)
181: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01)
181: angle ( -0.885, -1.619, 0.574) ( -0.885, -1.619, 0.574) ( 0.03, 0.02, 0.01)
181: strbnd ( 0.798, 1.743, -0.296) ( 0.798, 1.743, -0.296) ( 0.00, 0.00, 0.00)
181: torsion ( -0.382, 0.135, -0.234) ( -0.382, 0.135, -0.234) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 10 (-10.930, 9.420, -22.678) (-10.929, 9.421, -22.676) ( 0.01, 0.01, 0.01)
181: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01)
181: angle ( -0.882, -1.631, -0.581) ( -0.882, -1.630, -0.581) ( 0.03, 0.02, 0.01)
181: strbnd ( 0.799, 1.742, 0.299) ( 0.799, 1.742, 0.299) ( 0.00, 0.00, 0.00)
181: torsion ( 0.001, -0.000, -0.001) ( 0.001, -0.000, -0.001) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 11 ( 27.570, 2.262, 0.809) ( 27.573, 2.263, 0.809) ( 0.01, 0.03, 0.05)
181: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00)
181: angle ( 0.001, 0.926, 1.618) ( 0.001, 0.926, 1.618) ( 0.00, 0.04, 0.03)
181: strbnd ( 0.305, -0.958, -1.660) ( 0.305, -0.958, -1.660) ( 0.00, 0.00, 0.00)
181: torsion ( -0.000, 0.407, -0.235) ( -0.000, 0.407, -0.235) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 12 (-10.972, 14.917, -19.519) (-10.971, 14.918, -19.517) ( 0.01, 0.01, 0.01)
179: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01)
179: angle ( -0.889, 1.308, 1.118) ( -0.889, 1.309, 1.119) ( 0.03, 0.03, 0.02)
179: strbnd ( 0.798, -1.129, -1.364) ( 0.798, -1.129, -1.364) ( 0.00, 0.00, 0.00)
179: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 13 (-11.601, -24.965, 0.763) (-11.600, -24.963, 0.763) ( 0.01, 0.01, 0.05)
179: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00)
179: angle ( -0.888, 0.315, 1.704) ( -0.887, 0.315, 1.705) ( 0.03, 0.00, 0.03)
179: strbnd ( 0.799, -0.614, -1.659) ( 0.799, -0.614, -1.659) ( 0.00, 0.00, 0.00)
179: torsion ( -0.381, 0.135, -0.233) ( -0.381, 0.135, -0.233) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: ok 10 # gradients
179: ok 11 # energy
179: ----------------------------------------------------------------------------------------
179:
179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr
179:
179:
179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
179: ----------------------------------------------------------------------------------------
181: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01)
181: angle ( -0.889, 1.308, 1.118) ( -0.889, 1.309, 1.119) ( 0.03, 0.03, 0.02)
181: strbnd ( 0.798, -1.129, -1.364) ( 0.798, -1.129, -1.364) ( 0.00, 0.00, 0.00)
181: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 13 (-11.601, -24.965, 0.763) (-11.600, -24.963, 0.763) ( 0.01, 0.01, 0.05)
181: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00)
181: angle ( -0.888, 0.315, 1.704) ( -0.887, 0.315, 1.705) ( 0.03, 0.00, 0.03)
181: strbnd ( 0.799, -0.614, -1.659) ( 0.799, -0.614, -1.659) ( 0.00, 0.00, 0.00)
181: torsion ( -0.381, 0.135, -0.233) ( -0.381, 0.135, -0.233) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: ok 10 # gradients
181: ok 11 # energy
181: ----------------------------------------------------------------------------------------
181:
181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr
181:
181:
181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
181: ----------------------------------------------------------------------------------------
180: torsion ( -0.113, -0.440, 0.129) ( -0.113, -0.440, 0.129) ( 0.00, 0.01, 0.00)
180: oop ( -0.004, -0.017, 0.005) ( -0.003, -0.013, 0.004) ( 0.00, 0.01, 0.00)
180: vdw ( 5.058, -1.595, -0.879) ( 5.058, -1.595, -0.879) ( 0.00, 0.00, 0.00)
180: electro ( 0.961, -0.585, -2.896) ( 0.961, -0.585, -2.896) ( 0.00, 0.00, 0.00)
180: 7 ( 0.004, -0.006, -0.007) ( 0.009, 0.011, -0.010) ( 0.00, 0.01, 0.00)
180: bond ( -1.576, -0.689, -3.698) ( -1.575, -0.689, -3.696) ( 0.02, 0.00, 0.06)
180: angle ( -1.762, 0.781, 0.606) ( -1.762, 0.781, 0.606) ( 0.02, 0.00, 0.00)
180: strbnd ( 3.973, 2.058, 10.392) ( 3.974, 2.058, 10.392) ( 0.00, 0.00, 0.00)
180: torsion ( 0.002, 0.010, -0.003) ( 0.002, 0.010, -0.003) ( 0.00, 0.00, 0.00)
180: oop ( -0.021, -0.079, 0.024) ( -0.017, -0.062, 0.019) ( 0.01, 0.13, 0.01)
180: vdw ( -0.489, -2.014, -7.035) ( -0.489, -2.014, -7.035) ( 0.01, 0.00, 0.00)
180: electro ( -0.123, -0.073, -0.293) ( -0.123, -0.073, -0.293) ( 0.00, 0.00, 0.00)
180: 8 ( -0.014, 0.006, 0.005) ( -0.006, 0.023, 0.000) ( 0.01, 0.01, 0.00)
180: bond ( -3.952, 0.990, -0.369) ( -3.949, 0.990, -0.369) ( 0.06, 0.01, 0.00)
180: angle ( 0.055, -0.510, -1.957) ( 0.055, -0.510, -1.957) ( 0.00, 0.00, 0.02)
180: strbnd ( 10.930, -2.876, 0.597) ( 10.930, -2.875, 0.597) ( 0.00, 0.00, 0.00)
180: torsion ( 0.004, 0.013, -0.005) ( 0.004, 0.013, -0.005) ( 0.00, 0.00, 0.00)
180: oop ( -0.022, -0.078, 0.025) ( -0.017, -0.061, 0.019) ( 0.01, 0.13, 0.01)
180: vdw ( -6.710, 2.400, 1.731) ( -6.710, 2.400, 1.731) ( 0.00, 0.00, 0.01)
180: electro ( -0.319, 0.065, -0.017) ( -0.319, 0.065, -0.017) ( 0.00, 0.00, 0.00)
180: 9 ( 0.001, -0.005, -0.013) ( 0.003, 0.000, -0.012) ( 0.00, 0.00, 0.00)
180: bond ( -4.048, 5.770, 13.996) ( -4.048, 5.770, 13.999) ( 0.00, 0.01, 0.02)
180: angle ( -1.241, 0.257, -0.465) ( -1.241, 0.257, -0.465) ( 0.03, 0.00, 0.00)
180: strbnd ( 6.786, -8.639, -20.325) ( 6.786, -8.639, -20.325) ( 0.00, 0.00, 0.00)
180: torsion ( -0.124, -0.435, 0.144) ( -0.124, -0.435, 0.144) ( 0.00, 0.01, 0.00)
180: oop ( -0.005, -0.018, 0.006) ( -0.004, -0.013, 0.004) ( 0.00, 0.01, 0.00)
180: vdw ( 0.799, 1.425, 5.120) ( 0.799, 1.425, 5.120) ( 0.01, 0.00, 0.00)
180: electro ( -2.167, 1.634, 1.511) ( -2.167, 1.634, 1.511) ( 0.00, 0.00, 0.00)
180: 10 ( -0.041, -0.122, 0.031) ( -0.038, -0.116, 0.034) ( 0.01, 0.07, 0.01)
180: bond ( -3.216, -14.697, 5.117) ( -3.214, -14.692, 5.118) ( 0.06, 0.04, 0.02)
180: angle ( -7.773, 6.823, -8.945) ( -7.771, 6.824, -8.944) ( 0.02, 0.01, 0.01)
180: strbnd ( 6.282, 1.107, 3.899) ( 6.282, 1.107, 3.898) ( 0.01, 0.00, 0.01)
180: torsion ( 0.055, -0.068, 0.073) ( 0.055, -0.068, 0.073) ( 0.00, 0.00, 0.00)
180: oop ( 0.002, -0.001, -0.002) ( 0.001, -0.001, -0.002) ( 0.00, 0.00, 0.00)
180: vdw ( 2.079, 0.861, 1.042) ( 2.079, 0.861, 1.042) ( 0.00, 0.00, 0.00)
180: electro ( 2.530, 5.853, -1.152) ( 2.530, 5.853, -1.152) ( 0.00, 0.00, 0.00)
180: 11 ( -0.148, 0.096, -0.138) ( -0.138, 0.102, -0.133) ( 0.15, 0.06, 0.07)
180: bond ( -2.324, 11.771, -7.579) ( -2.317, 11.777, -7.575) ( 0.31, 0.05, 0.07)
180: angle ( -3.241, -6.144, 0.794) ( -3.239, -6.142, 0.795) ( 0.06, 0.04, 0.10)
180: strbnd ( 3.432, 4.890, -0.026) ( 3.432, 4.889, -0.026) ( 0.02, 0.02, 0.00)
180: torsion ( -0.002, 0.001, 0.002) ( -0.002, 0.001, 0.002) ( 0.00, 0.00, 0.00)
180: oop ( -0.006, 0.004, 0.007) ( -0.005, 0.003, 0.007) ( 0.00, 0.00, 0.00)
180: vdw ( 1.330, -2.187, 2.045) ( 1.330, -2.187, 2.045) ( 0.00, 0.01, 0.00)
180: electro ( 0.662, -8.239, 4.619) ( 0.662, -8.239, 4.619) ( 0.00, 0.00, 0.00)
180: 12 ( 0.104, -0.045, 0.088) ( 0.109, -0.043, 0.092) ( 0.05, 0.01, 0.04)
183: 1 ( 6.021, -8.841, 15.336) ( 6.025, -8.837, 15.339) ( 0.07, 0.04, 0.02)
183: bond ( 13.697, -19.381, 33.622) ( 13.700, -19.379, 33.624) ( 0.02, 0.02, 0.01)
183: angle ( -4.188, 5.759, -9.944) ( -4.187, 5.761, -9.942) ( 0.03, 0.02, 0.02)
183: strbnd ( -3.294, 4.646, -8.104) ( -3.295, 4.645, -8.105) ( 0.02, 0.01, 0.01)
183: torsion ( -0.194, 0.135, -0.238) ( -0.194, 0.135, -0.238) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 2 ( -9.933, -2.704, 4.639) ( -9.929, -2.699, 4.644) ( 0.04, 0.19, 0.11)
183: bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00)
183: angle ( -5.431, -2.186, 3.739) ( -5.429, -2.184, 3.741) ( 0.03, 0.08, 0.04)
183: strbnd ( 4.098, -2.031, 3.530) ( 4.097, -2.031, 3.529) ( 0.04, 0.02, 0.01)
183: torsion ( 0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 3 ( 3.813, 8.396, 5.795) ( 3.819, 8.400, 5.800) ( 0.14, 0.05, 0.09)
183: bond ( 4.362, 12.392, -0.017) ( 4.366, 12.395, -0.013) ( 0.09, 0.03, 0.01)
183: angle ( 3.888, 4.351, 3.744) ( 3.890, 4.353, 3.746) ( 0.05, 0.04, 0.04)
183: strbnd ( 0.568, -4.531, 3.529) ( 0.568, -4.532, 3.529) ( 0.03, 0.03, 0.01)
183: torsion ( 0.479, -0.170, 0.882) ( 0.479, -0.170, 0.882) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 4 ( 3.726, -9.185, -4.409) ( 3.731, -9.180, -4.405) ( 0.14, 0.05, 0.09)
183: bond ( 4.377, -6.197, -10.754) ( 4.381, -6.194, -10.751) ( 0.09, 0.06, 0.03)
183: angle ( 3.836, -5.397, -1.958) ( 3.837, -5.396, -1.956) ( 0.05, 0.03, 0.09)
183: strbnd ( 0.555, -0.774, 5.727) ( 0.555, -0.774, 5.725) ( 0.03, 0.04, 0.02)
183: torsion ( 0.478, -0.675, 0.585) ( 0.478, -0.675, 0.585) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 5 ( -2.313, 28.066, 0.105) ( -2.312, 28.068, 0.106) ( 0.04, 0.01, 0.01)
183: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00)
183: angle ( 1.760, 0.623, -0.007) ( 1.760, 0.623, -0.006) ( 0.03, 0.00, 0.00)
183: strbnd ( -1.908, -0.349, 0.000) ( -1.908, -0.349, 0.000) ( 0.00, 0.00, 0.00)
183: torsion ( -0.000, -0.000, 0.152) ( 0.000, 0.000, 0.152) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 6 ( -9.233, -13.275, 23.034) ( -9.232, -13.274, 23.036) ( 0.01, 0.01, 0.01)
183: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01)
183: angle ( 1.828, -0.303, 0.571) ( 1.829, -0.302, 0.572) ( 0.02, 0.01, 0.01)
183: strbnd ( -1.910, 0.171, -0.295) ( -1.910, 0.171, -0.295) ( 0.00, 0.00, 0.00)
182: torsion ( -0.113, -0.440, 0.129) ( -0.113, -0.440, 0.129) ( 0.00, 0.01, 0.00)
182: oop ( -0.004, -0.017, 0.005) ( -0.003, -0.013, 0.004) ( 0.00, 0.01, 0.00)
182: vdw ( 5.058, -1.595, -0.879) ( 5.058, -1.595, -0.879) ( 0.00, 0.00, 0.00)
182: electro ( 0.961, -0.585, -2.896) ( 0.961, -0.585, -2.896) ( 0.00, 0.00, 0.00)
182: 7 ( 0.004, -0.006, -0.007) ( 0.009, 0.011, -0.010) ( 0.00, 0.01, 0.00)
182: bond ( -1.576, -0.689, -3.698) ( -1.575, -0.689, -3.696) ( 0.02, 0.00, 0.06)
182: angle ( -1.762, 0.781, 0.606) ( -1.762, 0.781, 0.606) ( 0.02, 0.00, 0.00)
182: strbnd ( 3.973, 2.058, 10.392) ( 3.974, 2.058, 10.392) ( 0.00, 0.00, 0.00)
182: torsion ( 0.002, 0.010, -0.003) ( 0.002, 0.010, -0.003) ( 0.00, 0.00, 0.00)
182: oop ( -0.021, -0.079, 0.024) ( -0.017, -0.062, 0.019) ( 0.01, 0.13, 0.01)
182: vdw ( -0.489, -2.014, -7.035) ( -0.489, -2.014, -7.035) ( 0.01, 0.00, 0.00)
182: electro ( -0.123, -0.073, -0.293) ( -0.123, -0.073, -0.293) ( 0.00, 0.00, 0.00)
182: 8 ( -0.014, 0.006, 0.005) ( -0.006, 0.023, 0.000) ( 0.01, 0.01, 0.00)
182: bond ( -3.952, 0.990, -0.369) ( -3.949, 0.990, -0.369) ( 0.06, 0.01, 0.00)
182: angle ( 0.055, -0.510, -1.957) ( 0.055, -0.510, -1.957) ( 0.00, 0.00, 0.02)
182: strbnd ( 10.930, -2.876, 0.597) ( 10.930, -2.875, 0.597) ( 0.00, 0.00, 0.00)
182: torsion ( 0.004, 0.013, -0.005) ( 0.004, 0.013, -0.005) ( 0.00, 0.00, 0.00)
182: oop ( -0.022, -0.078, 0.025) ( -0.017, -0.061, 0.019) ( 0.01, 0.13, 0.01)
182: vdw ( -6.710, 2.400, 1.731) ( -6.710, 2.400, 1.731) ( 0.00, 0.00, 0.01)
182: electro ( -0.319, 0.065, -0.017) ( -0.319, 0.065, -0.017) ( 0.00, 0.00, 0.00)
182: 9 ( 0.001, -0.005, -0.013) ( 0.003, 0.000, -0.012) ( 0.00, 0.00, 0.00)
182: bond ( -4.048, 5.770, 13.996) ( -4.048, 5.770, 13.999) ( 0.00, 0.01, 0.02)
182: angle ( -1.241, 0.257, -0.465) ( -1.241, 0.257, -0.465) ( 0.03, 0.00, 0.00)
182: strbnd ( 6.786, -8.639, -20.325) ( 6.786, -8.639, -20.325) ( 0.00, 0.00, 0.00)
182: torsion ( -0.124, -0.435, 0.144) ( -0.124, -0.435, 0.144) ( 0.00, 0.01, 0.00)
182: oop ( -0.005, -0.018, 0.006) ( -0.004, -0.013, 0.004) ( 0.00, 0.01, 0.00)
182: vdw ( 0.799, 1.425, 5.120) ( 0.799, 1.425, 5.120) ( 0.01, 0.00, 0.00)
182: electro ( -2.167, 1.634, 1.511) ( -2.167, 1.634, 1.511) ( 0.00, 0.00, 0.00)
182: 10 ( -0.041, -0.122, 0.031) ( -0.038, -0.116, 0.034) ( 0.01, 0.07, 0.01)
182: bond ( -3.216, -14.697, 5.117) ( -3.214, -14.692, 5.118) ( 0.06, 0.04, 0.02)
182: angle ( -7.773, 6.823, -8.945) ( -7.771, 6.824, -8.944) ( 0.02, 0.01, 0.01)
182: strbnd ( 6.282, 1.107, 3.899) ( 6.282, 1.107, 3.898) ( 0.01, 0.00, 0.01)
182: torsion ( 0.055, -0.068, 0.073) ( 0.055, -0.068, 0.073) ( 0.00, 0.00, 0.00)
182: oop ( 0.002, -0.001, -0.002) ( 0.001, -0.001, -0.002) ( 0.00, 0.00, 0.00)
182: vdw ( 2.079, 0.861, 1.042) ( 2.079, 0.861, 1.042) ( 0.00, 0.00, 0.00)
182: electro ( 2.530, 5.853, -1.152) ( 2.530, 5.853, -1.152) ( 0.00, 0.00, 0.00)
182: 11 ( -0.148, 0.096, -0.138) ( -0.138, 0.102, -0.133) ( 0.15, 0.06, 0.07)
182: bond ( -2.324, 11.771, -7.579) ( -2.317, 11.777, -7.575) ( 0.31, 0.05, 0.07)
182: angle ( -3.241, -6.144, 0.794) ( -3.239, -6.142, 0.795) ( 0.06, 0.04, 0.10)
182: strbnd ( 3.432, 4.890, -0.026) ( 3.432, 4.889, -0.026) ( 0.02, 0.02, 0.00)
182: torsion ( -0.002, 0.001, 0.002) ( -0.002, 0.001, 0.002) ( 0.00, 0.00, 0.00)
182: oop ( -0.006, 0.004, 0.007) ( -0.005, 0.003, 0.007) ( 0.00, 0.00, 0.00)
182: vdw ( 1.330, -2.187, 2.045) ( 1.330, -2.187, 2.045) ( 0.00, 0.01, 0.00)
182: electro ( 0.662, -8.239, 4.619) ( 0.662, -8.239, 4.619) ( 0.00, 0.00, 0.00)
182: 12 ( 0.104, -0.045, 0.088) ( 0.109, -0.043, 0.092) ( 0.05, 0.01, 0.04)
179: 1 (-94.849, 134.077, -232.261) (-94.840, 134.085, -232.257) ( 0.01, 0.01, 0.00)
179: bond (-98.615, 139.541, -241.698) (-98.607, 139.548, -241.694) ( 0.01, 0.01, 0.00)
179: angle (-17.077, 24.042, -41.606) (-17.076, 24.043, -41.605) ( 0.01, 0.00, 0.00)
179: strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00)
179: torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20)
179: bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00)
179: angle ( -7.067, -9.049, 15.613) ( -7.066, -9.047, 15.614) ( 0.02, 0.02, 0.01)
179: strbnd (-54.347, 8.796, -15.254) (-54.349, 8.796, -15.255) ( 0.00, 0.00, 0.00)
179: torsion ( 0.000, 0.001, -0.000) ( 0.000, 0.001, -0.000) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 3 (-92.994, -251.370, -1.993) (-92.989, -251.361, -1.989) ( 0.01, 0.00, 0.20)
179: bond (-108.221, -305.529, -0.016) (-108.218, -305.520, -0.013) ( 0.00, 0.00, 0.00)
179: angle ( 10.871, 3.619, 15.618) ( 10.872, 3.621, 15.619) ( 0.01, 0.04, 0.01)
179: strbnd ( 9.840, 54.186, -15.254) ( 9.840, 54.184, -15.254) ( 0.00, 0.00, 0.00)
179: torsion ( 0.001, -0.000, 0.003) ( 0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 4 (-92.879, 127.455, 216.653) (-92.874, 127.461, 216.661) ( 0.01, 0.00, 0.00)
179: bond (-107.982, 152.791, 264.561) (-107.978, 152.795, 264.568) ( 0.00, 0.00, 0.00)
179: angle ( 10.825, -15.317, 4.617) ( 10.827, -15.315, 4.619) ( 0.01, 0.01, 0.03)
179: strbnd ( 9.798, -13.878, -54.515) ( 9.798, -13.878, -54.516) ( 0.00, 0.00, 0.00)
179: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 5 ( 14.020, 33.684, -0.046) ( 14.021, 33.686, -0.046) ( 0.01, 0.01, 0.00)
179: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00)
179: angle ( 2.316, 0.820, -0.007) ( 2.316, 0.820, -0.006) ( 0.02, 0.00, 0.00)
179: strbnd ( 13.869, 5.072, 0.000) ( 13.869, 5.072, 0.000) ( 0.00, 0.00, 0.00)
179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 6 ( 7.090, -16.075, 27.884) ( 7.091, -16.074, 27.886) ( 0.01, 0.01, 0.01)
179: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01)
179: angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01)
179: strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00)
181: 1 (-94.849, 134.077, -232.261) (-94.840, 134.085, -232.257) ( 0.01, 0.01, 0.00)
181: bond (-98.615, 139.541, -241.698) (-98.607, 139.548, -241.694) ( 0.01, 0.01, 0.00)
181: angle (-17.077, 24.042, -41.606) (-17.076, 24.043, -41.605) ( 0.01, 0.00, 0.00)
181: strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00)
181: torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20)
181: bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00)
181: angle ( -7.067, -9.049, 15.613) ( -7.066, -9.047, 15.614) ( 0.02, 0.02, 0.01)
181: strbnd (-54.347, 8.796, -15.254) (-54.349, 8.796, -15.255) ( 0.00, 0.00, 0.00)
181: torsion ( 0.000, 0.001, -0.000) ( 0.000, 0.001, -0.000) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 3 (-92.994, -251.370, -1.993) (-92.989, -251.361, -1.989) ( 0.01, 0.00, 0.20)
181: bond (-108.221, -305.529, -0.016) (-108.218, -305.520, -0.013) ( 0.00, 0.00, 0.00)
181: angle ( 10.871, 3.619, 15.618) ( 10.872, 3.621, 15.619) ( 0.01, 0.04, 0.01)
181: strbnd ( 9.840, 54.186, -15.254) ( 9.840, 54.184, -15.254) ( 0.00, 0.00, 0.00)
181: torsion ( 0.001, -0.000, 0.003) ( 0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 4 (-92.879, 127.455, 216.653) (-92.874, 127.461, 216.661) ( 0.01, 0.00, 0.00)
181: bond (-107.982, 152.791, 264.561) (-107.978, 152.795, 264.568) ( 0.00, 0.00, 0.00)
181: angle ( 10.825, -15.317, 4.617) ( 10.827, -15.315, 4.619) ( 0.01, 0.01, 0.03)
181: strbnd ( 9.798, -13.878, -54.515) ( 9.798, -13.878, -54.516) ( 0.00, 0.00, 0.00)
181: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 5 ( 14.020, 33.684, -0.046) ( 14.021, 33.686, -0.046) ( 0.01, 0.01, 0.00)
181: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00)
181: angle ( 2.316, 0.820, -0.007) ( 2.316, 0.820, -0.006) ( 0.02, 0.00, 0.00)
181: strbnd ( 13.869, 5.072, 0.000) ( 13.869, 5.072, 0.000) ( 0.00, 0.00, 0.00)
181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 6 ( 7.090, -16.075, 27.884) ( 7.091, -16.074, 27.886) ( 0.01, 0.01, 0.01)
181: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01)
181: angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01)
181: strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00)
180: bond ( 2.062, -0.697, 1.813) ( 2.066, -0.696, 1.817) ( 0.24, 0.04, 0.21)
180: angle ( 4.094, 8.524, -1.388) ( 4.094, 8.525, -1.388) ( 0.00, 0.01, 0.00)
180: strbnd ( -2.194, 1.376, -2.250) ( -2.194, 1.376, -2.250) ( 0.00, 0.01, 0.00)
180: torsion ( 0.001, -0.001, -0.001) ( 0.001, -0.001, -0.001) ( 0.00, 0.00, 0.00)
180: oop ( 0.002, -0.002, -0.003) ( 0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00)
180: vdw ( -4.811, 4.186, -5.523) ( -4.811, 4.186, -5.523) ( 0.00, 0.01, 0.00)
180: electro ( 0.951, -13.432, 7.439) ( 0.951, -13.432, 7.439) ( 0.00, 0.00, 0.00)
180: 13 ( 0.019, -0.062, 0.035) ( 0.022, -0.057, 0.038) ( 0.01, 0.03, 0.01)
180: bond ( -0.415, 6.996, -3.819) ( -0.413, 7.000, -3.818) ( 0.10, 0.06, 0.03)
180: angle ( 8.099, 0.357, 5.569) ( 8.100, 0.358, 5.570) ( 0.01, 0.02, 0.02)
180: strbnd ( -1.445, -0.164, -0.943) ( -1.445, -0.164, -0.943) ( 0.01, 0.00, 0.00)
180: torsion ( 0.096, 0.027, 0.051) ( 0.096, 0.027, 0.051) ( 0.00, 0.00, 0.00)
180: oop ( 0.002, -0.001, -0.003) ( 0.001, -0.001, -0.002) ( 0.00, 0.00, 0.00)
180: vdw ( -1.982, -2.198, -0.300) ( -1.982, -2.198, -0.300) ( 0.00, 0.00, 0.00)
180: electro ( -4.335, -5.079, -0.519) ( -4.335, -5.079, -0.519) ( 0.00, 0.00, 0.00)
180: 14 ( 0.006, 0.040, -0.035) ( 0.012, 0.045, -0.029) ( 0.00, 0.02, 0.02)
180: bond ( 2.536, -3.983, 3.794) ( 2.540, -3.979, 3.799) ( 0.17, 0.11, 0.12)
180: angle ( -4.065, 3.789, -4.804) ( -4.063, 3.791, -4.803) ( 0.05, 0.05, 0.04)
180: strbnd ( -0.833, 0.598, -0.890) ( -0.834, 0.596, -0.891) ( 0.05, 0.09, 0.05)
180: torsion ( -0.191, -0.892, 0.315) ( -0.191, -0.892, 0.315) ( 0.00, 0.01, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 6.216, 6.029, 1.376) ( 6.216, 6.029, 1.376) ( 0.00, 0.00, 0.00)
180: electro ( -3.657, -5.500, 0.174) ( -3.657, -5.500, 0.174) ( 0.00, 0.00, 0.00)
180: 15 ( -0.047, -0.022, 0.038) ( -0.042, -0.016, 0.044) ( 0.03, 0.01, 0.02)
180: bond ( -2.867, -2.743, -0.596) ( -2.863, -2.738, -0.591) ( 0.15, 0.16, 0.26)
180: angle ( 3.517, -2.080, 3.550) ( 3.519, -2.078, 3.552) ( 0.05, 0.09, 0.05)
180: strbnd ( 0.684, 0.667, 0.147) ( 0.683, 0.666, 0.146) ( 0.06, 0.04, 0.01)
180: torsion ( -1.441, 4.053, -3.064) ( -1.441, 4.053, -3.064) ( 0.00, 0.00, 0.00)
180: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 0.060, 0.081, 0.002) ( 0.060, 0.081, 0.002) ( 0.00, 0.00, 0.00)
180: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 16 ( -0.011, -0.078, 0.040) ( -0.010, -0.073, 0.042) ( 0.00, 0.05, 0.01)
180: bond ( -0.642, 8.502, -4.741) ( -0.642, 8.508, -4.739) ( 0.00, 0.07, 0.04)
180: angle ( -2.615, -0.955, -1.361) ( -2.614, -0.955, -1.360) ( 0.03, 0.02, 0.04)
180: strbnd ( 0.050, -9.018, 4.574) ( 0.050, -9.018, 4.574) ( 0.00, 0.00, 0.00)
180: torsion ( -0.000, 0.000, 0.000) ( -0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 1.486, -1.486, 1.804) ( 1.486, -1.486, 1.804) ( 0.00, 0.00, 0.00)
180: electro ( 1.710, 2.879, -0.236) ( 1.710, 2.879, -0.236) ( 0.00, 0.00, 0.00)
180: 17 ( -0.005, 0.002, -0.011) ( -0.004, 0.003, -0.007) ( 0.00, 0.00, 0.00)
180: bond ( -0.079, 0.242, 1.908) ( -0.079, 0.242, 1.911) ( 0.00, 0.00, 0.17)
180: angle ( -1.927, -2.302, 0.212) ( -1.927, -2.301, 0.212) ( 0.03, 0.03, 0.00)
180: strbnd ( 0.174, -0.470, 0.195) ( 0.174, -0.470, 0.195) ( 0.00, 0.00, 0.00)
180: torsion ( 0.269, -0.028, 0.015) ( 0.269, -0.028, 0.015) ( 0.00, 0.00, 0.00)
180: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 7 ( -2.162, -14.129, -24.316) ( -2.161, -14.129, -24.314) ( 0.04, 0.01, 0.01)
183: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01)
183: angle ( 1.840, -0.299, -0.578) ( 1.840, -0.299, -0.578) ( 0.02, 0.01, 0.01)
183: strbnd ( -1.909, 0.172, 0.297) ( -1.909, 0.172, 0.297) ( 0.00, 0.00, 0.00)
183: torsion ( -0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 8 ( 27.568, -1.841, -1.569) ( 27.570, -1.840, -1.569) ( 0.01, 0.04, 0.04)
183: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00)
183: angle ( 0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00)
183: strbnd ( 0.304, 1.915, -0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00)
183: torsion ( -0.000, -0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 9 (-11.584, 11.851, 21.981) (-11.583, 11.852, 21.983) ( 0.01, 0.01, 0.01)
183: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01)
183: angle ( -0.885, -1.619, 0.574) ( -0.885, -1.619, 0.574) ( 0.03, 0.02, 0.01)
183: strbnd ( 0.798, 1.743, -0.296) ( 0.798, 1.743, -0.296) ( 0.00, 0.00, 0.00)
183: torsion ( -0.382, 0.135, -0.234) ( -0.382, 0.135, -0.234) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 10 (-10.930, 9.420, -22.678) (-10.929, 9.421, -22.676) ( 0.01, 0.01, 0.01)
183: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01)
183: angle ( -0.882, -1.631, -0.581) ( -0.882, -1.630, -0.581) ( 0.03, 0.02, 0.01)
183: strbnd ( 0.799, 1.742, 0.299) ( 0.799, 1.742, 0.299) ( 0.00, 0.00, 0.00)
183: torsion ( 0.001, -0.000, -0.001) ( 0.001, -0.000, -0.001) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 11 ( 27.570, 2.262, 0.809) ( 27.573, 2.263, 0.809) ( 0.01, 0.03, 0.05)
183: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00)
183: angle ( 0.001, 0.926, 1.618) ( 0.001, 0.926, 1.618) ( 0.00, 0.04, 0.03)
183: strbnd ( 0.305, -0.958, -1.660) ( 0.305, -0.958, -1.660) ( 0.00, 0.00, 0.00)
183: torsion ( -0.000, 0.407, -0.235) ( -0.000, 0.407, -0.235) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 12 (-10.972, 14.917, -19.519) (-10.971, 14.918, -19.517) ( 0.01, 0.01, 0.01)
183: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01)
183: angle ( -0.889, 1.308, 1.118) ( -0.889, 1.309, 1.119) ( 0.03, 0.03, 0.02)
183: strbnd ( 0.798, -1.129, -1.364) ( 0.798, -1.129, -1.364) ( 0.00, 0.00, 0.00)
183: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 13 (-11.601, -24.965, 0.763) (-11.600, -24.963, 0.763) ( 0.01, 0.01, 0.05)
183: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00)
183: angle ( -0.888, 0.315, 1.704) ( -0.887, 0.315, 1.705) ( 0.03, 0.00, 0.03)
183: strbnd ( 0.799, -0.614, -1.659) ( 0.799, -0.614, -1.659) ( 0.00, 0.00, 0.00)
183: torsion ( -0.381, 0.135, -0.233) ( -0.381, 0.135, -0.233) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: ok 10 # gradients
183: ok 11 # energy
183: ----------------------------------------------------------------------------------------
183:
183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr
183:
183:
183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
183: ----------------------------------------------------------------------------------------
182: bond ( 2.062, -0.697, 1.813) ( 2.066, -0.696, 1.817) ( 0.24, 0.04, 0.21)
182: angle ( 4.094, 8.524, -1.388) ( 4.094, 8.525, -1.388) ( 0.00, 0.01, 0.00)
182: strbnd ( -2.194, 1.376, -2.250) ( -2.194, 1.376, -2.250) ( 0.00, 0.01, 0.00)
182: torsion ( 0.001, -0.001, -0.001) ( 0.001, -0.001, -0.001) ( 0.00, 0.00, 0.00)
182: oop ( 0.002, -0.002, -0.003) ( 0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00)
182: vdw ( -4.811, 4.186, -5.523) ( -4.811, 4.186, -5.523) ( 0.00, 0.01, 0.00)
182: electro ( 0.951, -13.432, 7.439) ( 0.951, -13.432, 7.439) ( 0.00, 0.00, 0.00)
182: 13 ( 0.019, -0.062, 0.035) ( 0.022, -0.057, 0.038) ( 0.01, 0.03, 0.01)
182: bond ( -0.415, 6.996, -3.819) ( -0.413, 7.000, -3.818) ( 0.10, 0.06, 0.03)
182: angle ( 8.099, 0.357, 5.569) ( 8.100, 0.358, 5.570) ( 0.01, 0.02, 0.02)
182: strbnd ( -1.445, -0.164, -0.943) ( -1.445, -0.164, -0.943) ( 0.01, 0.00, 0.00)
182: torsion ( 0.096, 0.027, 0.051) ( 0.096, 0.027, 0.051) ( 0.00, 0.00, 0.00)
182: oop ( 0.002, -0.001, -0.003) ( 0.001, -0.001, -0.002) ( 0.00, 0.00, 0.00)
182: vdw ( -1.982, -2.198, -0.300) ( -1.982, -2.198, -0.300) ( 0.00, 0.00, 0.00)
182: electro ( -4.335, -5.079, -0.519) ( -4.335, -5.079, -0.519) ( 0.00, 0.00, 0.00)
182: 14 ( 0.006, 0.040, -0.035) ( 0.012, 0.045, -0.029) ( 0.00, 0.02, 0.02)
182: bond ( 2.536, -3.983, 3.794) ( 2.540, -3.979, 3.799) ( 0.17, 0.11, 0.12)
182: angle ( -4.065, 3.789, -4.804) ( -4.063, 3.791, -4.803) ( 0.05, 0.05, 0.04)
182: strbnd ( -0.833, 0.598, -0.890) ( -0.834, 0.596, -0.891) ( 0.05, 0.09, 0.05)
182: torsion ( -0.191, -0.892, 0.315) ( -0.191, -0.892, 0.315) ( 0.00, 0.01, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( 6.216, 6.029, 1.376) ( 6.216, 6.029, 1.376) ( 0.00, 0.00, 0.00)
182: electro ( -3.657, -5.500, 0.174) ( -3.657, -5.500, 0.174) ( 0.00, 0.00, 0.00)
182: 15 ( -0.047, -0.022, 0.038) ( -0.042, -0.016, 0.044) ( 0.03, 0.01, 0.02)
182: bond ( -2.867, -2.743, -0.596) ( -2.863, -2.738, -0.591) ( 0.15, 0.16, 0.26)
182: angle ( 3.517, -2.080, 3.550) ( 3.519, -2.078, 3.552) ( 0.05, 0.09, 0.05)
182: strbnd ( 0.684, 0.667, 0.147) ( 0.683, 0.666, 0.146) ( 0.06, 0.04, 0.01)
182: torsion ( -1.441, 4.053, -3.064) ( -1.441, 4.053, -3.064) ( 0.00, 0.00, 0.00)
182: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( 0.060, 0.081, 0.002) ( 0.060, 0.081, 0.002) ( 0.00, 0.00, 0.00)
182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 16 ( -0.011, -0.078, 0.040) ( -0.010, -0.073, 0.042) ( 0.00, 0.05, 0.01)
182: bond ( -0.642, 8.502, -4.741) ( -0.642, 8.508, -4.739) ( 0.00, 0.07, 0.04)
182: angle ( -2.615, -0.955, -1.361) ( -2.614, -0.955, -1.360) ( 0.03, 0.02, 0.04)
182: strbnd ( 0.050, -9.018, 4.574) ( 0.050, -9.018, 4.574) ( 0.00, 0.00, 0.00)
182: torsion ( -0.000, 0.000, 0.000) ( -0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( 1.486, -1.486, 1.804) ( 1.486, -1.486, 1.804) ( 0.00, 0.00, 0.00)
182: electro ( 1.710, 2.879, -0.236) ( 1.710, 2.879, -0.236) ( 0.00, 0.00, 0.00)
182: 17 ( -0.005, 0.002, -0.011) ( -0.004, 0.003, -0.007) ( 0.00, 0.00, 0.00)
182: bond ( -0.079, 0.242, 1.908) ( -0.079, 0.242, 1.911) ( 0.00, 0.00, 0.17)
182: angle ( -1.927, -2.302, 0.212) ( -1.927, -2.301, 0.212) ( 0.03, 0.03, 0.00)
182: strbnd ( 0.174, -0.470, 0.195) ( 0.174, -0.470, 0.195) ( 0.00, 0.00, 0.00)
182: torsion ( 0.269, -0.028, 0.015) ( 0.269, -0.028, 0.015) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 1.559, 2.559, -2.340) ( 1.559, 2.559, -2.340) ( 0.00, 0.00, 0.00)
180: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 18 ( -0.013, 0.008, -0.002) ( -0.010, 0.010, -0.001) ( 0.00, 0.00, 0.00)
180: bond ( 1.600, -0.952, -0.465) ( 1.603, -0.952, -0.465) ( 0.15, 0.08, 0.01)
180: angle ( -1.585, -2.541, -0.266) ( -1.585, -2.540, -0.265) ( 0.01, 0.02, 0.01)
180: strbnd ( 0.041, -0.375, 0.383) ( 0.041, -0.375, 0.383) ( 0.00, 0.00, 0.00)
180: torsion ( 0.115, 0.081, 0.231) ( 0.115, 0.081, 0.231) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( -0.184, 3.795, 0.115) ( -0.184, 3.795, 0.115) ( 0.00, 0.00, 0.00)
180: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 19 ( -0.003, 0.007, -0.003) ( -0.003, 0.010, -0.002) ( 0.00, 0.00, 0.00)
180: bond ( -0.011, -0.341, 0.161) ( -0.011, -0.338, 0.162) ( 0.00, 0.09, 0.01)
180: angle ( -0.425, -0.104, -0.247) ( -0.425, -0.104, -0.246) ( 0.02, 0.00, 0.01)
180: strbnd ( -0.183, -0.109, -0.074) ( -0.183, -0.109, -0.074) ( 0.00, 0.00, 0.00)
180: torsion ( -0.000, 0.000, 0.000) ( -0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 0.617, 0.560, 0.156) ( 0.617, 0.560, 0.156) ( 0.00, 0.00, 0.00)
180: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 20 ( 0.031, -0.017, -0.014) ( 0.033, -0.015, -0.014) ( 0.01, 0.00, 0.00)
180: bond ( -1.142, 0.665, 0.296) ( -1.140, 0.665, 0.296) ( 0.21, 0.05, 0.00)
180: angle ( -0.598, 0.006, -2.313) ( -0.598, 0.007, -2.313) ( 0.01, 0.00, 0.02)
180: strbnd ( 0.341, -0.436, -0.190) ( 0.341, -0.436, -0.190) ( 0.00, 0.00, 0.00)
180: torsion ( -0.100, -1.141, 2.178) ( -0.100, -1.141, 2.178) ( 0.00, 0.00, 0.00)
180: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 1.529, 0.890, 0.014) ( 1.529, 0.890, 0.014) ( 0.00, 0.00, 0.00)
180: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 21 ( 0.003, 0.010, -0.024) ( 0.003, 0.010, -0.020) ( 0.00, 0.00, 0.01)
180: bond ( 0.025, -0.167, -1.404) ( 0.025, -0.167, -1.400) ( 0.00, 0.00, 0.24)
180: angle ( -2.115, 1.092, -0.168) ( -2.114, 1.093, -0.168) ( 0.03, 0.04, 0.00)
180: strbnd ( -0.186, -0.062, 0.552) ( -0.186, -0.062, 0.552) ( 0.00, 0.00, 0.00)
180: torsion ( 1.253, -2.101, 0.273) ( 1.253, -2.101, 0.273) ( 0.00, 0.00, 0.00)
180: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 1.026, 1.247, 0.724) ( 1.026, 1.247, 0.724) ( 0.00, 0.00, 0.00)
180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: ok 8 # gradients
180: ok 9 # energy
180: ----------------------------------------------------------------------------------------
180:
180: VALIDATE GRADIENTS : semdix.xyz
180:
180:
180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
180: ----------------------------------------------------------------------------------------
179: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 7 ( 14.159, -16.794, -29.238) ( 14.160, -16.793, -29.236) ( 0.01, 0.01, 0.01)
179: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01)
179: angle ( 2.378, -0.394, -0.743) ( 2.378, -0.394, -0.742) ( 0.02, 0.01, 0.01)
179: strbnd ( 13.873, -2.530, -4.384) ( 13.873, -2.530, -4.384) ( 0.00, 0.00, 0.00)
179: torsion ( 0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05)
179: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00)
179: angle ( -0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00)
179: strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00)
179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 9 (-19.291, -2.738, 27.067) (-19.291, -2.737, 27.069) ( 0.00, 0.04, 0.01)
179: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01)
179: angle ( -1.157, -2.100, 0.740) ( -1.157, -2.099, 0.740) ( 0.03, 0.02, 0.01)
179: strbnd ( -7.020, -12.229, 4.389) ( -7.020, -12.229, 4.389) ( 0.00, 0.00, 0.00)
179: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 10 (-19.016, -5.032, -27.526) (-19.015, -5.031, -27.524) ( 0.00, 0.02, 0.01)
179: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01)
179: angle ( -1.152, -2.108, -0.747) ( -1.152, -2.107, -0.746) ( 0.03, 0.02, 0.01)
179: strbnd ( -7.016, -12.234, -4.385) ( -7.016, -12.234, -4.385) ( 0.00, 0.00, 0.00)
179: torsion ( 0.001, -0.000, -0.000) ( 0.001, -0.000, -0.000) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 11 ( 27.424, 10.493, 15.999) ( 27.427, 10.494, 16.000) ( 0.01, 0.01, 0.00)
179: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00)
179: angle ( 0.001, 1.221, 2.128) ( 0.001, 1.221, 2.129) ( 0.00, 0.03, 0.02)
179: strbnd ( 0.159, 7.384, 12.785) ( 0.159, 7.384, 12.785) ( 0.00, 0.00, 0.00)
179: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02)
181: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 7 ( 14.159, -16.794, -29.238) ( 14.160, -16.793, -29.236) ( 0.01, 0.01, 0.01)
181: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01)
181: angle ( 2.378, -0.394, -0.743) ( 2.378, -0.394, -0.742) ( 0.02, 0.01, 0.01)
181: strbnd ( 13.873, -2.530, -4.384) ( 13.873, -2.530, -4.384) ( 0.00, 0.00, 0.00)
181: torsion ( -0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05)
181: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00)
181: angle ( -0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00)
181: strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00)
181: torsion ( 0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 9 (-19.291, -2.738, 27.067) (-19.291, -2.737, 27.069) ( 0.00, 0.04, 0.01)
181: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01)
181: angle ( -1.157, -2.100, 0.740) ( -1.157, -2.099, 0.740) ( 0.03, 0.02, 0.01)
181: strbnd ( -7.020, -12.229, 4.389) ( -7.020, -12.229, 4.389) ( 0.00, 0.00, 0.00)
181: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 10 (-19.016, -5.032, -27.526) (-19.015, -5.031, -27.524) ( 0.00, 0.02, 0.01)
181: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01)
181: angle ( -1.152, -2.108, -0.747) ( -1.152, -2.107, -0.746) ( 0.03, 0.02, 0.01)
181: strbnd ( -7.016, -12.234, -4.385) ( -7.016, -12.234, -4.385) ( 0.00, 0.00, 0.00)
181: torsion ( 0.001, -0.000, -0.000) ( 0.001, -0.000, -0.000) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 11 ( 27.424, 10.493, 15.999) ( 27.427, 10.494, 16.000) ( 0.01, 0.01, 0.00)
181: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00)
181: angle ( 0.001, 1.221, 2.128) ( 0.001, 1.221, 2.129) ( 0.00, 0.03, 0.02)
181: strbnd ( 0.159, 7.384, 12.785) ( 0.159, 7.384, 12.785) ( 0.00, 0.00, 0.00)
181: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02)
179: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01)
179: angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01)
179: strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00)
179: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 13 (-19.294, -22.069, 15.940) (-19.293, -22.066, 15.940) ( 0.00, 0.01, 0.00)
179: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00)
179: angle ( -1.157, 0.410, 2.200) ( -1.157, 0.410, 2.200) ( 0.03, 0.00, 0.02)
179: strbnd ( -7.007, 2.322, 12.788) ( -7.007, 2.322, 12.788) ( 0.00, 0.00, 0.00)
179: torsion ( 0.002, -0.001, 0.001) ( 0.002, -0.001, 0.001) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: ok 12 # gradients
179: ok 13 # energy
179: ----------------------------------------------------------------------------------------
179:
179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr
179:
179:
179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
179: ----------------------------------------------------------------------------------------
181: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01)
181: angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01)
181: strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00)
181: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 13 (-19.294, -22.069, 15.940) (-19.293, -22.066, 15.940) ( 0.00, 0.01, 0.00)
181: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00)
181: angle ( -1.157, 0.410, 2.200) ( -1.157, 0.410, 2.200) ( 0.03, 0.00, 0.02)
181: strbnd ( -7.007, 2.322, 12.788) ( -7.007, 2.322, 12.788) ( 0.00, 0.00, 0.00)
181: torsion ( 0.002, -0.001, 0.001) ( 0.002, -0.001, 0.001) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: ok 12 # gradients
181: ok 13 # energy
181: ----------------------------------------------------------------------------------------
181:
181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr
181:
181:
181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
181: ----------------------------------------------------------------------------------------
182: vdw ( 1.559, 2.559, -2.340) ( 1.559, 2.559, -2.340) ( 0.00, 0.00, 0.00)
182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 18 ( -0.013, 0.008, -0.002) ( -0.010, 0.010, -0.001) ( 0.00, 0.00, 0.00)
182: bond ( 1.600, -0.952, -0.465) ( 1.603, -0.952, -0.465) ( 0.15, 0.08, 0.01)
182: angle ( -1.585, -2.541, -0.266) ( -1.585, -2.540, -0.265) ( 0.01, 0.02, 0.01)
182: strbnd ( 0.041, -0.375, 0.383) ( 0.041, -0.375, 0.383) ( 0.00, 0.00, 0.00)
182: torsion ( 0.115, 0.081, 0.231) ( 0.115, 0.081, 0.231) ( 0.00, 0.00, 0.00)
182: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( -0.184, 3.795, 0.115) ( -0.184, 3.795, 0.115) ( 0.00, 0.00, 0.00)
182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 19 ( -0.003, 0.007, -0.003) ( -0.003, 0.010, -0.002) ( 0.00, 0.00, 0.00)
182: bond ( -0.011, -0.341, 0.161) ( -0.011, -0.338, 0.162) ( 0.00, 0.09, 0.01)
182: angle ( -0.425, -0.104, -0.247) ( -0.425, -0.104, -0.246) ( 0.02, 0.00, 0.01)
182: strbnd ( -0.183, -0.109, -0.074) ( -0.183, -0.109, -0.074) ( 0.00, 0.00, 0.00)
182: torsion ( -0.000, 0.000, 0.000) ( -0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( 0.617, 0.560, 0.156) ( 0.617, 0.560, 0.156) ( 0.00, 0.00, 0.00)
182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 20 ( 0.031, -0.017, -0.014) ( 0.033, -0.015, -0.014) ( 0.01, 0.00, 0.00)
182: bond ( -1.142, 0.665, 0.296) ( -1.140, 0.665, 0.296) ( 0.21, 0.05, 0.00)
182: angle ( -0.598, 0.006, -2.313) ( -0.598, 0.007, -2.313) ( 0.01, 0.00, 0.02)
182: strbnd ( 0.341, -0.436, -0.190) ( 0.341, -0.436, -0.190) ( 0.00, 0.00, 0.00)
182: torsion ( -0.100, -1.141, 2.178) ( -0.100, -1.141, 2.178) ( 0.00, 0.00, 0.00)
182: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( 1.529, 0.890, 0.014) ( 1.529, 0.890, 0.014) ( 0.00, 0.00, 0.00)
182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 21 ( 0.003, 0.010, -0.024) ( 0.003, 0.010, -0.020) ( 0.00, 0.00, 0.01)
182: bond ( 0.025, -0.167, -1.404) ( 0.025, -0.167, -1.400) ( 0.00, 0.00, 0.24)
182: angle ( -2.115, 1.092, -0.168) ( -2.114, 1.093, -0.168) ( 0.03, 0.04, 0.00)
182: strbnd ( -0.186, -0.062, 0.552) ( -0.186, -0.062, 0.552) ( 0.00, 0.00, 0.00)
182: torsion ( 1.253, -2.101, 0.273) ( 1.253, -2.101, 0.273) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( 1.026, 1.247, 0.724) ( 1.026, 1.247, 0.724) ( 0.00, 0.00, 0.00)
182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: ok 8 # gradients
182: ok 9 # energy
182: ----------------------------------------------------------------------------------------
182:
182: VALIDATE GRADIENTS : semdix.xyz
182:
182:
182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
182: ----------------------------------------------------------------------------------------
183: 1 (-94.849, 134.077, -232.261) (-94.840, 134.085, -232.257) ( 0.01, 0.01, 0.00)
183: bond (-98.615, 139.541, -241.698) (-98.607, 139.548, -241.694) ( 0.01, 0.01, 0.00)
183: angle (-17.077, 24.042, -41.606) (-17.076, 24.043, -41.605) ( 0.01, 0.00, 0.00)
183: strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00)
183: torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20)
183: bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00)
183: angle ( -7.067, -9.049, 15.613) ( -7.066, -9.047, 15.614) ( 0.02, 0.02, 0.01)
183: strbnd (-54.347, 8.796, -15.254) (-54.349, 8.796, -15.255) ( 0.00, 0.00, 0.00)
183: torsion ( -0.000, 0.001, -0.000) ( 0.000, 0.001, -0.000) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 3 (-92.994, -251.370, -1.993) (-92.989, -251.361, -1.989) ( 0.01, 0.00, 0.20)
183: bond (-108.221, -305.529, -0.016) (-108.218, -305.520, -0.013) ( 0.00, 0.00, 0.00)
183: angle ( 10.871, 3.619, 15.618) ( 10.872, 3.621, 15.619) ( 0.01, 0.04, 0.01)
183: strbnd ( 9.840, 54.186, -15.254) ( 9.840, 54.184, -15.254) ( 0.00, 0.00, 0.00)
183: torsion ( 0.001, -0.000, 0.003) ( 0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 4 (-92.879, 127.455, 216.653) (-92.874, 127.461, 216.661) ( 0.01, 0.00, 0.00)
183: bond (-107.982, 152.791, 264.561) (-107.978, 152.795, 264.568) ( 0.00, 0.00, 0.00)
183: angle ( 10.825, -15.317, 4.617) ( 10.827, -15.315, 4.619) ( 0.01, 0.01, 0.03)
183: strbnd ( 9.798, -13.878, -54.515) ( 9.798, -13.878, -54.516) ( 0.00, 0.00, 0.00)
183: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 5 ( 14.020, 33.684, -0.046) ( 14.021, 33.686, -0.046) ( 0.01, 0.01, 0.00)
183: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00)
183: angle ( 2.316, 0.820, -0.007) ( 2.316, 0.820, -0.006) ( 0.02, 0.00, 0.00)
183: strbnd ( 13.869, 5.072, 0.000) ( 13.869, 5.072, 0.000) ( 0.00, 0.00, 0.00)
183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 6 ( 7.090, -16.075, 27.884) ( 7.091, -16.074, 27.886) ( 0.01, 0.01, 0.01)
183: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01)
183: angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01)
183: strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00)
180: 1 ( -0.039, -0.073, 0.047) ( -0.036, -0.064, 0.051) ( 0.01, 0.06, 0.02)
180: bond ( -7.512, 1.783, -2.223) ( -7.509, 1.791, -2.220) ( 0.04, 0.44, 0.14)
180: angle ( 9.520, 8.593, 6.171) ( 9.521, 8.594, 6.173) ( 0.01, 0.01, 0.03)
180: strbnd (-12.566, 3.932, -2.829) (-12.567, 3.932, -2.830) ( 0.00, 0.01, 0.02)
180: torsion ( 0.272, 0.999, -0.774) ( 0.272, 0.999, -0.774) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 8.163, -13.337, -0.869) ( 8.163, -13.337, -0.869) ( 0.00, 0.00, 0.00)
180: electro ( 2.084, -2.043, 0.571) ( 2.084, -2.043, 0.571) ( 0.00, 0.00, 0.00)
180: 2 ( -0.001, -0.011, 0.004) ( 0.000, -0.009, 0.007) ( 0.00, 0.00, 0.00)
180: bond ( 0.455, 0.358, -0.667) ( 0.457, 0.359, -0.665) ( 0.05, 0.03, 0.16)
180: angle ( 4.611, -3.755, 1.139) ( 4.612, -3.754, 1.139) ( 0.01, 0.02, 0.02)
180: strbnd ( -0.238, 1.721, 0.675) ( -0.238, 1.720, 0.675) ( 0.00, 0.00, 0.01)
180: torsion ( 0.420, -0.286, 0.134) ( 0.420, -0.286, 0.134) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 3.879, -9.651, 0.860) ( 3.879, -9.651, 0.860) ( 0.00, 0.00, 0.00)
180: electro ( -9.129, 11.602, -2.137) ( -9.129, 11.602, -2.137) ( 0.00, 0.00, 0.00)
180: 3 ( 0.003, -0.013, 0.006) ( 0.004, -0.007, 0.006) ( 0.00, 0.01, 0.00)
180: bond ( 0.045, -0.386, -0.051) ( 0.045, -0.380, -0.051) ( 0.00, 0.23, 0.00)
180: angle ( -3.619, -0.541, 0.864) ( -3.619, -0.541, 0.864) ( 0.02, 0.00, 0.03)
180: strbnd ( -0.660, 0.252, -0.120) ( -0.660, 0.252, -0.120) ( 0.00, 0.00, 0.00)
180: torsion ( -0.212, -0.151, 0.948) ( -0.212, -0.151, 0.948) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 1.344, -0.504, 0.445) ( 1.344, -0.504, 0.445) ( 0.00, 0.00, 0.00)
180: electro ( 3.105, 1.317, -2.081) ( 3.105, 1.317, -2.081) ( 0.00, 0.00, 0.00)
180: 4 ( 0.044, 0.056, -0.067) ( 0.045, 0.058, -0.063) ( 0.01, 0.01, 0.02)
180: bond ( -0.400, -0.524, 0.650) ( -0.398, -0.522, 0.653) ( 0.04, 0.10, 0.20)
180: angle ( -5.854, 2.869, -1.277) ( -5.853, 2.870, -1.277) ( 0.01, 0.01, 0.01)
180: strbnd ( -1.135, -0.538, 0.610) ( -1.135, -0.538, 0.610) ( 0.01, 0.01, 0.01)
180: torsion ( 0.032, -0.698, -0.538) ( 0.032, -0.698, -0.538) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 10.552, -8.215, 3.363) ( 10.552, -8.215, 3.363) ( 0.00, 0.00, 0.00)
180: electro ( -3.151, 7.161, -2.875) ( -3.151, 7.161, -2.875) ( 0.00, 0.00, 0.00)
180: 5 ( -0.016, -0.032, -0.036) ( -0.011, -0.028, -0.031) ( 0.01, 0.02, 0.02)
180: bond ( 8.665, -5.869, -2.407) ( 8.668, -5.866, -2.405) ( 0.03, 0.04, 0.11)
180: angle ( 14.891, -11.135, -0.108) ( 14.893, -11.133, -0.105) ( 0.02, 0.02, 0.03)
180: strbnd ( -4.622, 7.292, -0.077) ( -4.623, 7.291, -0.078) ( 0.02, 0.01, 0.01)
180: torsion ( 0.115, -0.478, 0.649) ( 0.115, -0.478, 0.649) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 0.615, -0.366, 0.687) ( 0.615, -0.366, 0.687) ( 0.00, 0.00, 0.00)
180: electro (-19.678, 10.524, 1.221) (-19.678, 10.524, 1.221) ( 0.00, 0.00, 0.00)
180: 6 ( -0.030, 0.012, 0.002) ( -0.026, 0.016, 0.008) ( 0.01, 0.01, 0.00)
180: bond ( -5.107, 28.856, -3.817) ( -5.104, 28.859, -3.812) ( 0.06, 0.01, 0.13)
180: angle (-16.294, -14.070, -0.576) (-16.291, -14.068, -0.574) ( 0.02, 0.02, 0.12)
180: strbnd ( 14.404, -7.085, 3.027) ( 14.402, -7.086, 3.026) ( 0.01, 0.01, 0.02)
179: 1 ( 0.188, -0.341, -0.447) ( 0.196, -0.337, -0.439) ( 0.15, 0.15, 0.35)
179: bond ( 12.215, -2.444, -2.026) ( 12.221, -2.440, -2.025) ( 0.05, 0.20, 0.04)
179: angle ( 1.031, 1.567, 0.419) ( 1.033, 1.568, 0.419) ( 0.17, 0.09, 0.01)
179: strbnd ( -0.276, 0.595, 0.200) ( -0.276, 0.595, 0.200) ( 0.00, 0.01, 0.00)
179: torsion ( 0.026, -0.060, 0.134) ( 0.026, -0.060, 0.135) ( 0.00, 0.00, 0.02)
179: oop ( -0.003, 0.011, -0.034) ( -0.003, 0.009, -0.028) ( 0.00, 0.00, 0.02)
179: vdw (-13.301, 0.238, 1.219) (-13.301, 0.238, 1.219) ( 0.00, 0.00, 0.00)
179: electro ( 0.497, -0.246, -0.360) ( 0.497, -0.246, -0.360) ( 0.00, 0.00, 0.00)
179: 2 ( 0.154, -0.533, 0.257) ( 0.159, -0.515, 0.227) ( 0.07, 0.95, 0.78)
179: bond ( 8.668, -9.202, -3.657) ( 8.674, -9.197, -3.657) ( 0.06, 0.06, 0.02)
179: angle ( 1.060, -2.236, -0.846) ( 1.061, -2.234, -0.846) ( 0.15, 0.07, 0.02)
179: strbnd ( -2.306, -0.145, 0.209) ( -2.306, -0.145, 0.209) ( 0.01, 0.00, 0.00)
179: torsion ( -0.009, -0.028, 0.128) ( -0.009, -0.028, 0.129) ( 0.00, 0.00, 0.02)
179: oop ( 0.014, -0.067, 0.198) ( 0.012, -0.056, 0.166) ( 0.00, 0.08, 0.65)
179: vdw ( -6.352, 11.522, 4.701) ( -6.352, 11.522, 4.701) ( 0.00, 0.00, 0.00)
179: electro ( -0.922, -0.376, -0.475) ( -0.922, -0.376, -0.475) ( 0.00, 0.00, 0.00)
179: 3 ( -0.038, -0.435, 0.232) ( -0.028, -0.444, 0.280) ( 0.04, 0.40, 1.12)
179: bond ( -6.462, -14.039, -4.598) ( -6.457, -14.034, -4.597) ( 0.08, 0.04, 0.02)
179: angle ( 4.729, 7.796, 2.474) ( 4.731, 7.798, 2.474) ( 0.04, 0.02, 0.01)
179: strbnd ( 3.737, -3.706, -1.522) ( 3.737, -3.707, -1.522) ( 0.00, 0.00, 0.00)
179: torsion ( 0.300, -2.114, 5.663) ( 0.300, -2.114, 5.664) ( 0.00, 0.01, 0.02)
179: oop ( -0.022, 0.095, -0.277) ( -0.019, 0.079, -0.231) ( 0.01, 0.15, 1.28)
179: vdw ( -2.173, 13.069, 0.311) ( -2.172, 13.069, 0.311) ( 0.01, 0.00, 0.00)
179: electro ( -0.148, -1.535, -1.819) ( -0.148, -1.535, -1.819) ( 0.00, 0.00, 0.00)
179: 4 ( 0.395, 0.197, 0.303) ( 0.400, 0.409, 0.172) ( 0.21, 4.17, 3.96)
179: bond ( -4.734, 2.347, 1.095) ( -4.729, 2.352, 1.096) ( 0.11, 0.20, 0.07)
179: angle (-10.062, -2.611, 4.140) (-10.060, -2.609, 4.140) ( 0.02, 0.07, 0.01)
179: strbnd ( 3.811, 0.602, 0.274) ( 3.811, 0.601, 0.274) ( 0.00, 0.01, 0.00)
179: torsion ( -0.109, 2.386, -1.969) ( -0.109, 2.387, -1.968) ( 0.00, 0.01, 0.06)
179: oop ( 0.013, -1.116, 0.755) ( 0.011, -0.910, 0.622) ( 0.00, 18.44, 10.07)
179: vdw ( 9.138, -2.304, -5.262) ( 9.139, -2.304, -5.262) ( 0.00, 0.00, 0.00)
179: electro ( 2.337, 0.892, 1.269) ( 2.337, 0.892, 1.269) ( 0.00, 0.00, 0.00)
179: 5 ( 0.329, -0.092, -0.786) ( 0.325, -0.035, -0.926) ( 0.14, 0.53, 10.94)
179: bond ( -9.877, 12.321, 6.024) ( -9.872, 12.326, 6.025) ( 0.05, 0.04, 0.01)
179: angle ( 0.777, -3.545, -1.191) ( 0.779, -3.544, -1.191) ( 0.13, 0.04, 0.02)
179: strbnd ( 3.218, 2.140, 0.609) ( 3.218, 2.140, 0.609) ( 0.01, 0.01, 0.00)
179: torsion ( 0.010, 0.739, -2.169) ( 0.010, 0.739, -2.168) ( 0.00, 0.01, 0.06)
179: oop ( 0.069, -0.304, 0.854) ( 0.058, -0.253, 0.713) ( 0.08, 1.53, 12.07)
179: vdw ( 4.433, -11.904, -4.594) ( 4.433, -11.904, -4.594) ( 0.00, 0.00, 0.00)
179: electro ( 1.700, 0.460, -0.319) ( 1.700, 0.460, -0.319) ( 0.00, 0.00, 0.00)
179: 6 ( 0.290, 0.013, -0.920) ( 0.298, 0.013, -0.902) ( 0.24, 0.00, 1.63)
179: bond ( 10.935, 11.123, 2.675) ( 10.940, 11.128, 2.676) ( 0.05, 0.04, 0.03)
179: angle ( -1.841, 0.246, 0.285) ( -1.839, 0.247, 0.285) ( 0.09, 0.04, 0.01)
179: strbnd ( -0.658, 0.437, 0.063) ( -0.658, 0.437, 0.063) ( 0.01, 0.01, 0.00)
181: 1 ( 0.188, -0.341, -0.447) ( 0.196, -0.337, -0.439) ( 0.15, 0.15, 0.35)
181: bond ( 12.215, -2.444, -2.026) ( 12.221, -2.440, -2.025) ( 0.05, 0.20, 0.04)
181: angle ( 1.031, 1.567, 0.419) ( 1.033, 1.568, 0.419) ( 0.17, 0.09, 0.01)
181: strbnd ( -0.276, 0.595, 0.200) ( -0.276, 0.595, 0.200) ( 0.00, 0.01, 0.00)
181: torsion ( 0.026, -0.060, 0.134) ( 0.026, -0.060, 0.135) ( 0.00, 0.00, 0.02)
181: oop ( -0.003, 0.011, -0.034) ( -0.003, 0.009, -0.028) ( 0.00, 0.00, 0.02)
181: vdw (-13.301, 0.238, 1.219) (-13.301, 0.238, 1.219) ( 0.00, 0.00, 0.00)
181: electro ( 0.497, -0.246, -0.360) ( 0.497, -0.246, -0.360) ( 0.00, 0.00, 0.00)
181: 2 ( 0.154, -0.533, 0.257) ( 0.159, -0.515, 0.227) ( 0.07, 0.95, 0.78)
181: bond ( 8.668, -9.202, -3.657) ( 8.674, -9.197, -3.657) ( 0.06, 0.06, 0.02)
181: angle ( 1.060, -2.236, -0.846) ( 1.061, -2.234, -0.846) ( 0.15, 0.07, 0.02)
181: strbnd ( -2.306, -0.145, 0.209) ( -2.306, -0.145, 0.209) ( 0.01, 0.00, 0.00)
181: torsion ( -0.009, -0.028, 0.128) ( -0.009, -0.028, 0.129) ( 0.00, 0.00, 0.02)
181: oop ( 0.014, -0.067, 0.198) ( 0.012, -0.056, 0.166) ( 0.00, 0.08, 0.65)
181: vdw ( -6.352, 11.522, 4.701) ( -6.352, 11.522, 4.701) ( 0.00, 0.00, 0.00)
181: electro ( -0.922, -0.376, -0.475) ( -0.922, -0.376, -0.475) ( 0.00, 0.00, 0.00)
181: 3 ( -0.038, -0.435, 0.232) ( -0.028, -0.444, 0.280) ( 0.04, 0.40, 1.12)
181: bond ( -6.462, -14.039, -4.598) ( -6.457, -14.034, -4.597) ( 0.08, 0.04, 0.02)
181: angle ( 4.729, 7.796, 2.474) ( 4.731, 7.798, 2.474) ( 0.04, 0.02, 0.01)
181: strbnd ( 3.737, -3.706, -1.522) ( 3.737, -3.707, -1.522) ( 0.00, 0.00, 0.00)
181: torsion ( 0.300, -2.114, 5.663) ( 0.300, -2.114, 5.664) ( 0.00, 0.01, 0.02)
181: oop ( -0.022, 0.095, -0.277) ( -0.019, 0.079, -0.231) ( 0.01, 0.15, 1.28)
181: vdw ( -2.173, 13.069, 0.311) ( -2.172, 13.069, 0.311) ( 0.01, 0.00, 0.00)
181: electro ( -0.148, -1.535, -1.819) ( -0.148, -1.535, -1.819) ( 0.00, 0.00, 0.00)
181: 4 ( 0.339, 2.335, -1.508) ( 0.354, 2.156, -1.322) ( 0.49, 7.67, 12.33)
181: bond ( -4.734, 2.347, 1.095) ( -4.729, 2.352, 1.096) ( 0.11, 0.20, 0.07)
181: angle (-10.062, -2.611, 4.140) (-10.060, -2.609, 4.140) ( 0.02, 0.07, 0.01)
181: strbnd ( 3.811, 0.602, 0.274) ( 3.811, 0.601, 0.274) ( 0.00, 0.01, 0.00)
181: torsion ( -0.109, 2.386, -1.969) ( -0.109, 2.387, -1.968) ( 0.00, 0.01, 0.06)
181: oop ( -0.042, 1.022, -1.056) ( -0.035, 0.836, -0.873) ( 0.03, 18.16, 17.37)
181: vdw ( 9.138, -2.304, -5.262) ( 9.139, -2.304, -5.262) ( 0.00, 0.00, 0.00)
181: electro ( 2.337, 0.892, 1.269) ( 2.337, 0.892, 1.269) ( 0.00, 0.00, 0.00)
181: 5 ( 0.329, -0.092, -0.786) ( 0.325, -0.035, -0.926) ( 0.14, 0.53, 10.94)
181: bond ( -9.877, 12.321, 6.024) ( -9.872, 12.326, 6.025) ( 0.05, 0.04, 0.01)
181: angle ( 0.777, -3.545, -1.191) ( 0.779, -3.544, -1.191) ( 0.13, 0.04, 0.02)
181: strbnd ( 3.218, 2.140, 0.609) ( 3.218, 2.140, 0.609) ( 0.01, 0.01, 0.00)
181: torsion ( 0.010, 0.739, -2.169) ( 0.010, 0.739, -2.168) ( 0.00, 0.01, 0.06)
181: oop ( 0.069, -0.304, 0.854) ( 0.058, -0.253, 0.713) ( 0.08, 1.53, 12.07)
181: vdw ( 4.433, -11.904, -4.594) ( 4.433, -11.904, -4.594) ( 0.00, 0.00, 0.00)
181: electro ( 1.700, 0.460, -0.319) ( 1.700, 0.460, -0.319) ( 0.00, 0.00, 0.00)
181: 6 ( 0.290, 0.013, -0.920) ( 0.298, 0.013, -0.902) ( 0.24, 0.00, 1.63)
181: bond ( 10.935, 11.123, 2.675) ( 10.940, 11.128, 2.676) ( 0.05, 0.04, 0.03)
181: angle ( -1.841, 0.246, 0.285) ( -1.839, 0.247, 0.285) ( 0.09, 0.04, 0.01)
181: strbnd ( -0.658, 0.437, 0.063) ( -0.658, 0.437, 0.063) ( 0.01, 0.01, 0.00)
182: 1 ( -0.039, -0.073, 0.047) ( -0.036, -0.064, 0.051) ( 0.01, 0.06, 0.02)
182: bond ( -7.512, 1.783, -2.223) ( -7.509, 1.791, -2.220) ( 0.04, 0.44, 0.14)
182: angle ( 9.520, 8.593, 6.171) ( 9.521, 8.594, 6.173) ( 0.01, 0.01, 0.03)
182: strbnd (-12.566, 3.932, -2.829) (-12.567, 3.932, -2.830) ( 0.00, 0.01, 0.02)
182: torsion ( 0.272, 0.999, -0.774) ( 0.272, 0.999, -0.774) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( 8.163, -13.337, -0.869) ( 8.163, -13.337, -0.869) ( 0.00, 0.00, 0.00)
182: electro ( 2.084, -2.043, 0.571) ( 2.084, -2.043, 0.571) ( 0.00, 0.00, 0.00)
182: 2 ( -0.001, -0.011, 0.004) ( 0.000, -0.009, 0.007) ( 0.00, 0.00, 0.00)
182: bond ( 0.455, 0.358, -0.667) ( 0.457, 0.359, -0.665) ( 0.05, 0.03, 0.16)
182: angle ( 4.611, -3.755, 1.139) ( 4.612, -3.754, 1.139) ( 0.01, 0.02, 0.02)
182: strbnd ( -0.238, 1.721, 0.675) ( -0.238, 1.720, 0.675) ( 0.00, 0.00, 0.01)
182: torsion ( 0.420, -0.286, 0.134) ( 0.420, -0.286, 0.134) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( 3.879, -9.651, 0.860) ( 3.879, -9.651, 0.860) ( 0.00, 0.00, 0.00)
182: electro ( -9.129, 11.602, -2.137) ( -9.129, 11.602, -2.137) ( 0.00, 0.00, 0.00)
182: 3 ( 0.003, -0.013, 0.006) ( 0.004, -0.007, 0.006) ( 0.00, 0.01, 0.00)
182: bond ( 0.045, -0.386, -0.051) ( 0.045, -0.380, -0.051) ( 0.00, 0.23, 0.00)
182: angle ( -3.619, -0.541, 0.864) ( -3.619, -0.541, 0.864) ( 0.02, 0.00, 0.03)
182: strbnd ( -0.660, 0.252, -0.120) ( -0.660, 0.252, -0.120) ( 0.00, 0.00, 0.00)
182: torsion ( -0.212, -0.151, 0.948) ( -0.212, -0.151, 0.948) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( 1.344, -0.504, 0.445) ( 1.344, -0.504, 0.445) ( 0.00, 0.00, 0.00)
182: electro ( 3.105, 1.317, -2.081) ( 3.105, 1.317, -2.081) ( 0.00, 0.00, 0.00)
182: 4 ( 0.044, 0.056, -0.067) ( 0.045, 0.058, -0.063) ( 0.01, 0.01, 0.02)
182: bond ( -0.400, -0.524, 0.650) ( -0.398, -0.522, 0.653) ( 0.04, 0.10, 0.20)
182: angle ( -5.854, 2.869, -1.277) ( -5.853, 2.870, -1.277) ( 0.01, 0.01, 0.01)
182: strbnd ( -1.135, -0.538, 0.610) ( -1.135, -0.538, 0.610) ( 0.01, 0.01, 0.01)
182: torsion ( 0.032, -0.698, -0.538) ( 0.032, -0.698, -0.538) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( 10.552, -8.215, 3.363) ( 10.552, -8.215, 3.363) ( 0.00, 0.00, 0.00)
182: electro ( -3.151, 7.161, -2.875) ( -3.151, 7.161, -2.875) ( 0.00, 0.00, 0.00)
182: 5 ( -0.016, -0.032, -0.036) ( -0.011, -0.028, -0.031) ( 0.01, 0.02, 0.02)
182: bond ( 8.665, -5.869, -2.407) ( 8.668, -5.866, -2.405) ( 0.03, 0.04, 0.11)
182: angle ( 14.891, -11.135, -0.108) ( 14.893, -11.133, -0.105) ( 0.02, 0.02, 0.03)
182: strbnd ( -4.622, 7.292, -0.077) ( -4.623, 7.291, -0.078) ( 0.02, 0.01, 0.01)
182: torsion ( 0.115, -0.478, 0.649) ( 0.115, -0.478, 0.649) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( 0.615, -0.366, 0.687) ( 0.615, -0.366, 0.687) ( 0.00, 0.00, 0.00)
182: electro (-19.678, 10.524, 1.221) (-19.678, 10.524, 1.221) ( 0.00, 0.00, 0.00)
182: 6 ( -0.030, 0.012, 0.002) ( -0.026, 0.016, 0.008) ( 0.01, 0.01, 0.00)
182: bond ( -5.107, 28.856, -3.817) ( -5.104, 28.859, -3.812) ( 0.06, 0.01, 0.13)
182: angle (-16.294, -14.070, -0.576) (-16.291, -14.068, -0.574) ( 0.02, 0.02, 0.12)
182: strbnd ( 14.404, -7.085, 3.027) ( 14.402, -7.086, 3.026) ( 0.01, 0.01, 0.02)
183: torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 7 ( 14.159, -16.794, -29.238) ( 14.160, -16.793, -29.236) ( 0.01, 0.01, 0.01)
183: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01)
183: angle ( 2.378, -0.394, -0.743) ( 2.378, -0.394, -0.742) ( 0.02, 0.01, 0.01)
183: strbnd ( 13.873, -2.530, -4.384) ( 13.873, -2.530, -4.384) ( 0.00, 0.00, 0.00)
183: torsion ( -0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05)
183: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00)
183: angle ( -0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00)
183: strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00)
183: torsion ( -0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 9 (-19.291, -2.738, 27.067) (-19.291, -2.737, 27.069) ( 0.00, 0.04, 0.01)
183: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01)
183: angle ( -1.157, -2.100, 0.740) ( -1.157, -2.099, 0.740) ( 0.03, 0.02, 0.01)
183: strbnd ( -7.020, -12.229, 4.389) ( -7.020, -12.229, 4.389) ( 0.00, 0.00, 0.00)
183: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 10 (-19.016, -5.032, -27.526) (-19.015, -5.031, -27.524) ( 0.00, 0.02, 0.01)
183: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01)
183: angle ( -1.152, -2.108, -0.747) ( -1.152, -2.107, -0.746) ( 0.03, 0.02, 0.01)
183: strbnd ( -7.016, -12.234, -4.385) ( -7.016, -12.234, -4.385) ( 0.00, 0.00, 0.00)
183: torsion ( 0.001, -0.000, -0.000) ( 0.001, -0.000, -0.000) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 11 ( 27.424, 10.493, 15.999) ( 27.427, 10.494, 16.000) ( 0.01, 0.01, 0.00)
183: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00)
183: angle ( 0.001, 1.221, 2.128) ( 0.001, 1.221, 2.129) ( 0.00, 0.03, 0.02)
183: strbnd ( 0.159, 7.384, 12.785) ( 0.159, 7.384, 12.785) ( 0.00, 0.00, 0.00)
183: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02)
180: torsion ( 0.382, -0.345, 0.073) ( 0.382, -0.345, 0.073) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 6.585, -7.344, 1.295) ( 6.585, -7.344, 1.295) ( 0.00, 0.00, 0.01)
180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 7 ( -0.008, 0.056, 0.024) ( -0.002, 0.062, 0.028) ( 0.00, 0.03, 0.01)
180: bond (-17.495, -2.527, 22.456) (-17.491, -2.523, 22.459) ( 0.02, 0.17, 0.01)
180: angle ( 6.906, 4.793, -20.315) ( 6.908, 4.795, -20.313) ( 0.03, 0.05, 0.01)
180: strbnd ( -0.312, 0.860, -1.629) ( -0.313, 0.860, -1.630) ( 0.02, 0.06, 0.07)
180: torsion ( 0.078, 0.540, 0.603) ( 0.078, 0.540, 0.603) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 0.365, 6.410, -7.993) ( 0.365, 6.411, -7.993) ( 0.01, 0.00, 0.00)
180: electro ( 10.449, -10.021, 6.902) ( 10.449, -10.021, 6.902) ( 0.00, 0.00, 0.00)
180: 8 ( -0.016, 0.021, 0.017) ( -0.011, 0.026, 0.023) ( 0.01, 0.01, 0.01)
180: bond ( 5.818, -7.958, 2.136) ( 5.822, -7.954, 2.140) ( 0.08, 0.05, 0.20)
180: angle ( -9.508, 5.167, 2.401) ( -9.507, 5.169, 2.402) ( 0.02, 0.04, 0.07)
180: strbnd ( -1.075, -2.063, 3.999) ( -1.075, -2.064, 3.999) ( 0.05, 0.04, 0.01)
180: torsion ( 1.216, 0.373, -0.759) ( 1.216, 0.373, -0.759) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 3.533, 4.502, -7.760) ( 3.533, 4.502, -7.760) ( 0.00, 0.00, 0.00)
180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 9 ( -0.034, 0.039, 0.014) ( -0.028, 0.044, 0.018) ( 0.02, 0.02, 0.01)
180: bond (-10.691, -17.476, -11.199) (-10.687, -17.472, -11.195) ( 0.04, 0.02, 0.03)
180: angle ( 6.844, 25.523, 4.420) ( 6.847, 25.525, 4.423) ( 0.03, 0.01, 0.05)
180: strbnd ( -0.703, -2.771, 2.914) ( -0.704, -2.772, 2.913) ( 0.03, 0.03, 0.04)
180: torsion ( -1.271, 0.298, -0.007) ( -1.271, 0.298, -0.007) ( 0.01, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( -0.611, 6.133, 7.845) ( -0.611, 6.133, 7.845) ( 0.01, 0.00, 0.00)
180: electro ( 6.398, -11.668, -3.961) ( 6.398, -11.668, -3.961) ( 0.00, 0.00, 0.00)
180: 10 ( -0.043, 0.023, -0.058) ( -0.037, 0.029, -0.053) ( 0.03, 0.01, 0.03)
180: bond ( 2.273, 4.210, -7.157) ( 2.278, 4.215, -7.153) ( 0.20, 0.11, 0.06)
180: angle ( -4.782, -9.381, 5.110) ( -4.780, -9.380, 5.112) ( 0.04, 0.02, 0.04)
180: strbnd ( -0.590, -1.767, -5.703) ( -0.590, -1.768, -5.704) ( 0.03, 0.02, 0.02)
180: torsion ( 0.624, 0.972, 0.410) ( 0.624, 0.972, 0.410) ( 0.00, 0.01, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 2.432, 5.989, 7.283) ( 2.432, 5.989, 7.283) ( 0.00, 0.00, 0.00)
180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 11 ( 0.006, -0.014, 0.008) ( 0.010, -0.008, 0.014) ( 0.00, 0.01, 0.00)
180: bond ( 18.679, -2.807, -6.521) ( 18.682, -2.803, -6.517) ( 0.02, 0.16, 0.07)
180: angle (-21.205, 14.183, 9.289) (-21.203, 14.185, 9.291) ( 0.01, 0.01, 0.02)
180: strbnd ( 1.878, -2.321, -3.338) ( 1.877, -2.322, -3.338) ( 0.08, 0.02, 0.02)
180: torsion ( 0.229, -0.649, -0.324) ( 0.229, -0.649, -0.324) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( -9.496, -1.546, -1.456) ( -9.496, -1.546, -1.456) ( 0.00, 0.01, 0.01)
180: electro ( 9.922, -6.874, 2.359) ( 9.922, -6.874, 2.359) ( 0.00, 0.00, 0.00)
180: 12 ( -0.001, 0.032, 0.005) ( 0.005, 0.038, 0.010) ( 0.00, 0.02, 0.00)
183: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01)
183: angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01)
183: strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00)
183: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 13 (-19.294, -22.069, 15.940) (-19.293, -22.066, 15.940) ( 0.00, 0.01, 0.00)
183: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00)
183: angle ( -1.157, 0.410, 2.200) ( -1.157, 0.410, 2.200) ( 0.03, 0.00, 0.02)
183: strbnd ( -7.007, 2.322, 12.788) ( -7.007, 2.322, 12.788) ( 0.00, 0.00, 0.00)
183: torsion ( 0.002, -0.001, 0.001) ( 0.002, -0.001, 0.001) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: ok 12 # gradients
183: ok 13 # energy
183: ----------------------------------------------------------------------------------------
183:
183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr
183:
183:
183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
183: ----------------------------------------------------------------------------------------
179: torsion ( -0.004, 0.151, -0.129) ( -0.004, 0.151, -0.128) ( 0.00, 0.00, 0.02)
179: oop ( -0.010, 0.040, -0.102) ( -0.008, 0.034, -0.087) ( 0.00, 0.03, 0.16)
179: vdw ( -7.809, -11.860, -3.494) ( -7.809, -11.860, -3.494) ( 0.00, 0.00, 0.00)
179: electro ( -0.323, -0.125, -0.217) ( -0.323, -0.125, -0.217) ( 0.00, 0.00, 0.00)
179: 7 ( -0.284, -0.843, -2.698) ( -0.304, -1.685, -2.039) ( 0.58, 70.96, 24.42)
179: bond ( -8.014, 7.203, 10.301) ( -8.008, 7.206, 10.304) ( 0.07, 0.04, 0.04)
179: angle ( 23.571, -6.002, -12.520) ( 23.573, -6.000, -12.519) ( 0.01, 0.02, 0.01)
179: strbnd ( -5.963, 1.001, 0.741) ( -5.964, 1.001, 0.741) ( 0.01, 0.02, 0.02)
179: torsion ( -2.504, -12.743, 5.344) ( -2.504, -12.742, 5.344) ( 0.00, 0.00, 0.01)
179: oop ( 0.288, 5.178, -4.155) ( 0.261, 4.331, -3.501) ( 0.80, 16.35, 15.74)
179: vdw ( -1.708, 5.497, -2.750) ( -1.708, 5.497, -2.750) ( 0.01, 0.00, 0.00)
179: electro ( -5.954, -0.978, 0.342) ( -5.954, -0.978, 0.342) ( 0.00, 0.00, 0.00)
179: 8 ( -2.332, 4.648, 9.846) ( -2.311, 5.541, 9.465) ( 0.92, 19.20, 3.87)
179: bond ( 7.906, 3.155, 6.283) ( 7.911, 3.158, 6.291) ( 0.07, 0.08, 0.13)
179: angle (-11.927, 11.968, 23.696) (-11.925, 11.969, 23.697) ( 0.02, 0.01, 0.01)
179: strbnd ( -0.172, -3.227, -7.634) ( -0.173, -3.227, -7.635) ( 0.02, 0.01, 0.01)
179: torsion ( -1.724, 6.797, -17.832) ( -1.724, 6.797, -17.832) ( 0.00, 0.01, 0.00)
179: oop ( -0.107, -5.155, 2.589) ( -0.093, -4.267, 2.199) ( 0.16, 17.23, 15.06)
179: vdw ( 4.239, -5.387, 2.000) ( 4.239, -5.387, 2.000) ( 0.00, 0.00, 0.00)
179: electro ( -0.546, -3.502, 0.745) ( -0.546, -3.502, 0.745) ( 0.00, 0.00, 0.00)
179: 9 ( 2.586, -3.839, -7.626) ( 2.603, -4.121, -7.463) ( 0.65, 7.34, 2.13)
179: bond ( 6.677, -9.432, -17.814) ( 6.678, -9.430, -17.808) ( 0.01, 0.02, 0.03)
179: angle ( -3.223, -0.345, -1.026) ( -3.222, -0.345, -1.026) ( 0.03, 0.00, 0.01)
179: strbnd ( -3.032, 4.056, 7.810) ( -3.032, 4.056, 7.810) ( 0.01, 0.00, 0.00)
179: torsion ( -0.306, 6.009, -3.297) ( -0.306, 6.009, -3.297) ( 0.00, 0.00, 0.00)
179: oop ( -0.071, 1.455, -0.797) ( -0.056, 1.171, -0.641) ( 0.11, 19.52, 12.44)
179: vdw ( 7.280, -5.048, 11.866) ( 7.280, -5.048, 11.866) ( 0.00, 0.00, 0.00)
179: electro ( -4.739, -0.534, -4.368) ( -4.739, -0.534, -4.368) ( 0.00, 0.00, 0.00)
179: 10 ( 1.000, -0.547, -0.386) ( 0.966, -0.774, -0.726) ( 3.43, 12.41, 13.13)
179: bond ( 9.695, 23.920, -3.884) ( 9.701, 23.924, -3.884) ( 0.06, 0.02, 0.01)
179: angle (-15.143, -13.685, -10.389) (-15.141, -13.683, -10.388) ( 0.01, 0.01, 0.01)
179: strbnd ( 1.542, -11.914, 0.169) ( 1.542, -11.915, 0.169) ( 0.03, 0.01, 0.00)
179: torsion ( 1.960, -0.605, 10.880) ( 1.960, -0.605, 10.881) ( 0.00, 0.01, 0.01)
179: oop ( 0.202, 1.528, 1.715) ( 0.161, 1.295, 1.373) ( 0.83, 15.24, 19.96)
179: vdw ( 3.415, 0.682, 1.760) ( 3.415, 0.682, 1.760) ( 0.00, 0.01, 0.00)
179: electro ( -0.671, -0.472, -0.637) ( -0.671, -0.472, -0.637) ( 0.00, 0.00, 0.00)
179: 11 ( -0.171, -0.241, -0.542) ( -0.163, -0.080, 0.005) ( 0.12, 3.88, 29.65)
179: bond (-13.094, -5.115, -0.788) (-13.089, -5.111, -0.787) ( 0.04, 0.09, 0.05)
179: angle ( -2.503, 4.242, 11.159) ( -2.501, 4.244, 11.160) ( 0.09, 0.05, 0.00)
179: strbnd ( 10.155, 7.918, -0.812) ( 10.154, 7.917, -0.812) ( 0.01, 0.01, 0.01)
179: torsion ( 1.046, -1.903, -2.449) ( 1.046, -1.903, -2.448) ( 0.00, 0.00, 0.02)
179: oop ( -0.039, -0.779, -2.945) ( -0.038, -0.624, -2.400) ( 0.00, 12.08, 18.52)
179: vdw ( -0.018, -4.278, -1.767) ( -0.018, -4.278, -1.767) ( 0.00, 0.00, 0.00)
179: electro ( 4.282, -0.325, -2.941) ( 4.282, -0.325, -2.941) ( 0.00, 0.00, 0.00)
179: 12 ( 0.049, -0.113, -0.121) ( 0.055, -0.145, -0.246) ( 0.03, 0.36, 1.51)
181: torsion ( -0.004, 0.151, -0.129) ( -0.004, 0.151, -0.128) ( 0.00, 0.00, 0.02)
181: oop ( -0.010, 0.040, -0.102) ( -0.008, 0.034, -0.087) ( 0.00, 0.03, 0.16)
181: vdw ( -7.809, -11.860, -3.494) ( -7.809, -11.860, -3.494) ( 0.00, 0.00, 0.00)
181: electro ( -0.323, -0.125, -0.217) ( -0.323, -0.125, -0.217) ( 0.00, 0.00, 0.00)
181: 7 ( -0.910, -7.772, 3.404) ( -0.861, -7.502, 3.120) ( 4.50, 3.48, 8.32)
181: bond ( -8.014, 7.203, 10.301) ( -8.008, 7.206, 10.304) ( 0.07, 0.04, 0.04)
181: angle ( 23.571, -6.002, -12.520) ( 23.573, -6.000, -12.519) ( 0.01, 0.02, 0.01)
181: strbnd ( -5.963, 1.001, 0.741) ( -5.964, 1.001, 0.741) ( 0.01, 0.02, 0.02)
181: torsion ( -2.513, -12.758, 5.361) ( -2.513, -12.757, 5.361) ( 0.00, 0.00, 0.01)
181: oop ( -0.329, -1.737, 1.929) ( -0.287, -1.471, 1.641) ( 1.39, 15.28, 14.93)
181: vdw ( -1.708, 5.497, -2.750) ( -1.708, 5.497, -2.750) ( 0.01, 0.00, 0.00)
181: electro ( -5.954, -0.978, 0.342) ( -5.954, -0.978, 0.342) ( 0.00, 0.00, 0.00)
181: 8 ( -2.017, 6.847, 8.194) ( -2.033, 7.367, 8.078) ( 0.77, 7.59, 1.41)
181: bond ( 7.906, 3.155, 6.283) ( 7.911, 3.158, 6.291) ( 0.07, 0.08, 0.13)
181: angle (-11.927, 11.968, 23.696) (-11.925, 11.969, 23.697) ( 0.02, 0.01, 0.01)
181: strbnd ( -0.172, -3.227, -7.634) ( -0.173, -3.227, -7.635) ( 0.02, 0.01, 0.01)
181: torsion ( -1.720, 6.773, -17.821) ( -1.720, 6.773, -17.821) ( 0.00, 0.01, 0.00)
181: oop ( 0.204, -2.932, 0.925) ( 0.181, -2.416, 0.801) ( 0.45, 17.59, 11.54)
181: vdw ( 4.239, -5.387, 2.000) ( 4.239, -5.387, 2.000) ( 0.00, 0.00, 0.00)
181: electro ( -0.546, -3.502, 0.745) ( -0.546, -3.502, 0.745) ( 0.00, 0.00, 0.00)
181: 9 ( 2.585, -3.819, -7.637) ( 2.601, -4.100, -7.475) ( 0.65, 7.38, 2.13)
181: bond ( 6.677, -9.432, -17.814) ( 6.678, -9.430, -17.808) ( 0.01, 0.02, 0.03)
181: angle ( -3.223, -0.345, -1.026) ( -3.222, -0.345, -1.026) ( 0.03, 0.00, 0.01)
181: strbnd ( -3.032, 4.056, 7.810) ( -3.032, 4.056, 7.810) ( 0.01, 0.00, 0.00)
181: torsion ( -0.307, 6.030, -3.308) ( -0.307, 6.030, -3.308) ( 0.00, 0.00, 0.00)
181: oop ( -0.071, 1.455, -0.797) ( -0.056, 1.171, -0.641) ( 0.11, 19.52, 12.44)
181: vdw ( 7.280, -5.048, 11.866) ( 7.280, -5.048, 11.866) ( 0.00, 0.00, 0.00)
181: electro ( -4.739, -0.534, -4.368) ( -4.739, -0.534, -4.368) ( 0.00, 0.00, 0.00)
181: 10 ( 1.000, -0.547, -0.386) ( 0.966, -0.774, -0.726) ( 3.43, 12.41, 13.13)
181: bond ( 9.695, 23.920, -3.884) ( 9.701, 23.924, -3.884) ( 0.06, 0.02, 0.01)
181: angle (-15.143, -13.685, -10.389) (-15.141, -13.683, -10.388) ( 0.01, 0.01, 0.01)
181: strbnd ( 1.542, -11.914, 0.169) ( 1.542, -11.915, 0.169) ( 0.03, 0.01, 0.00)
181: torsion ( 1.960, -0.605, 10.880) ( 1.960, -0.605, 10.881) ( 0.00, 0.01, 0.01)
181: oop ( 0.202, 1.528, 1.715) ( 0.161, 1.295, 1.373) ( 0.83, 15.24, 19.96)
181: vdw ( 3.415, 0.682, 1.760) ( 3.415, 0.682, 1.760) ( 0.00, 0.01, 0.00)
181: electro ( -0.671, -0.472, -0.637) ( -0.671, -0.472, -0.637) ( 0.00, 0.00, 0.00)
181: 11 ( -0.171, -0.241, -0.542) ( -0.163, -0.080, 0.005) ( 0.12, 3.88, 29.65)
181: bond (-13.094, -5.115, -0.788) (-13.089, -5.111, -0.787) ( 0.04, 0.09, 0.05)
181: angle ( -2.503, 4.242, 11.159) ( -2.501, 4.244, 11.160) ( 0.09, 0.05, 0.00)
181: strbnd ( 10.155, 7.918, -0.812) ( 10.154, 7.917, -0.812) ( 0.01, 0.01, 0.01)
181: torsion ( 1.046, -1.903, -2.449) ( 1.046, -1.903, -2.448) ( 0.00, 0.00, 0.02)
181: oop ( -0.039, -0.779, -2.945) ( -0.038, -0.624, -2.400) ( 0.00, 12.08, 18.52)
181: vdw ( -0.018, -4.278, -1.767) ( -0.018, -4.278, -1.767) ( 0.00, 0.00, 0.00)
181: electro ( 4.282, -0.325, -2.941) ( 4.282, -0.325, -2.941) ( 0.00, 0.00, 0.00)
181: 12 ( 0.049, -0.113, -0.121) ( 0.055, -0.145, -0.246) ( 0.03, 0.36, 1.51)
182: torsion ( 0.382, -0.345, 0.073) ( 0.382, -0.345, 0.073) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( 6.585, -7.344, 1.295) ( 6.585, -7.344, 1.295) ( 0.00, 0.00, 0.01)
182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 7 ( -0.008, 0.056, 0.024) ( -0.002, 0.062, 0.028) ( 0.00, 0.03, 0.01)
182: bond (-17.495, -2.527, 22.456) (-17.491, -2.523, 22.459) ( 0.02, 0.17, 0.01)
182: angle ( 6.906, 4.793, -20.315) ( 6.908, 4.795, -20.313) ( 0.03, 0.05, 0.01)
182: strbnd ( -0.312, 0.860, -1.629) ( -0.313, 0.860, -1.630) ( 0.02, 0.06, 0.07)
182: torsion ( 0.078, 0.540, 0.603) ( 0.078, 0.540, 0.603) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( 0.365, 6.410, -7.993) ( 0.365, 6.411, -7.993) ( 0.01, 0.00, 0.00)
182: electro ( 10.449, -10.021, 6.902) ( 10.449, -10.021, 6.902) ( 0.00, 0.00, 0.00)
182: 8 ( -0.016, 0.021, 0.017) ( -0.011, 0.026, 0.023) ( 0.01, 0.01, 0.01)
182: bond ( 5.818, -7.958, 2.136) ( 5.822, -7.954, 2.140) ( 0.08, 0.05, 0.20)
182: angle ( -9.508, 5.167, 2.401) ( -9.507, 5.169, 2.402) ( 0.02, 0.04, 0.07)
182: strbnd ( -1.075, -2.063, 3.999) ( -1.075, -2.064, 3.999) ( 0.05, 0.04, 0.01)
182: torsion ( 1.216, 0.373, -0.759) ( 1.216, 0.373, -0.759) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( 3.533, 4.502, -7.760) ( 3.533, 4.502, -7.760) ( 0.00, 0.00, 0.00)
182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 9 ( -0.034, 0.039, 0.014) ( -0.028, 0.044, 0.018) ( 0.02, 0.02, 0.01)
182: bond (-10.691, -17.476, -11.199) (-10.687, -17.472, -11.195) ( 0.04, 0.02, 0.03)
182: angle ( 6.844, 25.523, 4.420) ( 6.847, 25.525, 4.423) ( 0.03, 0.01, 0.05)
182: strbnd ( -0.703, -2.771, 2.914) ( -0.704, -2.772, 2.913) ( 0.03, 0.03, 0.04)
182: torsion ( -1.271, 0.298, -0.007) ( -1.271, 0.298, -0.007) ( 0.01, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( -0.611, 6.133, 7.845) ( -0.611, 6.133, 7.845) ( 0.01, 0.00, 0.00)
182: electro ( 6.398, -11.668, -3.961) ( 6.398, -11.668, -3.961) ( 0.00, 0.00, 0.00)
182: 10 ( -0.043, 0.023, -0.058) ( -0.037, 0.029, -0.053) ( 0.03, 0.01, 0.03)
182: bond ( 2.273, 4.210, -7.157) ( 2.278, 4.215, -7.153) ( 0.20, 0.11, 0.06)
182: angle ( -4.782, -9.381, 5.110) ( -4.780, -9.380, 5.112) ( 0.04, 0.02, 0.04)
182: strbnd ( -0.590, -1.767, -5.703) ( -0.590, -1.768, -5.704) ( 0.03, 0.02, 0.02)
182: torsion ( 0.624, 0.972, 0.410) ( 0.624, 0.972, 0.410) ( 0.00, 0.01, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( 2.432, 5.989, 7.283) ( 2.432, 5.989, 7.283) ( 0.00, 0.00, 0.00)
182: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 11 ( 0.006, -0.014, 0.008) ( 0.010, -0.008, 0.014) ( 0.00, 0.01, 0.00)
182: bond ( 18.679, -2.807, -6.521) ( 18.682, -2.803, -6.517) ( 0.02, 0.16, 0.07)
182: angle (-21.205, 14.183, 9.289) (-21.203, 14.185, 9.291) ( 0.01, 0.01, 0.02)
182: strbnd ( 1.878, -2.321, -3.338) ( 1.877, -2.322, -3.338) ( 0.08, 0.02, 0.02)
182: torsion ( 0.229, -0.649, -0.324) ( 0.229, -0.649, -0.324) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( -9.496, -1.546, -1.456) ( -9.496, -1.546, -1.456) ( 0.00, 0.01, 0.01)
182: electro ( 9.922, -6.874, 2.359) ( 9.922, -6.874, 2.359) ( 0.00, 0.00, 0.00)
182: 12 ( -0.001, 0.032, 0.005) ( 0.005, 0.038, 0.010) ( 0.00, 0.02, 0.00)
180: bond ( 1.992, 4.956, 6.984) ( 1.996, 4.961, 6.989) ( 0.21, 0.09, 0.06)
180: angle ( 3.962, -6.006, -8.362) ( 3.964, -6.004, -8.360) ( 0.04, 0.03, 0.02)
180: strbnd ( 4.498, 2.135, 1.871) ( 4.497, 2.135, 1.870) ( 0.01, 0.03, 0.04)
180: torsion ( -1.062, 0.377, 0.291) ( -1.062, 0.377, 0.291) ( 0.01, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( -9.391, -1.430, -0.779) ( -9.391, -1.430, -0.779) ( 0.00, 0.00, 0.00)
180: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 13 ( 0.009, 0.002, 0.000) ( 0.010, 0.004, 0.003) ( 0.00, 0.00, 0.00)
180: bond ( 0.237, 0.694, 1.067) ( 0.237, 0.695, 1.069) ( 0.00, 0.07, 0.22)
180: angle ( -2.166, 2.271, -0.996) ( -2.166, 2.271, -0.996) ( 0.03, 0.02, 0.02)
180: strbnd ( -0.528, 2.326, -1.506) ( -0.528, 2.326, -1.506) ( 0.00, 0.00, 0.00)
180: torsion ( -0.333, 0.625, -0.333) ( -0.333, 0.625, -0.333) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 2.799, -5.914, 1.768) ( 2.799, -5.914, 1.768) ( 0.00, 0.00, 0.00)
180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 14 ( 0.001, -0.041, -0.025) ( 0.002, -0.038, -0.023) ( 0.00, 0.01, 0.00)
180: bond ( 0.121, 0.978, 0.855) ( 0.121, 0.980, 0.856) ( 0.00, 0.19, 0.12)
180: angle ( -0.835, -2.814, 3.339) ( -0.835, -2.814, 3.339) ( 0.04, 0.01, 0.01)
180: strbnd ( -1.501, -1.444, 1.827) ( -1.501, -1.444, 1.827) ( 0.00, 0.00, 0.00)
180: torsion ( -0.525, 0.316, -0.288) ( -0.525, 0.316, -0.288) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 2.741, 2.922, -5.758) ( 2.741, 2.922, -5.758) ( 0.00, 0.00, 0.00)
180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 15 ( -0.009, -0.007, -0.008) ( -0.006, -0.006, -0.008) ( 0.00, 0.00, 0.00)
180: bond ( 2.025, 0.488, 0.203) ( 2.028, 0.489, 0.203) ( 0.16, 0.01, 0.00)
180: angle ( 0.918, -6.276, 5.935) ( 0.918, -6.276, 5.935) ( 0.00, 0.01, 0.01)
180: strbnd ( 0.315, -0.157, 2.848) ( 0.315, -0.157, 2.848) ( 0.00, 0.00, 0.00)
180: torsion ( 0.156, -0.632, -0.038) ( 0.156, -0.632, -0.038) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( -3.424, 6.571, -8.956) ( -3.423, 6.571, -8.956) ( 0.00, 0.00, 0.00)
180: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 16 ( 0.004, -0.019, -0.010) ( 0.005, -0.017, -0.009) ( 0.00, 0.00, 0.00)
180: bond ( -0.003, -0.033, -0.027) ( -0.003, -0.031, -0.026) ( 0.00, 0.01, 0.00)
180: angle ( 0.672, -2.508, 2.974) ( 0.672, -2.507, 2.974) ( 0.03, 0.01, 0.01)
180: strbnd ( 0.326, -0.072, 0.486) ( 0.326, -0.072, 0.486) ( 0.00, 0.00, 0.00)
180: torsion ( -0.349, -0.122, 0.183) ( -0.349, -0.122, 0.183) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( -0.641, 2.715, -3.627) ( -0.641, 2.716, -3.627) ( 0.00, 0.00, 0.00)
180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 17 ( -0.002, -0.006, -0.010) ( -0.001, -0.005, -0.007) ( 0.00, 0.00, 0.00)
180: bond ( -0.770, -0.513, 1.530) ( -0.769, -0.513, 1.533) ( 0.05, 0.01, 0.16)
180: angle ( 0.484, -0.101, 0.210) ( 0.485, -0.100, 0.210) ( 0.02, 0.00, 0.00)
180: strbnd ( 0.903, -0.019, -1.089) ( 0.903, -0.019, -1.089) ( 0.00, 0.00, 0.00)
180: torsion ( -0.167, -0.152, -0.135) ( -0.167, -0.152, -0.135) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 1 ( -0.184, -0.156, -0.178) ( -0.177, -0.152, -0.170) ( 0.15, 0.07, 0.14)
183: bond ( 12.215, -2.444, -2.026) ( 12.221, -2.440, -2.025) ( 0.05, 0.20, 0.04)
183: angle ( 1.031, 1.567, 0.419) ( 1.033, 1.568, 0.419) ( 0.17, 0.09, 0.01)
183: strbnd ( -0.276, 0.595, 0.200) ( -0.276, 0.595, 0.200) ( 0.00, 0.01, 0.00)
183: torsion ( 0.026, -0.060, 0.134) ( 0.026, -0.060, 0.135) ( 0.00, 0.00, 0.02)
183: oop ( -0.003, 0.011, -0.034) ( -0.003, 0.009, -0.028) ( 0.00, 0.00, 0.02)
183: vdw (-13.301, 0.238, 1.219) (-13.301, 0.238, 1.219) ( 0.00, 0.00, 0.00)
183: electro ( 0.124, -0.062, -0.090) ( 0.124, -0.062, -0.090) ( 0.00, 0.00, 0.00)
183: 2 ( 0.845, -0.251, 0.614) ( 0.850, -0.233, 0.583) ( 0.37, 0.45, 1.87)
183: bond ( 8.668, -9.202, -3.657) ( 8.674, -9.197, -3.657) ( 0.06, 0.06, 0.02)
183: angle ( 1.060, -2.236, -0.846) ( 1.061, -2.234, -0.846) ( 0.15, 0.07, 0.02)
183: strbnd ( -2.306, -0.145, 0.209) ( -2.306, -0.145, 0.209) ( 0.01, 0.00, 0.00)
183: torsion ( -0.009, -0.028, 0.128) ( -0.009, -0.028, 0.129) ( 0.00, 0.00, 0.02)
183: oop ( 0.014, -0.067, 0.198) ( 0.012, -0.056, 0.166) ( 0.00, 0.08, 0.65)
183: vdw ( -6.352, 11.522, 4.701) ( -6.352, 11.522, 4.701) ( 0.00, 0.00, 0.00)
183: electro ( -0.230, -0.094, -0.119) ( -0.230, -0.094, -0.119) ( 0.00, 0.00, 0.00)
183: 3 ( 0.073, 0.716, 1.596) ( 0.084, 0.707, 1.644) ( 0.08, 0.65, 3.02)
183: bond ( -6.462, -14.039, -4.598) ( -6.457, -14.034, -4.597) ( 0.08, 0.04, 0.02)
183: angle ( 4.729, 7.796, 2.474) ( 4.731, 7.798, 2.474) ( 0.04, 0.02, 0.01)
183: strbnd ( 3.737, -3.706, -1.522) ( 3.737, -3.707, -1.522) ( 0.00, 0.00, 0.00)
183: torsion ( 0.300, -2.114, 5.663) ( 0.300, -2.114, 5.664) ( 0.00, 0.01, 0.02)
183: oop ( -0.022, 0.095, -0.277) ( -0.019, 0.079, -0.231) ( 0.01, 0.15, 1.28)
183: vdw ( -2.173, 13.069, 0.311) ( -2.172, 13.069, 0.311) ( 0.01, 0.00, 0.00)
183: electro ( -0.037, -0.384, -0.455) ( -0.037, -0.384, -0.455) ( 0.00, 0.00, 0.00)
183: 4 ( -1.358, -0.473, -0.649) ( -1.353, -0.260, -0.780) ( 0.39, 10.03, 8.48)
183: bond ( -4.734, 2.347, 1.095) ( -4.729, 2.352, 1.096) ( 0.11, 0.20, 0.07)
183: angle (-10.062, -2.611, 4.140) (-10.060, -2.609, 4.140) ( 0.02, 0.07, 0.01)
183: strbnd ( 3.811, 0.602, 0.274) ( 3.811, 0.601, 0.274) ( 0.00, 0.01, 0.00)
183: torsion ( -0.109, 2.386, -1.969) ( -0.109, 2.387, -1.968) ( 0.00, 0.01, 0.06)
183: oop ( 0.013, -1.116, 0.755) ( 0.011, -0.910, 0.622) ( 0.00, 18.44, 10.07)
183: vdw ( 9.138, -2.304, -5.262) ( 9.139, -2.304, -5.262) ( 0.00, 0.00, 0.00)
183: electro ( 0.584, 0.223, 0.317) ( 0.584, 0.223, 0.317) ( 0.00, 0.00, 0.00)
183: 5 ( -0.945, -0.437, -0.547) ( -0.950, -0.380, -0.686) ( 0.41, 2.50, 7.61)
183: bond ( -9.877, 12.321, 6.024) ( -9.872, 12.326, 6.025) ( 0.05, 0.04, 0.01)
183: angle ( 0.777, -3.545, -1.191) ( 0.779, -3.544, -1.191) ( 0.13, 0.04, 0.02)
183: strbnd ( 3.218, 2.140, 0.609) ( 3.218, 2.140, 0.609) ( 0.01, 0.01, 0.00)
183: torsion ( 0.010, 0.739, -2.169) ( 0.010, 0.739, -2.168) ( 0.00, 0.01, 0.06)
183: oop ( 0.069, -0.304, 0.854) ( 0.058, -0.253, 0.713) ( 0.08, 1.53, 12.07)
183: vdw ( 4.433, -11.904, -4.594) ( 4.433, -11.904, -4.594) ( 0.00, 0.00, 0.00)
183: electro ( 0.425, 0.115, -0.080) ( 0.425, 0.115, -0.080) ( 0.00, 0.00, 0.00)
183: 6 ( 0.533, 0.106, -0.757) ( 0.541, 0.107, -0.740) ( 0.44, 0.00, 1.34)
183: bond ( 10.935, 11.123, 2.675) ( 10.940, 11.128, 2.676) ( 0.05, 0.04, 0.03)
183: angle ( -1.841, 0.246, 0.285) ( -1.839, 0.247, 0.285) ( 0.09, 0.04, 0.01)
183: strbnd ( -0.658, 0.437, 0.063) ( -0.658, 0.437, 0.063) ( 0.01, 0.01, 0.00)
179: bond ( -6.964, 10.847, -2.041) ( -6.957, 10.853, -2.041) ( 0.09, 0.05, 0.02)
179: angle ( 3.466, -18.735, 1.444) ( 3.468, -18.732, 1.444) ( 0.06, 0.01, 0.03)
179: strbnd ( 5.241, 10.045, -1.635) ( 5.240, 10.043, -1.635) ( 0.02, 0.01, 0.00)
179: torsion ( -0.277, -0.199, 0.243) ( -0.277, -0.199, 0.244) ( 0.00, 0.00, 0.02)
179: oop ( -0.002, 0.243, 0.879) ( -0.003, 0.205, 0.753) ( 0.00, 0.94, 11.08)
179: vdw ( -1.680, -2.461, 0.754) ( -1.680, -2.461, 0.754) ( 0.00, 0.00, 0.00)
179: electro ( 0.266, 0.147, 0.236) ( 0.266, 0.147, 0.236) ( 0.00, 0.00, 0.00)
179: 13 ( -1.916, 4.711, -0.986) ( -1.911, 4.727, -0.929) ( 0.21, 0.35, 5.65)
179: bond ( -0.615, 7.046, -1.142) ( -0.607, 7.052, -1.141) ( 0.46, 0.08, 0.02)
179: angle ( 9.671, -9.830, 1.897) ( 9.673, -9.828, 1.897) ( 0.02, 0.02, 0.00)
179: strbnd ( 1.450, -2.787, 0.428) ( 1.450, -2.788, 0.428) ( 0.05, 0.05, 0.00)
179: torsion ( -0.027, 0.521, -1.869) ( -0.027, 0.521, -1.868) ( 0.00, 0.00, 0.05)
179: oop ( 0.024, -0.050, -0.214) ( 0.019, -0.041, -0.158) ( 0.01, 0.05, 1.20)
179: vdw (-11.109, 9.890, 1.556) (-11.109, 9.890, 1.556) ( 0.00, 0.00, 0.00)
179: electro ( -1.309, -0.078, -1.642) ( -1.309, -0.078, -1.642) ( 0.00, 0.00, 0.00)
179: 14 ( 6.713, -5.411, 0.328) ( 6.722, -5.394, 0.357) ( 0.13, 0.31, 0.96)
179: bond (-12.462, -21.961, 0.624) (-12.457, -21.955, 0.624) ( 0.04, 0.02, 0.01)
179: angle ( 21.478, 16.756, -1.059) ( 21.481, 16.758, -1.059) ( 0.01, 0.01, 0.00)
179: strbnd ( -5.263, -1.582, -0.270) ( -5.263, -1.582, -0.270) ( 0.01, 0.03, 0.00)
179: torsion ( -0.035, -0.626, 1.222) ( -0.035, -0.626, 1.223) ( 0.00, 0.00, 0.11)
179: oop ( 0.004, -0.049, -0.081) ( 0.005, -0.039, -0.053) ( 0.00, 0.05, 0.23)
179: vdw ( 2.604, 2.443, 0.387) ( 2.604, 2.443, 0.387) ( 0.00, 0.00, 0.00)
179: electro ( 0.386, -0.392, -0.495) ( 0.386, -0.392, -0.495) ( 0.00, 0.00, 0.00)
179: 15 ( -5.129, 0.613, -0.625) ( -5.079, 0.616, -0.328) ( 0.97, 0.16, 18.57)
179: bond ( 11.061, 5.919, -3.067) ( 11.066, 5.923, -3.067) ( 0.04, 0.08, 0.01)
179: angle (-12.299, -15.141, -0.481) (-12.297, -15.140, -0.481) ( 0.02, 0.01, 0.00)
179: strbnd ( -3.290, 0.620, 0.718) ( -3.290, 0.620, 0.718) ( 0.00, 0.01, 0.00)
179: torsion ( -0.712, -0.073, 3.004) ( -0.712, -0.073, 3.005) ( 0.00, 0.00, 0.05)
179: oop ( -0.261, 0.034, -1.913) ( -0.218, 0.030, -1.617) ( 1.11, 0.01, 15.44)
179: vdw ( 0.370, 9.262, 0.830) ( 0.370, 9.262, 0.830) ( 0.00, 0.00, 0.00)
179: electro ( 0.002, -0.007, 0.283) ( 0.002, -0.007, 0.283) ( 0.00, 0.00, 0.00)
179: 16 ( -0.296, 0.185, 0.933) ( -0.303, 0.195, 0.800) ( 0.21, 0.19, 12.45)
179: bond ( 14.452, -16.403, -3.890) ( 14.458, -16.398, -3.890) ( 0.04, 0.03, 0.01)
179: angle (-10.953, 5.321, 1.176) (-10.951, 5.322, 1.176) ( 0.02, 0.03, 0.00)
179: strbnd ( 6.693, 8.480, -0.639) ( 6.693, 8.479, -0.639) ( 0.00, 0.00, 0.00)
179: torsion ( 0.233, -0.130, 1.677) ( 0.233, -0.130, 1.679) ( 0.00, 0.00, 0.08)
179: oop ( 0.089, -0.027, 0.816) ( 0.074, -0.024, 0.681) ( 0.13, 0.01, 11.01)
179: vdw (-10.495, 2.954, 2.887) (-10.495, 2.954, 2.887) ( 0.00, 0.01, 0.00)
179: electro ( -0.314, -0.010, -1.094) ( -0.314, -0.010, -1.094) ( 0.00, 0.00, 0.00)
179: 17 ( -0.587, 0.280, 1.052) ( -0.579, 0.286, 1.057) ( 0.46, 0.17, 0.47)
179: bond ( 11.943, 13.623, 0.244) ( 11.949, 13.628, 0.244) ( 0.05, 0.04, 0.01)
179: angle ( 1.276, -3.469, -0.726) ( 1.277, -3.467, -0.726) ( 0.13, 0.05, 0.00)
179: strbnd ( 0.726, -3.329, -0.300) ( 0.726, -3.330, -0.300) ( 0.01, 0.01, 0.00)
179: torsion ( 0.227, -0.156, 1.421) ( 0.227, -0.156, 1.422) ( 0.00, 0.00, 0.09)
179: oop ( -0.004, 0.002, -0.021) ( -0.003, 0.002, -0.018) ( 0.00, 0.00, 0.01)
181: bond ( -6.964, 10.847, -2.041) ( -6.957, 10.853, -2.041) ( 0.09, 0.05, 0.02)
181: angle ( 3.466, -18.735, 1.444) ( 3.468, -18.732, 1.444) ( 0.06, 0.01, 0.03)
181: strbnd ( 5.241, 10.045, -1.635) ( 5.240, 10.043, -1.635) ( 0.02, 0.01, 0.00)
181: torsion ( -0.277, -0.199, 0.243) ( -0.277, -0.199, 0.244) ( 0.00, 0.00, 0.02)
181: oop ( -0.002, 0.243, 0.879) ( -0.003, 0.205, 0.753) ( 0.00, 0.94, 11.08)
181: vdw ( -1.680, -2.461, 0.754) ( -1.680, -2.461, 0.754) ( 0.00, 0.00, 0.00)
181: electro ( 0.266, 0.147, 0.236) ( 0.266, 0.147, 0.236) ( 0.00, 0.00, 0.00)
181: 13 ( -1.916, 4.711, -0.986) ( -1.911, 4.727, -0.929) ( 0.21, 0.35, 5.65)
181: bond ( -0.615, 7.046, -1.142) ( -0.607, 7.052, -1.141) ( 0.46, 0.08, 0.02)
181: angle ( 9.671, -9.830, 1.897) ( 9.673, -9.828, 1.897) ( 0.02, 0.02, 0.00)
181: strbnd ( 1.450, -2.787, 0.428) ( 1.450, -2.788, 0.428) ( 0.05, 0.05, 0.00)
181: torsion ( -0.027, 0.521, -1.869) ( -0.027, 0.521, -1.868) ( 0.00, 0.00, 0.05)
181: oop ( 0.024, -0.050, -0.214) ( 0.019, -0.041, -0.158) ( 0.01, 0.05, 1.20)
181: vdw (-11.109, 9.890, 1.556) (-11.109, 9.890, 1.556) ( 0.00, 0.00, 0.00)
181: electro ( -1.309, -0.078, -1.642) ( -1.309, -0.078, -1.642) ( 0.00, 0.00, 0.00)
181: 14 ( 6.713, -5.411, 0.328) ( 6.722, -5.394, 0.357) ( 0.13, 0.31, 0.96)
181: bond (-12.462, -21.961, 0.624) (-12.457, -21.955, 0.624) ( 0.04, 0.02, 0.01)
181: angle ( 21.478, 16.756, -1.059) ( 21.481, 16.758, -1.059) ( 0.01, 0.01, 0.00)
181: strbnd ( -5.263, -1.582, -0.270) ( -5.263, -1.582, -0.270) ( 0.01, 0.03, 0.00)
181: torsion ( -0.035, -0.626, 1.222) ( -0.035, -0.626, 1.223) ( 0.00, 0.00, 0.11)
181: oop ( 0.004, -0.049, -0.081) ( 0.005, -0.039, -0.053) ( 0.00, 0.05, 0.23)
181: vdw ( 2.604, 2.443, 0.387) ( 2.604, 2.443, 0.387) ( 0.00, 0.00, 0.00)
181: electro ( 0.386, -0.392, -0.495) ( 0.386, -0.392, -0.495) ( 0.00, 0.00, 0.00)
181: 15 ( -5.129, 0.613, -0.625) ( -5.079, 0.616, -0.328) ( 0.97, 0.16, 18.57)
181: bond ( 11.061, 5.919, -3.067) ( 11.066, 5.923, -3.067) ( 0.04, 0.08, 0.01)
181: angle (-12.299, -15.141, -0.481) (-12.297, -15.140, -0.481) ( 0.02, 0.01, 0.00)
181: strbnd ( -3.290, 0.620, 0.718) ( -3.290, 0.620, 0.718) ( 0.00, 0.01, 0.00)
181: torsion ( -0.712, -0.073, 3.004) ( -0.712, -0.073, 3.005) ( 0.00, 0.00, 0.05)
181: oop ( -0.261, 0.034, -1.913) ( -0.218, 0.030, -1.617) ( 1.11, 0.01, 15.44)
181: vdw ( 0.370, 9.262, 0.830) ( 0.370, 9.262, 0.830) ( 0.00, 0.00, 0.00)
181: electro ( 0.002, -0.007, 0.283) ( 0.002, -0.007, 0.283) ( 0.00, 0.00, 0.00)
181: 16 ( -0.296, 0.185, 0.933) ( -0.303, 0.195, 0.800) ( 0.21, 0.19, 12.45)
181: bond ( 14.452, -16.403, -3.890) ( 14.458, -16.398, -3.890) ( 0.04, 0.03, 0.01)
181: angle (-10.953, 5.321, 1.176) (-10.951, 5.322, 1.176) ( 0.02, 0.03, 0.00)
181: strbnd ( 6.693, 8.480, -0.639) ( 6.693, 8.479, -0.639) ( 0.00, 0.00, 0.00)
181: torsion ( 0.233, -0.130, 1.677) ( 0.233, -0.130, 1.679) ( 0.00, 0.00, 0.08)
181: oop ( 0.089, -0.027, 0.816) ( 0.074, -0.024, 0.681) ( 0.13, 0.01, 11.01)
181: vdw (-10.495, 2.954, 2.887) (-10.495, 2.954, 2.887) ( 0.00, 0.01, 0.00)
181: electro ( -0.314, -0.010, -1.094) ( -0.314, -0.010, -1.094) ( 0.00, 0.00, 0.00)
181: 17 ( -0.587, 0.280, 1.052) ( -0.579, 0.286, 1.057) ( 0.46, 0.17, 0.47)
181: bond ( 11.943, 13.623, 0.244) ( 11.949, 13.628, 0.244) ( 0.05, 0.04, 0.01)
181: angle ( 1.276, -3.469, -0.726) ( 1.277, -3.467, -0.726) ( 0.13, 0.05, 0.00)
181: strbnd ( 0.726, -3.329, -0.300) ( 0.726, -3.330, -0.300) ( 0.01, 0.01, 0.00)
181: torsion ( 0.227, -0.156, 1.421) ( 0.227, -0.156, 1.422) ( 0.00, 0.00, 0.09)
181: oop ( -0.004, 0.002, -0.021) ( -0.003, 0.002, -0.018) ( 0.00, 0.00, 0.01)
182: bond ( 1.992, 4.956, 6.984) ( 1.996, 4.961, 6.989) ( 0.21, 0.09, 0.06)
182: angle ( 3.962, -6.006, -8.362) ( 3.964, -6.004, -8.360) ( 0.04, 0.03, 0.02)
182: strbnd ( 4.498, 2.135, 1.871) ( 4.497, 2.135, 1.870) ( 0.01, 0.03, 0.04)
182: torsion ( -1.062, 0.377, 0.291) ( -1.062, 0.377, 0.291) ( 0.01, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( -9.391, -1.430, -0.779) ( -9.391, -1.430, -0.779) ( 0.00, 0.00, 0.00)
182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 13 ( 0.009, 0.002, 0.000) ( 0.010, 0.004, 0.003) ( 0.00, 0.00, 0.00)
182: bond ( 0.237, 0.694, 1.067) ( 0.237, 0.695, 1.069) ( 0.00, 0.07, 0.22)
182: angle ( -2.166, 2.271, -0.996) ( -2.166, 2.271, -0.996) ( 0.03, 0.02, 0.02)
182: strbnd ( -0.528, 2.326, -1.506) ( -0.528, 2.326, -1.506) ( 0.00, 0.00, 0.00)
182: torsion ( -0.333, 0.625, -0.333) ( -0.333, 0.625, -0.333) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( 2.799, -5.914, 1.768) ( 2.799, -5.914, 1.768) ( 0.00, 0.00, 0.00)
182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 14 ( 0.001, -0.041, -0.025) ( 0.002, -0.038, -0.023) ( 0.00, 0.01, 0.00)
182: bond ( 0.121, 0.978, 0.855) ( 0.121, 0.980, 0.856) ( 0.00, 0.19, 0.12)
182: angle ( -0.835, -2.814, 3.339) ( -0.835, -2.814, 3.339) ( 0.04, 0.01, 0.01)
182: strbnd ( -1.501, -1.444, 1.827) ( -1.501, -1.444, 1.827) ( 0.00, 0.00, 0.00)
182: torsion ( -0.525, 0.316, -0.288) ( -0.525, 0.316, -0.288) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( 2.741, 2.922, -5.758) ( 2.741, 2.922, -5.758) ( 0.00, 0.00, 0.00)
182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 15 ( -0.009, -0.007, -0.008) ( -0.006, -0.006, -0.008) ( 0.00, 0.00, 0.00)
182: bond ( 2.025, 0.488, 0.203) ( 2.028, 0.489, 0.203) ( 0.16, 0.01, 0.00)
182: angle ( 0.918, -6.276, 5.935) ( 0.918, -6.276, 5.935) ( 0.00, 0.01, 0.01)
182: strbnd ( 0.315, -0.157, 2.848) ( 0.315, -0.157, 2.848) ( 0.00, 0.00, 0.00)
182: torsion ( 0.156, -0.632, -0.038) ( 0.156, -0.632, -0.038) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( -3.424, 6.571, -8.956) ( -3.423, 6.571, -8.956) ( 0.00, 0.00, 0.00)
182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 16 ( 0.004, -0.019, -0.010) ( 0.005, -0.017, -0.009) ( 0.00, 0.00, 0.00)
182: bond ( -0.003, -0.033, -0.027) ( -0.003, -0.031, -0.026) ( 0.00, 0.01, 0.00)
182: angle ( 0.672, -2.508, 2.974) ( 0.672, -2.507, 2.974) ( 0.03, 0.01, 0.01)
182: strbnd ( 0.326, -0.072, 0.486) ( 0.326, -0.072, 0.486) ( 0.00, 0.00, 0.00)
182: torsion ( -0.349, -0.122, 0.183) ( -0.349, -0.122, 0.183) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( -0.641, 2.715, -3.627) ( -0.641, 2.716, -3.627) ( 0.00, 0.00, 0.00)
182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 17 ( -0.002, -0.006, -0.010) ( -0.001, -0.005, -0.007) ( 0.00, 0.00, 0.00)
182: bond ( -0.770, -0.513, 1.530) ( -0.769, -0.513, 1.533) ( 0.05, 0.01, 0.16)
182: angle ( 0.484, -0.101, 0.210) ( 0.485, -0.100, 0.210) ( 0.02, 0.00, 0.00)
182: strbnd ( 0.903, -0.019, -1.089) ( 0.903, -0.019, -1.089) ( 0.00, 0.00, 0.00)
182: torsion ( -0.167, -0.152, -0.135) ( -0.167, -0.152, -0.135) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( -0.453, 0.779, -0.526) ( -0.453, 0.779, -0.526) ( 0.00, 0.00, 0.00)
180: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 18 ( 0.009, -0.007, -0.006) ( 0.013, -0.006, -0.005) ( 0.00, 0.00, 0.00)
180: bond ( -0.186, -0.031, -0.038) ( -0.183, -0.031, -0.038) ( 0.06, 0.00, 0.00)
180: angle ( -0.001, -3.690, 3.012) ( -0.001, -3.689, 3.012) ( 0.00, 0.01, 0.01)
180: strbnd ( -0.238, -0.555, 0.057) ( -0.238, -0.555, 0.057) ( 0.00, 0.00, 0.00)
180: torsion ( -0.181, 0.195, 0.704) ( -0.181, 0.195, 0.704) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 0.615, 4.074, -3.740) ( 0.615, 4.074, -3.740) ( 0.00, 0.00, 0.00)
180: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 19 ( 0.019, -0.041, 0.008) ( 0.020, -0.038, 0.009) ( 0.00, 0.01, 0.00)
180: bond ( 0.677, -1.445, 0.292) ( 0.678, -1.442, 0.292) ( 0.04, 0.19, 0.00)
180: angle ( -1.005, -1.216, -3.671) ( -1.005, -1.216, -3.670) ( 0.04, 0.01, 0.02)
180: strbnd ( -1.742, -0.148, -1.789) ( -1.742, -0.148, -1.789) ( 0.00, 0.00, 0.00)
180: torsion ( 0.210, 0.090, -0.042) ( 0.210, 0.090, -0.042) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 1.877, 2.677, 5.218) ( 1.877, 2.677, 5.218) ( 0.00, 0.00, 0.00)
180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 20 ( -0.005, -0.001, 0.002) ( -0.002, -0.000, 0.003) ( 0.00, 0.00, 0.00)
180: bond ( -0.952, -0.106, 0.112) ( -0.948, -0.106, 0.112) ( 0.32, 0.00, 0.00)
180: angle ( 0.138, -5.030, -3.586) ( 0.138, -5.030, -3.585) ( 0.00, 0.01, 0.02)
180: strbnd ( 0.526, -1.605, -1.670) ( 0.526, -1.605, -1.670) ( 0.00, 0.00, 0.00)
180: torsion ( 0.072, -0.421, 0.214) ( 0.072, -0.421, 0.214) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 0.210, 7.161, 4.932) ( 0.210, 7.161, 4.932) ( 0.00, 0.00, 0.00)
180: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 21 ( 0.018, -0.034, 0.016) ( 0.019, -0.031, 0.017) ( 0.00, 0.01, 0.00)
180: bond ( 0.310, -0.673, 0.202) ( 0.310, -0.671, 0.202) ( 0.02, 0.18, 0.00)
180: angle ( 0.167, -1.396, -4.895) ( 0.167, -1.396, -4.895) ( 0.01, 0.01, 0.01)
180: strbnd ( 0.282, -0.193, -0.326) ( 0.282, -0.193, -0.326) ( 0.00, 0.00, 0.00)
180: torsion ( -0.415, -0.240, -0.161) ( -0.415, -0.240, -0.161) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( -0.326, 2.469, 5.196) ( -0.326, 2.469, 5.196) ( 0.00, 0.00, 0.00)
180: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 22 ( 0.021, 0.013, 0.021) ( 0.022, 0.015, 0.022) ( 0.00, 0.00, 0.00)
180: bond ( -0.705, -1.304, -1.176) ( -0.704, -1.303, -1.174) ( 0.03, 0.12, 0.11)
180: angle ( 0.266, 0.180, -0.359) ( 0.266, 0.180, -0.359) ( 0.01, 0.00, 0.01)
180: strbnd ( 0.688, 1.241, 0.578) ( 0.688, 1.241, 0.578) ( 0.00, 0.00, 0.00)
180: torsion ( -0.120, 0.072, -0.007) ( -0.120, 0.072, -0.007) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( -0.109, -0.174, 0.986) ( -0.109, -0.174, 0.986) ( 0.00, 0.00, 0.00)
180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 23 ( -0.000, -0.006, -0.006) ( 0.003, -0.006, -0.006) ( 0.00, 0.00, 0.00)
180: bond ( -0.046, -0.002, 0.007) ( -0.043, -0.002, 0.007) ( 0.02, 0.00, 0.00)
183: torsion ( -0.004, 0.151, -0.129) ( -0.004, 0.151, -0.128) ( 0.00, 0.00, 0.02)
183: oop ( -0.010, 0.040, -0.102) ( -0.008, 0.034, -0.087) ( 0.00, 0.03, 0.16)
183: vdw ( -7.809, -11.860, -3.494) ( -7.809, -11.860, -3.494) ( 0.00, 0.00, 0.00)
183: electro ( -0.081, -0.031, -0.054) ( -0.081, -0.031, -0.054) ( 0.00, 0.00, 0.00)
183: 7 ( 4.182, -0.110, -2.955) ( 4.161, -0.952, -2.296) ( 0.49, 9.24, 22.30)
183: bond ( -8.014, 7.203, 10.301) ( -8.008, 7.206, 10.304) ( 0.07, 0.04, 0.04)
183: angle ( 23.571, -6.002, -12.520) ( 23.573, -6.000, -12.519) ( 0.01, 0.02, 0.01)
183: strbnd ( -5.963, 1.001, 0.741) ( -5.964, 1.001, 0.741) ( 0.01, 0.02, 0.02)
183: torsion ( -2.504, -12.743, 5.344) ( -2.504, -12.742, 5.344) ( 0.00, 0.00, 0.01)
183: oop ( 0.288, 5.178, -4.155) ( 0.261, 4.331, -3.501) ( 0.80, 16.35, 15.74)
183: vdw ( -1.708, 5.497, -2.750) ( -1.708, 5.497, -2.750) ( 0.01, 0.00, 0.00)
183: electro ( -1.488, -0.244, 0.085) ( -1.488, -0.244, 0.085) ( 0.00, 0.00, 0.00)
183: 8 ( -1.923, 7.274, 9.287) ( -1.901, 8.167, 8.906) ( 1.12, 12.27, 4.10)
183: bond ( 7.906, 3.155, 6.283) ( 7.911, 3.158, 6.291) ( 0.07, 0.08, 0.13)
183: angle (-11.927, 11.968, 23.696) (-11.925, 11.969, 23.697) ( 0.02, 0.01, 0.01)
183: strbnd ( -0.172, -3.227, -7.634) ( -0.173, -3.227, -7.635) ( 0.02, 0.01, 0.01)
183: torsion ( -1.724, 6.797, -17.832) ( -1.724, 6.797, -17.832) ( 0.00, 0.01, 0.00)
183: oop ( -0.107, -5.155, 2.589) ( -0.093, -4.267, 2.199) ( 0.16, 17.23, 15.06)
183: vdw ( 4.239, -5.387, 2.000) ( 4.239, -5.387, 2.000) ( 0.00, 0.00, 0.00)
183: electro ( -0.137, -0.875, 0.186) ( -0.137, -0.875, 0.186) ( 0.00, 0.00, 0.00)
183: 9 ( 6.140, -3.439, -4.350) ( 6.157, -3.721, -4.188) ( 0.27, 8.20, 3.73)
183: bond ( 6.677, -9.432, -17.814) ( 6.678, -9.430, -17.808) ( 0.01, 0.02, 0.03)
183: angle ( -3.223, -0.345, -1.026) ( -3.222, -0.345, -1.026) ( 0.03, 0.00, 0.01)
183: strbnd ( -3.032, 4.056, 7.810) ( -3.032, 4.056, 7.810) ( 0.01, 0.00, 0.00)
183: torsion ( -0.306, 6.009, -3.297) ( -0.306, 6.009, -3.297) ( 0.00, 0.00, 0.00)
183: oop ( -0.071, 1.455, -0.797) ( -0.056, 1.171, -0.641) ( 0.11, 19.52, 12.44)
183: vdw ( 7.280, -5.048, 11.866) ( 7.280, -5.048, 11.866) ( 0.00, 0.00, 0.00)
183: electro ( -1.185, -0.133, -1.092) ( -1.185, -0.133, -1.092) ( 0.00, 0.00, 0.00)
183: 10 ( 1.503, -0.193, 0.092) ( 1.469, -0.420, -0.248) ( 2.28, 4.37, 3.13)
183: bond ( 9.695, 23.920, -3.884) ( 9.701, 23.924, -3.884) ( 0.06, 0.02, 0.01)
183: angle (-15.143, -13.685, -10.389) (-15.141, -13.683, -10.388) ( 0.01, 0.01, 0.01)
183: strbnd ( 1.542, -11.914, 0.169) ( 1.542, -11.915, 0.169) ( 0.03, 0.01, 0.00)
183: torsion ( 1.960, -0.605, 10.880) ( 1.960, -0.605, 10.881) ( 0.00, 0.01, 0.01)
183: oop ( 0.202, 1.528, 1.715) ( 0.161, 1.295, 1.373) ( 0.83, 15.24, 19.96)
183: vdw ( 3.415, 0.682, 1.760) ( 3.415, 0.682, 1.760) ( 0.00, 0.01, 0.00)
183: electro ( -0.168, -0.118, -0.159) ( -0.168, -0.118, -0.159) ( 0.00, 0.00, 0.00)
183: 11 ( -3.382, 0.002, 1.664) ( -3.375, 0.163, 2.211) ( 0.21, 0.04, 32.88)
183: bond (-13.094, -5.115, -0.788) (-13.089, -5.111, -0.787) ( 0.04, 0.09, 0.05)
183: angle ( -2.503, 4.242, 11.159) ( -2.501, 4.244, 11.160) ( 0.09, 0.05, 0.00)
183: strbnd ( 10.155, 7.918, -0.812) ( 10.154, 7.917, -0.812) ( 0.01, 0.01, 0.01)
183: torsion ( 1.046, -1.903, -2.449) ( 1.046, -1.903, -2.448) ( 0.00, 0.00, 0.02)
183: oop ( -0.039, -0.779, -2.945) ( -0.038, -0.624, -2.400) ( 0.00, 12.08, 18.52)
183: vdw ( -0.018, -4.278, -1.767) ( -0.018, -4.278, -1.767) ( 0.00, 0.00, 0.00)
183: electro ( 1.070, -0.081, -0.735) ( 1.070, -0.081, -0.735) ( 0.00, 0.00, 0.00)
183: 12 ( -0.151, -0.223, -0.298) ( -0.144, -0.255, -0.423) ( 0.09, 0.71, 3.72)
179: vdw (-14.498, -6.002, 0.935) (-14.498, -6.002, 0.935) ( 0.00, 0.00, 0.00)
179: electro ( -0.257, -0.389, -0.500) ( -0.257, -0.389, -0.500) ( 0.00, 0.00, 0.00)
179: 18 ( -0.846, -0.010, 0.550) ( -0.842, 0.000, 0.524) ( 0.36, 0.01, 1.42)
179: bond ( -3.720, 10.016, 1.464) ( -3.714, 10.021, 1.464) ( 0.15, 0.06, 0.01)
179: angle ( 3.372, 1.996, -0.096) ( 3.374, 1.998, -0.096) ( 0.05, 0.09, 0.00)
179: strbnd ( 1.201, -0.848, -0.145) ( 1.201, -0.848, -0.145) ( 0.02, 0.01, 0.00)
179: torsion ( 0.005, -0.001, 0.213) ( 0.005, -0.001, 0.214) ( 0.00, 0.00, 0.03)
179: oop ( 0.015, -0.016, 0.164) ( 0.013, -0.013, 0.137) ( 0.00, 0.00, 0.45)
179: vdw ( -1.486, -11.784, -0.891) ( -1.486, -11.784, -0.891) ( 0.00, 0.00, 0.00)
179: electro ( -0.234, 0.627, -0.159) ( -0.234, 0.627, -0.159) ( 0.00, 0.00, 0.00)
179: 19 ( -0.802, -0.231, -0.241) ( -0.792, -0.227, -0.209) ( 0.79, 0.10, 0.77)
179: bond ( -3.439, 12.608, 1.190) ( -3.434, 12.614, 1.190) ( 0.17, 0.04, 0.02)
179: angle ( -7.033, 2.531, 1.010) ( -7.031, 2.533, 1.010) ( 0.02, 0.06, 0.01)
179: strbnd ( -0.939, -6.205, -0.494) ( -0.939, -6.206, -0.494) ( 0.02, 0.00, 0.00)
179: torsion ( 0.083, -0.036, 0.405) ( 0.083, -0.036, 0.406) ( 0.00, 0.00, 0.05)
179: oop ( -0.015, 0.016, -0.180) ( -0.012, 0.013, -0.149) ( 0.00, 0.00, 0.55)
179: vdw ( 11.128, -8.501, -1.965) ( 11.128, -8.501, -1.965) ( 0.00, 0.00, 0.00)
179: electro ( -0.587, -0.644, -0.207) ( -0.587, -0.644, -0.207) ( 0.00, 0.00, 0.00)
179: 20 ( -0.443, -0.226, -0.393) ( -0.448, -0.219, -0.464) ( 0.20, 0.16, 2.79)
179: bond (-23.028, 1.536, 2.475) (-23.023, 1.541, 2.475) ( 0.02, 0.33, 0.01)
179: angle ( 15.846, -1.882, -2.254) ( 15.848, -1.881, -2.254) ( 0.01, 0.09, 0.00)
179: strbnd ( -4.096, 7.781, 0.817) ( -4.097, 7.781, 0.817) ( 0.00, 0.00, 0.00)
179: torsion ( 0.129, 0.136, 0.405) ( 0.129, 0.136, 0.407) ( 0.00, 0.00, 0.05)
179: oop ( 0.078, -0.007, 0.518) ( 0.066, -0.007, 0.445) ( 0.09, 0.00, 3.76)
179: vdw ( 11.264, -7.207, -2.094) ( 11.264, -7.207, -2.094) ( 0.00, 0.00, 0.00)
179: electro ( -0.635, -0.582, -0.260) ( -0.635, -0.582, -0.260) ( 0.00, 0.00, 0.00)
179: 21 ( 0.070, 0.058, 0.371) ( 0.080, -0.012, 0.135) ( 0.07, 0.40, 8.76)
179: bond ( 7.503, -21.569, 13.282) ( 7.507, -21.565, 13.286) ( 0.05, 0.02, 0.03)
179: angle ( -8.074, 14.944, -23.421) ( -8.072, 14.947, -23.419) ( 0.03, 0.01, 0.01)
179: strbnd ( 2.250, 2.780, 1.796) ( 2.249, 2.779, 1.795) ( 0.04, 0.04, 0.03)
179: torsion ( -0.293, 1.133, 8.011) ( -0.293, 1.133, 8.011) ( 0.00, 0.01, 0.00)
179: oop ( -0.019, 0.274, 0.893) ( -0.014, 0.200, 0.651) ( 0.01, 2.04, 21.55)
179: vdw ( -0.617, 2.348, -0.996) ( -0.617, 2.348, -0.996) ( 0.00, 0.00, 0.00)
179: electro ( -0.681, 0.147, 0.808) ( -0.681, 0.147, 0.808) ( 0.00, 0.00, 0.00)
179: 22 ( 0.335, -0.174, 0.517) ( 0.341, -0.168, 0.522) ( 0.18, 0.10, 0.29)
179: bond ( 10.845, -2.778, -8.094) ( 10.850, -2.774, -8.090) ( 0.04, 0.15, 0.05)
179: angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03)
179: strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03)
179: torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00)
179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18)
179: bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21)
181: vdw (-14.498, -6.002, 0.935) (-14.498, -6.002, 0.935) ( 0.00, 0.00, 0.00)
181: electro ( -0.257, -0.389, -0.500) ( -0.257, -0.389, -0.500) ( 0.00, 0.00, 0.00)
181: 18 ( -0.846, -0.010, 0.550) ( -0.842, 0.000, 0.524) ( 0.36, 0.01, 1.42)
181: bond ( -3.720, 10.016, 1.464) ( -3.714, 10.021, 1.464) ( 0.15, 0.06, 0.01)
181: angle ( 3.372, 1.996, -0.096) ( 3.374, 1.998, -0.096) ( 0.05, 0.09, 0.00)
181: strbnd ( 1.201, -0.848, -0.145) ( 1.201, -0.848, -0.145) ( 0.02, 0.01, 0.00)
181: torsion ( 0.005, -0.001, 0.213) ( 0.005, -0.001, 0.214) ( 0.00, 0.00, 0.03)
181: oop ( 0.015, -0.016, 0.164) ( 0.013, -0.013, 0.137) ( 0.00, 0.00, 0.45)
181: vdw ( -1.486, -11.784, -0.891) ( -1.486, -11.784, -0.891) ( 0.00, 0.00, 0.00)
181: electro ( -0.234, 0.627, -0.159) ( -0.234, 0.627, -0.159) ( 0.00, 0.00, 0.00)
181: 19 ( -0.802, -0.231, -0.241) ( -0.792, -0.227, -0.209) ( 0.79, 0.10, 0.77)
181: bond ( -3.439, 12.608, 1.190) ( -3.434, 12.614, 1.190) ( 0.17, 0.04, 0.02)
181: angle ( -7.033, 2.531, 1.010) ( -7.031, 2.533, 1.010) ( 0.02, 0.06, 0.01)
181: strbnd ( -0.939, -6.205, -0.494) ( -0.939, -6.206, -0.494) ( 0.02, 0.00, 0.00)
181: torsion ( 0.083, -0.036, 0.405) ( 0.083, -0.036, 0.406) ( 0.00, 0.00, 0.05)
181: oop ( -0.015, 0.016, -0.180) ( -0.012, 0.013, -0.149) ( 0.00, 0.00, 0.55)
181: vdw ( 11.128, -8.501, -1.965) ( 11.128, -8.501, -1.965) ( 0.00, 0.00, 0.00)
181: electro ( -0.587, -0.644, -0.207) ( -0.587, -0.644, -0.207) ( 0.00, 0.00, 0.00)
181: 20 ( -0.443, -0.226, -0.393) ( -0.448, -0.219, -0.464) ( 0.20, 0.16, 2.79)
181: bond (-23.028, 1.536, 2.475) (-23.023, 1.541, 2.475) ( 0.02, 0.33, 0.01)
181: angle ( 15.846, -1.882, -2.254) ( 15.848, -1.881, -2.254) ( 0.01, 0.09, 0.00)
181: strbnd ( -4.096, 7.781, 0.817) ( -4.097, 7.781, 0.817) ( 0.00, 0.00, 0.00)
181: torsion ( 0.129, 0.136, 0.405) ( 0.129, 0.136, 0.407) ( 0.00, 0.00, 0.05)
181: oop ( 0.078, -0.007, 0.518) ( 0.066, -0.007, 0.445) ( 0.09, 0.00, 3.76)
181: vdw ( 11.264, -7.207, -2.094) ( 11.264, -7.207, -2.094) ( 0.00, 0.00, 0.00)
181: electro ( -0.635, -0.582, -0.260) ( -0.635, -0.582, -0.260) ( 0.00, 0.00, 0.00)
181: 21 ( 0.070, 0.058, 0.371) ( 0.080, -0.012, 0.135) ( 0.07, 0.40, 8.76)
181: bond ( 7.503, -21.569, 13.282) ( 7.507, -21.565, 13.286) ( 0.05, 0.02, 0.03)
181: angle ( -8.074, 14.944, -23.421) ( -8.072, 14.947, -23.419) ( 0.03, 0.01, 0.01)
181: strbnd ( 2.250, 2.780, 1.796) ( 2.249, 2.779, 1.795) ( 0.04, 0.04, 0.03)
181: torsion ( -0.293, 1.133, 8.011) ( -0.293, 1.133, 8.011) ( 0.00, 0.01, 0.00)
181: oop ( -0.019, 0.274, 0.893) ( -0.014, 0.200, 0.651) ( 0.01, 2.04, 21.55)
181: vdw ( -0.617, 2.348, -0.996) ( -0.617, 2.348, -0.996) ( 0.00, 0.00, 0.00)
181: electro ( -0.681, 0.147, 0.808) ( -0.681, 0.147, 0.808) ( 0.00, 0.00, 0.00)
181: 22 ( 0.335, -0.174, 0.517) ( 0.341, -0.168, 0.522) ( 0.18, 0.10, 0.29)
181: bond ( 10.845, -2.778, -8.094) ( 10.850, -2.774, -8.090) ( 0.04, 0.15, 0.05)
181: angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03)
181: strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03)
181: torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18)
181: bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21)
182: vdw ( -0.453, 0.779, -0.526) ( -0.453, 0.779, -0.526) ( 0.00, 0.00, 0.00)
182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 18 ( 0.009, -0.007, -0.006) ( 0.013, -0.006, -0.005) ( 0.00, 0.00, 0.00)
182: bond ( -0.186, -0.031, -0.038) ( -0.183, -0.031, -0.038) ( 0.06, 0.00, 0.00)
182: angle ( -0.001, -3.690, 3.012) ( -0.001, -3.689, 3.012) ( 0.00, 0.01, 0.01)
182: strbnd ( -0.238, -0.555, 0.057) ( -0.238, -0.555, 0.057) ( 0.00, 0.00, 0.00)
182: torsion ( -0.181, 0.195, 0.704) ( -0.181, 0.195, 0.704) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( 0.615, 4.074, -3.740) ( 0.615, 4.074, -3.740) ( 0.00, 0.00, 0.00)
182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 19 ( 0.019, -0.041, 0.008) ( 0.020, -0.038, 0.009) ( 0.00, 0.01, 0.00)
182: bond ( 0.677, -1.445, 0.292) ( 0.678, -1.442, 0.292) ( 0.04, 0.19, 0.00)
182: angle ( -1.005, -1.216, -3.671) ( -1.005, -1.216, -3.670) ( 0.04, 0.01, 0.02)
182: strbnd ( -1.742, -0.148, -1.789) ( -1.742, -0.148, -1.789) ( 0.00, 0.00, 0.00)
182: torsion ( 0.210, 0.090, -0.042) ( 0.210, 0.090, -0.042) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( 1.877, 2.677, 5.218) ( 1.877, 2.677, 5.218) ( 0.00, 0.00, 0.00)
182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 20 ( -0.005, -0.001, 0.002) ( -0.002, -0.000, 0.003) ( 0.00, 0.00, 0.00)
182: bond ( -0.952, -0.106, 0.112) ( -0.948, -0.106, 0.112) ( 0.32, 0.00, 0.00)
182: angle ( 0.138, -5.030, -3.586) ( 0.138, -5.030, -3.585) ( 0.00, 0.01, 0.02)
182: strbnd ( 0.526, -1.605, -1.670) ( 0.526, -1.605, -1.670) ( 0.00, 0.00, 0.00)
182: torsion ( 0.072, -0.421, 0.214) ( 0.072, -0.421, 0.214) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( 0.210, 7.161, 4.932) ( 0.210, 7.161, 4.932) ( 0.00, 0.00, 0.00)
182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 21 ( 0.018, -0.034, 0.016) ( 0.019, -0.031, 0.017) ( 0.00, 0.01, 0.00)
182: bond ( 0.310, -0.673, 0.202) ( 0.310, -0.671, 0.202) ( 0.02, 0.18, 0.00)
182: angle ( 0.167, -1.396, -4.895) ( 0.167, -1.396, -4.895) ( 0.01, 0.01, 0.01)
182: strbnd ( 0.282, -0.193, -0.326) ( 0.282, -0.193, -0.326) ( 0.00, 0.00, 0.00)
182: torsion ( -0.415, -0.240, -0.161) ( -0.415, -0.240, -0.161) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( -0.326, 2.469, 5.196) ( -0.326, 2.469, 5.196) ( 0.00, 0.00, 0.00)
182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 22 ( 0.021, 0.013, 0.021) ( 0.022, 0.015, 0.022) ( 0.00, 0.00, 0.00)
182: bond ( -0.705, -1.304, -1.176) ( -0.704, -1.303, -1.174) ( 0.03, 0.12, 0.11)
182: angle ( 0.266, 0.180, -0.359) ( 0.266, 0.180, -0.359) ( 0.01, 0.00, 0.01)
182: strbnd ( 0.688, 1.241, 0.578) ( 0.688, 1.241, 0.578) ( 0.00, 0.00, 0.00)
182: torsion ( -0.120, 0.072, -0.007) ( -0.120, 0.072, -0.007) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( -0.109, -0.174, 0.986) ( -0.109, -0.174, 0.986) ( 0.00, 0.00, 0.00)
182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 23 ( -0.000, -0.006, -0.006) ( 0.003, -0.006, -0.006) ( 0.00, 0.00, 0.00)
182: bond ( -0.046, -0.002, 0.007) ( -0.043, -0.002, 0.007) ( 0.02, 0.00, 0.00)
180: angle ( -0.685, -1.089, -4.223) ( -0.685, -1.089, -4.222) ( 0.00, 0.04, 0.01)
180: strbnd ( -0.401, 0.150, -0.337) ( -0.401, 0.150, -0.337) ( 0.00, 0.00, 0.00)
180: torsion ( -0.006, -0.562, -0.156) ( -0.006, -0.562, -0.156) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 1.137, 1.497, 4.703) ( 1.137, 1.497, 4.703) ( 0.00, 0.00, 0.00)
180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 24 ( 0.001, 0.001, -0.010) ( 0.002, 0.002, -0.007) ( 0.00, 0.00, 0.00)
180: bond ( 0.241, 0.312, -0.823) ( 0.241, 0.312, -0.820) ( 0.01, 0.01, 0.23)
180: angle ( 6.530, -0.021, 1.914) ( 6.530, -0.020, 1.914) ( 0.01, 0.00, 0.01)
180: strbnd ( 1.607, -0.705, 1.140) ( 1.607, -0.705, 1.140) ( 0.00, 0.00, 0.00)
180: torsion ( -0.241, 0.199, 0.005) ( -0.241, 0.199, 0.005) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( -8.135, 0.216, -2.247) ( -8.135, 0.216, -2.246) ( 0.00, 0.00, 0.00)
180: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 25 ( 0.001, -0.003, -0.006) ( 0.002, -0.000, -0.005) ( 0.00, 0.00, 0.00)
180: bond ( 0.584, -1.508, 0.127) ( 0.584, -1.505, 0.127) ( 0.03, 0.19, 0.00)
180: angle ( 3.179, 1.068, -1.976) ( 3.180, 1.068, -1.975) ( 0.02, 0.01, 0.03)
180: strbnd ( 1.545, 1.128, -0.502) ( 1.545, 1.128, -0.502) ( 0.00, 0.00, 0.00)
180: torsion ( 0.227, 0.048, -0.478) ( 0.227, 0.048, -0.478) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( -5.534, -0.739, 2.823) ( -5.534, -0.739, 2.823) ( 0.00, 0.00, 0.00)
180: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 26 ( 0.000, -0.022, -0.005) ( 0.001, -0.019, -0.005) ( 0.00, 0.01, 0.00)
180: bond ( -0.113, 0.424, -0.059) ( -0.112, 0.427, -0.059) ( 0.00, 0.13, 0.00)
180: angle ( 3.229, 1.089, 1.750) ( 3.230, 1.089, 1.750) ( 0.01, 0.00, 0.03)
180: strbnd ( 0.321, -0.323, 0.447) ( 0.321, -0.323, 0.447) ( 0.00, 0.00, 0.00)
180: torsion ( 0.630, 0.104, -0.450) ( 0.630, 0.104, -0.450) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( -4.068, -1.316, -1.694) ( -4.067, -1.316, -1.694) ( 0.00, 0.00, 0.00)
180: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 27 ( 0.003, -0.007, -0.005) ( 0.004, -0.006, -0.002) ( 0.00, 0.00, 0.00)
180: bond ( 0.111, 0.117, -0.410) ( 0.111, 0.118, -0.407) ( 0.00, 0.00, 0.12)
180: angle ( 3.583, 2.700, 1.758) ( 3.583, 2.701, 1.758) ( 0.01, 0.02, 0.00)
180: strbnd ( 0.267, 0.398, 0.009) ( 0.267, 0.398, 0.009) ( 0.00, 0.00, 0.00)
180: torsion ( 0.217, -0.162, 0.012) ( 0.217, -0.162, 0.012) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( -4.174, -3.061, -1.375) ( -4.174, -3.061, -1.375) ( 0.00, 0.00, 0.00)
180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 28 ( -0.011, -0.006, 0.002) ( -0.007, -0.005, 0.002) ( 0.00, 0.00, 0.00)
180: bond ( 1.690, -0.082, -0.103) ( 1.693, -0.082, -0.103) ( 0.20, 0.00, 0.00)
180: angle ( 0.030, 0.569, 0.034) ( 0.030, 0.569, 0.035) ( 0.00, 0.03, 0.00)
180: strbnd ( -1.242, 0.339, 0.433) ( -1.242, 0.339, 0.433) ( 0.00, 0.00, 0.00)
180: torsion ( 0.001, -0.311, 0.262) ( 0.001, -0.311, 0.262) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( -0.489, -0.521, -0.624) ( -0.489, -0.521, -0.624) ( 0.00, 0.00, 0.00)
180: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: ok 10 # gradients
180: ok 11 # energy
180: ----------------------------------------------------------------------------------------
180:
180: VALIDATE GRADIENTS : surdox02.xyz
180:
180:
180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
180: ----------------------------------------------------------------------------------------
183: bond ( -6.964, 10.847, -2.041) ( -6.957, 10.853, -2.041) ( 0.09, 0.05, 0.02)
183: angle ( 3.466, -18.735, 1.444) ( 3.468, -18.732, 1.444) ( 0.06, 0.01, 0.03)
183: strbnd ( 5.241, 10.045, -1.635) ( 5.240, 10.043, -1.635) ( 0.02, 0.01, 0.00)
183: torsion ( -0.277, -0.199, 0.243) ( -0.277, -0.199, 0.244) ( 0.00, 0.00, 0.02)
183: oop ( -0.002, 0.243, 0.879) ( -0.003, 0.205, 0.753) ( 0.00, 0.94, 11.08)
183: vdw ( -1.680, -2.461, 0.754) ( -1.680, -2.461, 0.754) ( 0.00, 0.00, 0.00)
183: electro ( 0.066, 0.037, 0.059) ( 0.066, 0.037, 0.059) ( 0.00, 0.00, 0.00)
183: 13 ( -0.934, 4.770, 0.246) ( -0.930, 4.786, 0.303) ( 0.38, 0.34, 1.41)
183: bond ( -0.615, 7.046, -1.142) ( -0.607, 7.052, -1.141) ( 0.46, 0.08, 0.02)
183: angle ( 9.671, -9.830, 1.897) ( 9.673, -9.828, 1.897) ( 0.02, 0.02, 0.00)
183: strbnd ( 1.450, -2.787, 0.428) ( 1.450, -2.788, 0.428) ( 0.05, 0.05, 0.00)
183: torsion ( -0.027, 0.521, -1.869) ( -0.027, 0.521, -1.868) ( 0.00, 0.00, 0.05)
183: oop ( 0.024, -0.050, -0.214) ( 0.019, -0.041, -0.158) ( 0.01, 0.05, 1.20)
183: vdw (-11.109, 9.890, 1.556) (-11.109, 9.890, 1.556) ( 0.00, 0.00, 0.00)
183: electro ( -0.327, -0.020, -0.411) ( -0.327, -0.020, -0.411) ( 0.00, 0.00, 0.00)
183: 14 ( 6.423, -5.117, 0.699) ( 6.432, -5.100, 0.728) ( 0.14, 0.33, 2.05)
183: bond (-12.462, -21.961, 0.624) (-12.457, -21.955, 0.624) ( 0.04, 0.02, 0.01)
183: angle ( 21.478, 16.756, -1.059) ( 21.481, 16.758, -1.059) ( 0.01, 0.01, 0.00)
183: strbnd ( -5.263, -1.582, -0.270) ( -5.263, -1.582, -0.270) ( 0.01, 0.03, 0.00)
183: torsion ( -0.035, -0.626, 1.222) ( -0.035, -0.626, 1.223) ( 0.00, 0.00, 0.11)
183: oop ( 0.004, -0.049, -0.081) ( 0.005, -0.039, -0.053) ( 0.00, 0.05, 0.23)
183: vdw ( 2.604, 2.443, 0.387) ( 2.604, 2.443, 0.387) ( 0.00, 0.00, 0.00)
183: electro ( 0.097, -0.098, -0.124) ( 0.097, -0.098, -0.124) ( 0.00, 0.00, 0.00)
183: 15 ( -5.131, 0.618, -0.838) ( -5.081, 0.621, -0.540) ( 0.97, 0.16, 24.88)
183: bond ( 11.061, 5.919, -3.067) ( 11.066, 5.923, -3.067) ( 0.04, 0.08, 0.01)
183: angle (-12.299, -15.141, -0.481) (-12.297, -15.140, -0.481) ( 0.02, 0.01, 0.00)
183: strbnd ( -3.290, 0.620, 0.718) ( -3.290, 0.620, 0.718) ( 0.00, 0.01, 0.00)
183: torsion ( -0.712, -0.073, 3.004) ( -0.712, -0.073, 3.005) ( 0.00, 0.00, 0.05)
183: oop ( -0.261, 0.034, -1.913) ( -0.218, 0.030, -1.617) ( 1.11, 0.01, 15.44)
183: vdw ( 0.370, 9.262, 0.830) ( 0.370, 9.262, 0.830) ( 0.00, 0.00, 0.00)
183: electro ( 0.001, -0.002, 0.071) ( 0.001, -0.002, 0.071) ( 0.00, 0.00, 0.00)
183: 16 ( -0.060, 0.192, 1.754) ( -0.067, 0.202, 1.620) ( 0.04, 0.20, 7.61)
183: bond ( 14.452, -16.403, -3.890) ( 14.458, -16.398, -3.890) ( 0.04, 0.03, 0.01)
183: angle (-10.953, 5.321, 1.176) (-10.951, 5.322, 1.176) ( 0.02, 0.03, 0.00)
183: strbnd ( 6.693, 8.480, -0.639) ( 6.693, 8.479, -0.639) ( 0.00, 0.00, 0.00)
183: torsion ( 0.233, -0.130, 1.677) ( 0.233, -0.130, 1.679) ( 0.00, 0.00, 0.08)
183: oop ( 0.089, -0.027, 0.816) ( 0.074, -0.024, 0.681) ( 0.13, 0.01, 11.01)
183: vdw (-10.495, 2.954, 2.887) (-10.495, 2.954, 2.887) ( 0.00, 0.01, 0.00)
183: electro ( -0.079, -0.002, -0.273) ( -0.079, -0.002, -0.273) ( 0.00, 0.00, 0.00)
183: 17 ( -0.394, 0.572, 1.427) ( -0.386, 0.578, 1.432) ( 0.31, 0.35, 0.35)
183: bond ( 11.943, 13.623, 0.244) ( 11.949, 13.628, 0.244) ( 0.05, 0.04, 0.01)
183: angle ( 1.276, -3.469, -0.726) ( 1.277, -3.467, -0.726) ( 0.13, 0.05, 0.00)
183: strbnd ( 0.726, -3.329, -0.300) ( 0.726, -3.330, -0.300) ( 0.01, 0.01, 0.00)
183: torsion ( 0.227, -0.156, 1.421) ( 0.227, -0.156, 1.422) ( 0.00, 0.00, 0.09)
183: oop ( -0.004, 0.002, -0.021) ( -0.003, 0.002, -0.018) ( 0.00, 0.00, 0.01)
179: angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10)
179: strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03)
179: torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00)
179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 24 ( 0.006, -0.005, 0.058) ( 0.012, 0.000, 0.060) ( 0.00, 0.00, 0.02)
179: bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12)
179: angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02)
179: strbnd (-10.525, -2.634, 0.562) (-10.527, -2.635, 0.562) ( 0.02, 0.03, 0.02)
179: torsion ( -0.876, -1.089, 1.253) ( -0.876, -1.089, 1.253) ( 0.00, 0.00, 0.01)
179: oop ( -0.001, 0.002, 0.014) ( -0.000, 0.002, 0.010) ( 0.00, 0.00, 0.00)
179: vdw ( 2.349, -4.597, 0.926) ( 2.349, -4.597, 0.926) ( 0.01, 0.00, 0.00)
179: electro ( 3.966, 0.797, 1.529) ( 3.966, 0.797, 1.529) ( 0.00, 0.00, 0.00)
179: 25 ( -0.014, -0.101, -0.165) ( -0.009, -0.095, -0.159) ( 0.01, 0.06, 0.10)
179: bond ( -3.870, 12.275, -0.924) ( -3.866, 12.279, -0.920) ( 0.10, 0.03, 0.41)
179: angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03)
179: strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00)
179: torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 26 ( -0.228, 0.018, 0.143) ( -0.223, 0.024, 0.149) ( 0.11, 0.01, 0.08)
179: bond ( 4.426, -15.861, -0.954) ( 4.429, -15.857, -0.949) ( 0.08, 0.03, 0.45)
179: angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03)
179: strbnd ( 1.193, 5.294, 4.137) ( 1.192, 5.293, 4.136) ( 0.07, 0.01, 0.03)
179: torsion ( -0.164, -0.701, 3.652) ( -0.164, -0.701, 3.652) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -0.542, -1.377, 0.272) ( -0.542, -1.377, 0.272) ( 0.01, 0.00, 0.00)
179: electro ( 3.125, -0.209, 0.725) ( 3.125, -0.209, 0.725) ( 0.00, 0.00, 0.00)
179: 27 ( -0.131, 0.200, 0.315) ( -0.126, 0.205, 0.322) ( 0.06, 0.11, 0.19)
179: bond ( -1.243, 14.723, 1.076) ( -1.239, 14.727, 1.080) ( 0.30, 0.03, 0.41)
179: angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10)
179: strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02)
179: torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 28 ( -0.164, 0.308, 0.056) ( -0.159, 0.314, 0.060) ( 0.08, 0.19, 0.03)
179: bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15)
179: angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06)
179: strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03)
179: torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00)
181: angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10)
181: strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03)
181: torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 24 ( 0.006, -0.005, 0.058) ( 0.012, 0.000, 0.060) ( 0.00, 0.00, 0.02)
181: bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12)
181: angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02)
181: strbnd (-10.525, -2.634, 0.562) (-10.527, -2.635, 0.562) ( 0.02, 0.03, 0.02)
181: torsion ( -0.876, -1.089, 1.253) ( -0.876, -1.089, 1.253) ( 0.00, 0.00, 0.01)
181: oop ( -0.001, 0.002, 0.014) ( -0.000, 0.002, 0.010) ( 0.00, 0.00, 0.00)
181: vdw ( 2.349, -4.597, 0.926) ( 2.349, -4.597, 0.926) ( 0.01, 0.00, 0.00)
181: electro ( 3.966, 0.797, 1.529) ( 3.966, 0.797, 1.529) ( 0.00, 0.00, 0.00)
181: 25 ( -0.014, -0.101, -0.165) ( -0.009, -0.095, -0.159) ( 0.01, 0.06, 0.10)
181: bond ( -3.870, 12.275, -0.924) ( -3.866, 12.279, -0.920) ( 0.10, 0.03, 0.41)
181: angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03)
181: strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00)
181: torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00)
181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 26 ( -0.228, 0.018, 0.143) ( -0.223, 0.024, 0.149) ( 0.11, 0.01, 0.08)
181: bond ( 4.426, -15.861, -0.954) ( 4.429, -15.857, -0.949) ( 0.08, 0.03, 0.45)
181: angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03)
181: strbnd ( 1.193, 5.294, 4.137) ( 1.192, 5.293, 4.136) ( 0.07, 0.01, 0.03)
181: torsion ( -0.164, -0.701, 3.652) ( -0.164, -0.701, 3.652) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -0.542, -1.377, 0.272) ( -0.542, -1.377, 0.272) ( 0.01, 0.00, 0.00)
181: electro ( 3.125, -0.209, 0.725) ( 3.125, -0.209, 0.725) ( 0.00, 0.00, 0.00)
181: 27 ( -0.131, 0.200, 0.315) ( -0.126, 0.205, 0.322) ( 0.06, 0.11, 0.19)
181: bond ( -1.243, 14.723, 1.076) ( -1.239, 14.727, 1.080) ( 0.30, 0.03, 0.41)
181: angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10)
181: strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02)
181: torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00)
181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 28 ( -0.164, 0.308, 0.056) ( -0.159, 0.314, 0.060) ( 0.08, 0.19, 0.03)
181: bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15)
181: angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06)
181: strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03)
181: torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00)
182: angle ( -0.685, -1.089, -4.223) ( -0.685, -1.089, -4.222) ( 0.00, 0.04, 0.01)
182: strbnd ( -0.401, 0.150, -0.337) ( -0.401, 0.150, -0.337) ( 0.00, 0.00, 0.00)
182: torsion ( -0.006, -0.562, -0.156) ( -0.006, -0.562, -0.156) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( 1.137, 1.497, 4.703) ( 1.137, 1.497, 4.703) ( 0.00, 0.00, 0.00)
182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 24 ( 0.001, 0.001, -0.010) ( 0.002, 0.002, -0.007) ( 0.00, 0.00, 0.00)
182: bond ( 0.241, 0.312, -0.823) ( 0.241, 0.312, -0.820) ( 0.01, 0.01, 0.23)
182: angle ( 6.530, -0.021, 1.914) ( 6.530, -0.020, 1.914) ( 0.01, 0.00, 0.01)
182: strbnd ( 1.607, -0.705, 1.140) ( 1.607, -0.705, 1.140) ( 0.00, 0.00, 0.00)
182: torsion ( -0.241, 0.199, 0.005) ( -0.241, 0.199, 0.005) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( -8.135, 0.216, -2.247) ( -8.135, 0.216, -2.246) ( 0.00, 0.00, 0.00)
182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 25 ( 0.001, -0.003, -0.006) ( 0.002, -0.000, -0.005) ( 0.00, 0.00, 0.00)
182: bond ( 0.584, -1.508, 0.127) ( 0.584, -1.505, 0.127) ( 0.03, 0.19, 0.00)
182: angle ( 3.179, 1.068, -1.976) ( 3.180, 1.068, -1.975) ( 0.02, 0.01, 0.03)
182: strbnd ( 1.545, 1.128, -0.502) ( 1.545, 1.128, -0.502) ( 0.00, 0.00, 0.00)
182: torsion ( 0.227, 0.048, -0.478) ( 0.227, 0.048, -0.478) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( -5.534, -0.739, 2.823) ( -5.534, -0.739, 2.823) ( 0.00, 0.00, 0.00)
182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 26 ( 0.000, -0.022, -0.005) ( 0.001, -0.019, -0.005) ( 0.00, 0.01, 0.00)
182: bond ( -0.113, 0.424, -0.059) ( -0.112, 0.427, -0.059) ( 0.00, 0.13, 0.00)
182: angle ( 3.229, 1.089, 1.750) ( 3.230, 1.089, 1.750) ( 0.01, 0.00, 0.03)
182: strbnd ( 0.321, -0.323, 0.447) ( 0.321, -0.323, 0.447) ( 0.00, 0.00, 0.00)
182: torsion ( 0.630, 0.104, -0.450) ( 0.630, 0.104, -0.450) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( -4.068, -1.316, -1.694) ( -4.067, -1.316, -1.694) ( 0.00, 0.00, 0.00)
182: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 27 ( 0.003, -0.007, -0.005) ( 0.004, -0.006, -0.002) ( 0.00, 0.00, 0.00)
182: bond ( 0.111, 0.117, -0.410) ( 0.111, 0.118, -0.407) ( 0.00, 0.00, 0.12)
182: angle ( 3.583, 2.700, 1.758) ( 3.583, 2.701, 1.758) ( 0.01, 0.02, 0.00)
182: strbnd ( 0.267, 0.398, 0.009) ( 0.267, 0.398, 0.009) ( 0.00, 0.00, 0.00)
182: torsion ( 0.217, -0.162, 0.012) ( 0.217, -0.162, 0.012) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( -4.174, -3.061, -1.375) ( -4.174, -3.061, -1.375) ( 0.00, 0.00, 0.00)
182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 28 ( -0.011, -0.006, 0.002) ( -0.007, -0.005, 0.002) ( 0.00, 0.00, 0.00)
182: bond ( 1.690, -0.082, -0.103) ( 1.693, -0.082, -0.103) ( 0.20, 0.00, 0.00)
182: angle ( 0.030, 0.569, 0.034) ( 0.030, 0.569, 0.035) ( 0.00, 0.03, 0.00)
182: strbnd ( -1.242, 0.339, 0.433) ( -1.242, 0.339, 0.433) ( 0.00, 0.00, 0.00)
182: torsion ( 0.001, -0.311, 0.262) ( 0.001, -0.311, 0.262) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( -0.489, -0.521, -0.624) ( -0.489, -0.521, -0.624) ( 0.00, 0.00, 0.00)
182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: ok 10 # gradients
182: ok 11 # energy
182: ----------------------------------------------------------------------------------------
182:
182: VALIDATE GRADIENTS : surdox02.xyz
182:
182:
182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
182: ----------------------------------------------------------------------------------------
180: 1 ( 0.013, -0.116, -0.042) ( 0.127, -0.099, -0.306) ( 0.15, 0.20, 1.11)
180: bond ( 2.996, -0.181, 5.906) ( 3.000, -0.170, 5.908) ( 0.14, 0.21, 0.03)
180: angle ( -0.615, 0.021, -2.208) ( -0.614, 0.022, -2.207) ( 0.09, 0.00, 0.06)
180: strbnd ( 31.994, -0.001, 12.086) ( 31.994, -0.002, 12.085) ( 0.00, 0.00, 0.00)
180: torsion ( 0.329, 0.014, -0.811) ( 0.329, 0.014, -0.811) ( 0.00, 0.00, 0.01)
180: oop ( -0.655, -0.027, 1.614) ( -0.546, -0.023, 1.348) ( 7.08, 0.01, 16.52)
180: vdw ( -1.367, 0.002, -0.677) ( -1.367, 0.002, -0.677) ( 0.00, 0.00, 0.00)
180: electro (-32.669, 0.057, -15.952) (-32.669, 0.057, -15.952) ( 0.00, 0.00, 0.00)
180: 2 ( -0.031, -0.005, -0.000) ( -0.036, 0.000, 0.210) ( 0.02, 0.00, 0.01)
180: bond (-24.654, -0.013, -8.873) (-24.650, -0.006, -8.872) ( 0.02, 0.01, 0.01)
180: angle ( 26.151, -0.059, 14.095) ( 26.154, -0.057, 14.095) ( 0.01, 0.01, 0.00)
180: strbnd ( -2.586, 0.026, -2.810) ( -2.588, 0.025, -2.810) ( 0.08, 0.00, 0.00)
180: torsion ( 0.950, 0.026, -1.404) ( 0.950, 0.026, -1.404) ( 0.01, 0.00, 0.03)
180: oop ( 0.109, 0.015, -1.009) ( 0.099, 0.012, -0.800) ( 0.10, 0.00, 20.76)
180: vdw ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 3 ( 0.030, -0.079, -0.004) ( -0.460, -0.155, 0.812) ( 1.47, 0.60, 0.36)
180: bond ( 3.669, 20.808, 1.591) ( 3.675, 20.815, 1.593) ( 0.15, 0.03, 0.11)
180: angle (-16.152, 8.087, -6.190) (-16.150, 8.089, -6.189) ( 0.01, 0.02, 0.01)
180: strbnd (-15.060, -18.986, -5.342) (-15.060, -18.986, -5.342) ( 0.00, 0.00, 0.00)
180: torsion ( -4.285, 0.335, 9.829) ( -4.285, 0.335, 9.829) ( 0.00, 0.00, 0.00)
180: oop ( 3.601, 1.017, -6.100) ( 3.104, 0.933, -5.286) (13.80, 8.25, 13.34)
180: vdw ( 4.304, -0.146, 0.652) ( 4.304, -0.146, 0.652) ( 0.00, 0.00, 0.00)
180: electro ( 23.952, -11.196, 5.555) ( 23.952, -11.196, 5.555) ( 0.00, 0.00, 0.00)
180: 4 ( 0.007, 0.012, -0.004) ( 0.009, 0.018, -0.003) ( 0.00, 0.01, 0.00)
180: bond ( 1.917, 4.448, -1.522) ( 1.918, 4.454, -1.521) ( 0.06, 0.13, 0.05)
180: angle ( 0.657, -0.203, 0.234) ( 0.657, -0.203, 0.234) ( 0.04, 0.00, 0.01)
180: strbnd ( 0.365, 0.126, 0.367) ( 0.365, 0.126, 0.367) ( 0.00, 0.00, 0.00)
180: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( -4.311, -0.150, -0.658) ( -4.311, -0.150, -0.658) ( 0.00, 0.00, 0.00)
180: electro ( 1.379, -4.208, 1.576) ( 1.379, -4.208, 1.576) ( 0.00, 0.00, 0.00)
180: 5 ( 0.011, 0.000, 0.007) ( 0.314, 0.017, -0.395) ( 0.34, 0.00, 0.28)
180: bond ( 2.147, 0.095, 1.594) ( 2.150, 0.095, 1.596) ( 0.15, 0.00, 0.11)
180: angle ( 0.148, -1.267, -0.124) ( 0.148, -1.266, -0.124) ( 0.00, 0.05, 0.00)
180: strbnd ( 0.091, 0.467, -0.005) ( 0.091, 0.467, -0.005) ( 0.00, 0.00, 0.00)
180: torsion ( 2.685, -0.730, -3.574) ( 2.685, -0.730, -3.574) ( 0.00, 0.00, 0.00)
180: oop ( -2.057, -0.336, 2.792) ( -1.758, -0.320, 2.387) (14.55, 0.54, 14.48)
180: vdw ( -0.057, 0.074, -0.025) ( -0.057, 0.074, -0.025) ( 0.00, 0.00, 0.00)
180: electro ( -2.946, 1.696, -0.650) ( -2.946, 1.696, -0.650) ( 0.00, 0.00, 0.00)
180: 6 ( -0.032, 0.038, -0.003) ( 0.117, 0.131, -0.383) ( 0.49, 0.35, 0.12)
180: bond ( 2.991, -4.569, 0.099) ( 2.993, -4.566, 0.099) ( 0.05, 0.07, 0.00)
180: angle ( 2.530, 1.664, 0.255) ( 2.530, 1.664, 0.256) ( 0.02, 0.01, 0.00)
180: strbnd ( -0.003, 0.684, 0.085) ( -0.003, 0.684, 0.085) ( 0.00, 0.00, 0.00)
183: vdw (-14.498, -6.002, 0.935) (-14.498, -6.002, 0.935) ( 0.00, 0.00, 0.00)
183: electro ( -0.064, -0.097, -0.125) ( -0.064, -0.097, -0.125) ( 0.00, 0.00, 0.00)
183: 18 ( -0.671, -0.480, 0.669) ( -0.666, -0.470, 0.643) ( 0.29, 0.48, 1.73)
183: bond ( -3.720, 10.016, 1.464) ( -3.714, 10.021, 1.464) ( 0.15, 0.06, 0.01)
183: angle ( 3.372, 1.996, -0.096) ( 3.374, 1.998, -0.096) ( 0.05, 0.09, 0.00)
183: strbnd ( 1.201, -0.848, -0.145) ( 1.201, -0.848, -0.145) ( 0.02, 0.01, 0.00)
183: torsion ( 0.005, -0.001, 0.213) ( 0.005, -0.001, 0.214) ( 0.00, 0.00, 0.03)
183: oop ( 0.015, -0.016, 0.164) ( 0.013, -0.013, 0.137) ( 0.00, 0.00, 0.45)
183: vdw ( -1.486, -11.784, -0.891) ( -1.486, -11.784, -0.891) ( 0.00, 0.00, 0.00)
183: electro ( -0.059, 0.157, -0.040) ( -0.059, 0.157, -0.040) ( 0.00, 0.00, 0.00)
183: 19 ( -0.361, 0.252, -0.085) ( -0.352, 0.256, -0.053) ( 0.36, 0.11, 0.27)
183: bond ( -3.439, 12.608, 1.190) ( -3.434, 12.614, 1.190) ( 0.17, 0.04, 0.02)
183: angle ( -7.033, 2.531, 1.010) ( -7.031, 2.533, 1.010) ( 0.02, 0.06, 0.01)
183: strbnd ( -0.939, -6.205, -0.494) ( -0.939, -6.206, -0.494) ( 0.02, 0.00, 0.00)
183: torsion ( 0.083, -0.036, 0.405) ( 0.083, -0.036, 0.406) ( 0.00, 0.00, 0.05)
183: oop ( -0.015, 0.016, -0.180) ( -0.012, 0.013, -0.149) ( 0.00, 0.00, 0.55)
183: vdw ( 11.128, -8.501, -1.965) ( 11.128, -8.501, -1.965) ( 0.00, 0.00, 0.00)
183: electro ( -0.147, -0.161, -0.052) ( -0.147, -0.161, -0.052) ( 0.00, 0.00, 0.00)
183: 20 ( 0.033, 0.210, -0.198) ( 0.028, 0.218, -0.269) ( 0.01, 0.15, 1.41)
183: bond (-23.028, 1.536, 2.475) (-23.023, 1.541, 2.475) ( 0.02, 0.33, 0.01)
183: angle ( 15.846, -1.882, -2.254) ( 15.848, -1.881, -2.254) ( 0.01, 0.09, 0.00)
183: strbnd ( -4.096, 7.781, 0.817) ( -4.097, 7.781, 0.817) ( 0.00, 0.00, 0.00)
183: torsion ( 0.129, 0.136, 0.405) ( 0.129, 0.136, 0.407) ( 0.00, 0.00, 0.05)
183: oop ( 0.078, -0.007, 0.518) ( 0.066, -0.007, 0.445) ( 0.09, 0.00, 3.76)
183: vdw ( 11.264, -7.207, -2.094) ( 11.264, -7.207, -2.094) ( 0.00, 0.00, 0.00)
183: electro ( -0.159, -0.145, -0.065) ( -0.159, -0.145, -0.065) ( 0.00, 0.00, 0.00)
183: 21 ( 0.580, -0.053, -0.235) ( 0.591, -0.122, -0.471) ( 0.61, 0.37, 5.54)
183: bond ( 7.503, -21.569, 13.282) ( 7.507, -21.565, 13.286) ( 0.05, 0.02, 0.03)
183: angle ( -8.074, 14.944, -23.421) ( -8.072, 14.947, -23.419) ( 0.03, 0.01, 0.01)
183: strbnd ( 2.250, 2.780, 1.796) ( 2.249, 2.779, 1.795) ( 0.04, 0.04, 0.03)
183: torsion ( -0.293, 1.133, 8.011) ( -0.293, 1.133, 8.011) ( 0.00, 0.01, 0.00)
183: oop ( -0.019, 0.274, 0.893) ( -0.014, 0.200, 0.651) ( 0.01, 2.04, 21.55)
183: vdw ( -0.617, 2.348, -0.996) ( -0.617, 2.348, -0.996) ( 0.00, 0.00, 0.00)
183: electro ( -0.170, 0.037, 0.202) ( -0.170, 0.037, 0.202) ( 0.00, 0.00, 0.00)
183: 22 ( 0.335, -0.174, 0.517) ( 0.341, -0.168, 0.522) ( 0.18, 0.10, 0.29)
183: bond ( 10.845, -2.778, -8.094) ( 10.850, -2.774, -8.090) ( 0.04, 0.15, 0.05)
183: angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03)
183: strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03)
183: torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00)
183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18)
183: bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21)
179: electro ( 10.015, 1.730, -2.393) ( 10.015, 1.730, -2.393) ( 0.00, 0.00, 0.00)
179: 29 ( -0.089, 0.132, -0.028) ( -0.179, 0.268, 0.043) ( 0.80, 1.80, 0.20)
179: bond ( -3.268, 7.249, 5.605) ( -3.264, 7.254, 5.609) ( 0.11, 0.06, 0.08)
179: angle ( 1.228, -5.262, -5.708) ( 1.229, -5.261, -5.706) ( 0.14, 0.03, 0.04)
179: strbnd ( -1.075, 1.910, 2.578) ( -1.075, 1.910, 2.578) ( 0.06, 0.02, 0.02)
179: torsion ( -1.983, -2.819, -0.108) ( -1.983, -2.819, -0.108) ( 0.00, 0.00, 0.00)
179: oop ( 0.919, -1.262, -0.629) ( 0.825, -1.132, -0.564) ( 8.72, 10.33, 4.10)
179: vdw ( 3.898, -0.356, -3.193) ( 3.898, -0.356, -3.193) ( 0.00, 0.00, 0.00)
179: electro ( 0.191, 0.672, 1.426) ( 0.191, 0.672, 1.426) ( 0.00, 0.00, 0.00)
179: 30 ( -1.041, 1.402, 0.516) ( -0.321, 0.483, 0.053) (69.21, 65.53, 23.86)
179: bond ( -1.273, -3.810, 6.037) ( -1.269, -3.807, 6.047) ( 0.30, 0.07, 0.16)
179: angle ( 1.224, 1.913, 5.350) ( 1.225, 1.914, 5.352) ( 0.15, 0.07, 0.03)
179: strbnd ( -1.468, 0.550, -3.069) ( -1.469, 0.549, -3.071) ( 0.07, 0.04, 0.07)
179: torsion ( -0.091, 0.173, 0.599) ( -0.091, 0.173, 0.599) ( 0.00, 0.00, 0.00)
179: oop ( -3.638, 4.815, 2.435) ( -2.922, 3.893, 1.963) (19.69, 19.15, 19.39)
179: vdw ( 6.948, -1.148, -6.767) ( 6.948, -1.148, -6.767) ( 0.00, 0.00, 0.00)
179: electro ( -2.744, -1.090, -4.069) ( -2.744, -1.090, -4.069) ( 0.00, 0.00, 0.00)
179: 31 ( 0.881, -1.368, -1.069) ( 0.567, -0.962, -0.854) (27.76, 29.71, 20.14)
179: bond ( 0.058, 0.328, -0.551) ( 0.058, 0.330, -0.546) ( 0.00, 0.06, 0.28)
179: angle ( -2.127, -1.116, -0.901) ( -2.127, -1.116, -0.901) ( 0.03, 0.02, 0.01)
179: strbnd ( -0.372, -0.811, 1.064) ( -0.372, -0.811, 1.064) ( 0.00, 0.01, 0.01)
179: torsion ( 0.357, -0.491, -0.258) ( 0.357, -0.491, -0.258) ( 0.00, 0.00, 0.00)
179: oop ( 1.362, -1.784, -0.930) ( 1.047, -1.380, -0.720) (23.18, 22.66, 19.55)
179: vdw ( 3.653, 3.015, -1.101) ( 3.653, 3.015, -1.101) ( 0.00, 0.00, 0.00)
179: electro ( -2.050, -0.510, 1.609) ( -2.050, -0.510, 1.609) ( 0.00, 0.00, 0.00)
179: 32 ( -0.790, 1.265, 0.167) ( -1.091, 1.654, 0.369) (23.83, 30.79, 3.37)
179: bond ( -3.495, -0.110, -5.185) ( -3.493, -0.110, -5.181) ( 0.06, 0.00, 0.09)
179: angle ( 0.338, 0.315, -0.235) ( 0.339, 0.316, -0.235) ( 0.01, 0.02, 0.00)
179: strbnd ( 0.426, -0.497, 1.754) ( 0.426, -0.497, 1.754) ( 0.01, 0.00, 0.01)
179: torsion ( -0.160, 0.219, 0.103) ( -0.160, 0.219, 0.103) ( 0.00, 0.00, 0.00)
179: oop ( 1.355, -1.770, -0.876) ( 1.050, -1.382, -0.679) (22.48, 21.97, 17.28)
179: vdw ( 8.930, 2.395, -1.527) ( 8.930, 2.395, -1.527) ( 0.00, 0.00, 0.00)
179: electro ( -8.183, 0.713, 6.132) ( -8.183, 0.713, 6.132) ( 0.00, 0.00, 0.00)
179: 33 ( -0.924, 0.360, -0.139) ( -0.923, 0.367, -0.135) ( 0.06, 0.24, 0.05)
179: bond ( -0.019, -1.678, -1.610) ( -0.019, -1.671, -1.608) ( 0.00, 0.37, 0.18)
179: angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02)
179: strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01)
179: torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00)
179: electro (-11.239, 1.825, -2.594) (-11.239, 1.825, -2.594) ( 0.00, 0.00, 0.00)
179: 34 ( 0.039, 0.551, 0.057) ( 0.045, 0.552, 0.061) ( 0.02, 0.04, 0.02)
179: bond ( 13.740, 3.045, -11.264) ( 13.745, 3.046, -11.261) ( 0.04, 0.01, 0.03)
179: angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03)
179: strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02)
181: electro ( 10.015, 1.730, -2.393) ( 10.015, 1.730, -2.393) ( 0.00, 0.00, 0.00)
181: 29 ( -0.089, 0.132, -0.028) ( -0.179, 0.268, 0.043) ( 0.80, 1.80, 0.20)
181: bond ( -3.268, 7.249, 5.605) ( -3.264, 7.254, 5.609) ( 0.11, 0.06, 0.08)
181: angle ( 1.228, -5.262, -5.708) ( 1.229, -5.261, -5.706) ( 0.14, 0.03, 0.04)
181: strbnd ( -1.075, 1.910, 2.578) ( -1.075, 1.910, 2.578) ( 0.06, 0.02, 0.02)
181: torsion ( -1.983, -2.819, -0.108) ( -1.983, -2.819, -0.108) ( 0.00, 0.00, 0.00)
181: oop ( 0.919, -1.262, -0.629) ( 0.825, -1.132, -0.564) ( 8.72, 10.33, 4.10)
181: vdw ( 3.898, -0.356, -3.193) ( 3.898, -0.356, -3.193) ( 0.00, 0.00, 0.00)
181: electro ( 0.191, 0.672, 1.426) ( 0.191, 0.672, 1.426) ( 0.00, 0.00, 0.00)
181: 30 ( -1.041, 1.402, 0.516) ( -0.321, 0.483, 0.053) (69.21, 65.53, 23.86)
181: bond ( -1.273, -3.810, 6.037) ( -1.269, -3.807, 6.047) ( 0.30, 0.07, 0.16)
181: angle ( 1.224, 1.913, 5.350) ( 1.225, 1.914, 5.352) ( 0.15, 0.07, 0.03)
181: strbnd ( -1.468, 0.550, -3.069) ( -1.469, 0.549, -3.071) ( 0.07, 0.04, 0.07)
181: torsion ( -0.091, 0.173, 0.599) ( -0.091, 0.173, 0.599) ( 0.00, 0.00, 0.00)
181: oop ( -3.638, 4.815, 2.435) ( -2.922, 3.893, 1.963) (19.69, 19.15, 19.39)
181: vdw ( 6.948, -1.148, -6.767) ( 6.948, -1.148, -6.767) ( 0.00, 0.00, 0.00)
181: electro ( -2.744, -1.090, -4.069) ( -2.744, -1.090, -4.069) ( 0.00, 0.00, 0.00)
181: 31 ( 0.881, -1.368, -1.069) ( 0.567, -0.962, -0.854) (27.76, 29.71, 20.14)
181: bond ( 0.058, 0.328, -0.551) ( 0.058, 0.330, -0.546) ( 0.00, 0.06, 0.28)
181: angle ( -2.127, -1.116, -0.901) ( -2.127, -1.116, -0.901) ( 0.03, 0.02, 0.01)
181: strbnd ( -0.372, -0.811, 1.064) ( -0.372, -0.811, 1.064) ( 0.00, 0.01, 0.01)
181: torsion ( 0.357, -0.491, -0.258) ( 0.357, -0.491, -0.258) ( 0.00, 0.00, 0.00)
181: oop ( 1.362, -1.784, -0.930) ( 1.047, -1.380, -0.720) (23.18, 22.66, 19.55)
181: vdw ( 3.653, 3.015, -1.101) ( 3.653, 3.015, -1.101) ( 0.00, 0.00, 0.00)
181: electro ( -2.050, -0.510, 1.609) ( -2.050, -0.510, 1.609) ( 0.00, 0.00, 0.00)
181: 32 ( -0.790, 1.265, 0.167) ( -1.091, 1.654, 0.369) (23.83, 30.79, 3.37)
181: bond ( -3.495, -0.110, -5.185) ( -3.493, -0.110, -5.181) ( 0.06, 0.00, 0.09)
181: angle ( 0.338, 0.315, -0.235) ( 0.339, 0.316, -0.235) ( 0.01, 0.02, 0.00)
181: strbnd ( 0.426, -0.497, 1.754) ( 0.426, -0.497, 1.754) ( 0.01, 0.00, 0.01)
181: torsion ( -0.160, 0.219, 0.103) ( -0.160, 0.219, 0.103) ( 0.00, 0.00, 0.00)
181: oop ( 1.355, -1.770, -0.876) ( 1.050, -1.382, -0.679) (22.48, 21.97, 17.28)
181: vdw ( 8.930, 2.395, -1.527) ( 8.930, 2.395, -1.527) ( 0.00, 0.00, 0.00)
181: electro ( -8.183, 0.713, 6.132) ( -8.183, 0.713, 6.132) ( 0.00, 0.00, 0.00)
181: 33 ( -0.924, 0.360, -0.139) ( -0.923, 0.367, -0.135) ( 0.06, 0.24, 0.05)
181: bond ( -0.019, -1.678, -1.610) ( -0.019, -1.671, -1.608) ( 0.00, 0.37, 0.18)
181: angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02)
181: strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01)
181: torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00)
181: electro (-11.239, 1.825, -2.594) (-11.239, 1.825, -2.594) ( 0.00, 0.00, 0.00)
181: 34 ( 0.039, 0.551, 0.057) ( 0.045, 0.552, 0.061) ( 0.02, 0.04, 0.02)
181: bond ( 13.740, 3.045, -11.264) ( 13.745, 3.046, -11.261) ( 0.04, 0.01, 0.03)
181: angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03)
181: strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02)
182: 1 ( 0.013, -0.116, -0.042) ( 0.127, -0.099, -0.306) ( 0.15, 0.20, 1.11)
182: bond ( 2.996, -0.181, 5.906) ( 3.000, -0.170, 5.908) ( 0.14, 0.21, 0.03)
182: angle ( -0.615, 0.021, -2.208) ( -0.614, 0.022, -2.207) ( 0.09, 0.00, 0.06)
182: strbnd ( 31.994, -0.001, 12.086) ( 31.994, -0.002, 12.085) ( 0.00, 0.00, 0.00)
182: torsion ( 0.329, 0.014, -0.811) ( 0.329, 0.014, -0.811) ( 0.00, 0.00, 0.01)
182: oop ( -0.655, -0.027, 1.614) ( -0.546, -0.023, 1.348) ( 7.08, 0.01, 16.52)
182: vdw ( -1.367, 0.002, -0.677) ( -1.367, 0.002, -0.677) ( 0.00, 0.00, 0.00)
182: electro (-32.669, 0.057, -15.952) (-32.669, 0.057, -15.952) ( 0.00, 0.00, 0.00)
182: 2 ( 4.052, 0.153, -9.314) ( 3.390, 0.134, -7.713) (16.34, 0.28, 17.19)
182: bond (-24.654, -0.013, -8.873) (-24.650, -0.006, -8.872) ( 0.02, 0.01, 0.01)
182: angle ( 26.151, -0.059, 14.095) ( 26.154, -0.057, 14.095) ( 0.01, 0.01, 0.00)
182: strbnd ( -2.586, 0.026, -2.810) ( -2.588, 0.025, -2.810) ( 0.08, 0.00, 0.00)
182: torsion ( 1.175, 0.034, -1.921) ( 1.175, 0.034, -1.921) ( 0.01, 0.00, 0.02)
182: oop ( 3.967, 0.165, -9.805) ( 3.300, 0.138, -8.205) (16.80, 0.44, 16.32)
182: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 3 ( -8.105, -1.860, 15.243) ( -7.466, -1.785, 13.960) ( 7.89, 4.01, 8.42)
182: bond ( 3.669, 20.808, 1.591) ( 3.675, 20.815, 1.593) ( 0.15, 0.03, 0.11)
182: angle (-16.152, 8.087, -6.190) (-16.150, 8.089, -6.189) ( 0.01, 0.02, 0.01)
182: strbnd (-15.060, -18.986, -5.342) (-15.060, -18.986, -5.342) ( 0.00, 0.00, 0.00)
182: torsion ( -4.535, 0.373, 10.304) ( -4.535, 0.373, 10.304) ( 0.00, 0.00, 0.00)
182: oop ( -4.284, -0.802, 8.672) ( -3.652, -0.736, 7.386) (14.76, 5.30, 14.82)
182: vdw ( 4.304, -0.146, 0.652) ( 4.304, -0.146, 0.652) ( 0.00, 0.00, 0.00)
182: electro ( 23.952, -11.196, 5.555) ( 23.952, -11.196, 5.555) ( 0.00, 0.00, 0.00)
182: 4 ( 0.007, 0.012, -0.004) ( 0.009, 0.018, -0.003) ( 0.00, 0.01, 0.00)
182: bond ( 1.917, 4.448, -1.522) ( 1.918, 4.454, -1.521) ( 0.06, 0.13, 0.05)
182: angle ( 0.657, -0.203, 0.234) ( 0.657, -0.203, 0.234) ( 0.04, 0.00, 0.01)
182: strbnd ( 0.365, 0.126, 0.367) ( 0.365, 0.126, 0.367) ( 0.00, 0.00, 0.00)
182: torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( -4.311, -0.150, -0.658) ( -4.311, -0.150, -0.658) ( 0.00, 0.00, 0.00)
182: electro ( 1.379, -4.208, 1.576) ( 1.379, -4.208, 1.576) ( 0.00, 0.00, 0.00)
182: 5 ( 3.820, 0.567, -5.159) ( 3.587, 0.555, -4.838) ( 6.10, 0.68, 6.22)
182: bond ( 2.147, 0.095, 1.594) ( 2.150, 0.095, 1.596) ( 0.15, 0.00, 0.11)
182: angle ( 0.148, -1.267, -0.124) ( 0.148, -1.266, -0.124) ( 0.00, 0.05, 0.00)
182: strbnd ( 0.091, 0.467, -0.005) ( 0.091, 0.467, -0.005) ( 0.00, 0.00, 0.00)
182: torsion ( 2.813, -0.764, -3.745) ( 2.813, -0.764, -3.745) ( 0.00, 0.00, 0.00)
182: oop ( 1.624, 0.265, -2.204) ( 1.388, 0.253, -1.885) (14.55, 0.34, 14.48)
182: vdw ( -0.057, 0.074, -0.025) ( -0.057, 0.074, -0.025) ( 0.00, 0.00, 0.00)
182: electro ( -2.946, 1.696, -0.650) ( -2.946, 1.696, -0.650) ( 0.00, 0.00, 0.00)
182: 6 ( 2.250, 1.416, -5.425) ( 2.135, 1.350, -5.124) ( 5.11, 4.70, 5.54)
182: bond ( 2.991, -4.569, 0.099) ( 2.993, -4.566, 0.099) ( 0.05, 0.07, 0.00)
182: angle ( 2.530, 1.664, 0.255) ( 2.530, 1.664, 0.256) ( 0.02, 0.01, 0.00)
182: strbnd ( -0.003, 0.684, 0.085) ( -0.003, 0.684, 0.085) ( 0.00, 0.00, 0.00)
180: torsion ( 0.960, 0.517, -5.145) ( 0.960, 0.517, -5.145) ( 0.00, 0.00, 0.00)
180: oop ( -1.271, -0.767, 3.004) ( -1.123, -0.679, 2.624) (11.64, 6.80, 12.66)
180: vdw ( 0.745, 0.835, 0.378) ( 0.745, 0.835, 0.378) ( 0.00, 0.00, 0.00)
180: electro ( -5.985, 1.676, 1.320) ( -5.985, 1.676, 1.320) ( 0.00, 0.00, 0.00)
180: 7 ( -0.036, 0.074, 0.033) ( -0.035, 0.080, 0.034) ( 0.01, 0.04, 0.00)
180: bond ( 1.920, -4.294, -1.614) ( 1.922, -4.288, -1.613) ( 0.06, 0.13, 0.05)
180: angle ( 0.658, 0.204, 0.241) ( 0.659, 0.204, 0.242) ( 0.04, 0.00, 0.01)
180: strbnd ( 0.365, -0.134, 0.362) ( 0.365, -0.134, 0.361) ( 0.00, 0.00, 0.00)
180: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( -4.313, 0.123, -0.654) ( -4.313, 0.123, -0.654) ( 0.00, 0.00, 0.00)
180: electro ( 1.333, 4.175, 1.698) ( 1.333, 4.175, 1.698) ( 0.00, 0.00, 0.00)
180: 8 ( -0.030, 0.041, -0.031) ( -0.521, 0.105, 0.787) ( 1.48, 0.26, 2.57)
180: bond ( 3.840, -20.844, 0.957) ( 3.846, -20.837, 0.959) ( 0.14, 0.03, 0.17)
180: angle (-16.070, -8.077, -6.428) (-16.068, -8.075, -6.428) ( 0.01, 0.02, 0.01)
180: strbnd (-15.264, 18.971, -4.788) (-15.265, 18.971, -4.788) ( 0.00, 0.00, 0.00)
180: torsion ( -4.280, -0.668, 9.814) ( -4.280, -0.668, 9.814) ( 0.00, 0.00, 0.00)
180: oop ( 3.611, -0.800, -6.126) ( 3.114, -0.745, -5.311) (13.78, 4.38, 13.32)
180: vdw ( 4.302, 0.173, 0.657) ( 4.302, 0.173, 0.657) ( 0.00, 0.00, 0.00)
180: electro ( 23.831, 11.286, 5.883) ( 23.831, 11.286, 5.883) ( 0.00, 0.00, 0.00)
180: 9 ( 0.044, -0.007, 0.032) ( 0.346, -0.007, -0.371) ( 1.32, 0.00, 1.28)
180: bond ( 2.181, -0.120, 1.616) ( 2.185, -0.120, 1.617) ( 0.14, 0.00, 0.11)
180: angle ( 0.134, 1.267, -0.087) ( 0.134, 1.267, -0.087) ( 0.00, 0.05, 0.00)
180: strbnd ( 0.096, -0.466, -0.019) ( 0.096, -0.466, -0.019) ( 0.00, 0.00, 0.00)
180: torsion ( 2.677, 0.863, -3.551) ( 2.677, 0.863, -3.551) ( 0.00, 0.00, 0.00)
180: oop ( -2.060, 0.232, 2.800) ( -1.761, 0.231, 2.396) (14.53, 0.03, 14.45)
180: vdw ( -0.056, -0.074, -0.027) ( -0.056, -0.074, -0.027) ( 0.00, 0.00, 0.00)
180: electro ( -2.928, -1.708, -0.700) ( -2.928, -1.708, -0.700) ( 0.00, 0.00, 0.00)
180: 10 ( -0.012, -0.017, -0.002) ( 0.139, -0.089, -0.384) ( 0.17, 0.12, 0.07)
180: bond ( 2.961, 4.619, 0.235) ( 2.962, 4.623, 0.235) ( 0.05, 0.07, 0.00)
180: angle ( 2.550, -1.645, 0.209) ( 2.551, -1.645, 0.209) ( 0.02, 0.01, 0.00)
180: strbnd ( 0.004, -0.685, 0.065) ( 0.004, -0.685, 0.065) ( 0.00, 0.00, 0.00)
180: torsion ( 0.965, -0.356, -5.158) ( 0.965, -0.356, -5.158) ( 0.00, 0.00, 0.00)
180: oop ( -1.278, 0.666, 3.025) ( -1.130, 0.590, 2.642) (11.64, 5.06, 12.65)
180: vdw ( 0.753, -0.837, 0.354) ( 0.753, -0.837, 0.354) ( 0.00, 0.00, 0.00)
180: electro ( -5.967, -1.778, 1.269) ( -5.967, -1.778, 1.269) ( 0.00, 0.00, 0.00)
180: ok 12 # gradients
180: ok 13 # energy
180: ----------------------------------------------------------------------------------------
180:
180: VALIDATE GRADIENTS : valwou.xyz
180:
180:
180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
180: ----------------------------------------------------------------------------------------
17: /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr
18: 137
183: angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10)
183: strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03)
183: torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00)
183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 24 ( -2.968, -0.603, -1.089) ( -2.963, -0.598, -1.087) ( 0.17, 0.31, 0.24)
183: bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12)
183: angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02)
183: strbnd (-10.525, -2.634, 0.562) (-10.527, -2.635, 0.562) ( 0.02, 0.03, 0.02)
183: torsion ( -0.876, -1.089, 1.253) ( -0.876, -1.089, 1.253) ( 0.00, 0.00, 0.01)
183: oop ( -0.001, 0.002, 0.014) ( -0.000, 0.002, 0.010) ( 0.00, 0.00, 0.00)
183: vdw ( 2.349, -4.597, 0.926) ( 2.349, -4.597, 0.926) ( 0.01, 0.00, 0.00)
183: electro ( 0.991, 0.199, 0.382) ( 0.991, 0.199, 0.382) ( 0.00, 0.00, 0.00)
183: 25 ( -0.014, -0.101, -0.165) ( -0.009, -0.095, -0.159) ( 0.01, 0.06, 0.10)
183: bond ( -3.870, 12.275, -0.924) ( -3.866, 12.279, -0.920) ( 0.10, 0.03, 0.41)
183: angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03)
183: strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00)
183: torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00)
183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 26 ( -2.572, 0.175, -0.401) ( -2.567, 0.181, -0.395) ( 0.18, 0.10, 0.23)
183: bond ( 4.426, -15.861, -0.954) ( 4.429, -15.857, -0.949) ( 0.08, 0.03, 0.45)
183: angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03)
183: strbnd ( 1.193, 5.294, 4.137) ( 1.192, 5.293, 4.136) ( 0.07, 0.01, 0.03)
183: torsion ( -0.164, -0.701, 3.652) ( -0.164, -0.701, 3.652) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -0.542, -1.377, 0.272) ( -0.542, -1.377, 0.272) ( 0.01, 0.00, 0.00)
183: electro ( 0.781, -0.052, 0.181) ( 0.781, -0.052, 0.181) ( 0.00, 0.00, 0.00)
183: 27 ( -0.131, 0.200, 0.315) ( -0.126, 0.205, 0.322) ( 0.06, 0.11, 0.19)
183: bond ( -1.243, 14.723, 1.076) ( -1.239, 14.727, 1.080) ( 0.30, 0.03, 0.41)
183: angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10)
183: strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02)
183: torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 28 ( -7.675, -0.990, 1.850) ( -7.670, -0.984, 1.855) ( 0.07, 0.60, 0.26)
183: bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15)
183: angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06)
183: strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03)
183: torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00)
179: torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00)
179: electro (-13.976, -4.035, 5.969) (-13.976, -4.035, 5.969) ( 0.00, 0.00, 0.00)
179: 35 ( 0.215, -0.454, -0.523) ( 0.219, -0.455, -0.518) ( 0.09, 0.03, 0.24)
179: bond ( 2.204, -0.030, -0.236) ( 2.207, -0.030, -0.236) ( 0.17, 0.00, 0.00)
179: angle ( -0.031, -0.619, -0.215) ( -0.031, -0.619, -0.215) ( 0.00, 0.04, 0.00)
179: strbnd ( -0.630, -0.117, 0.028) ( -0.630, -0.117, 0.028) ( 0.00, 0.00, 0.00)
179: torsion ( -0.041, 0.142, -0.401) ( -0.041, 0.142, -0.401) ( 0.00, 0.00, 0.01)
179: oop ( -0.003, 0.009, -0.025) ( -0.002, 0.007, -0.021) ( 0.00, 0.00, 0.01)
179: vdw ( -0.755, 0.010, 0.078) ( -0.755, 0.010, 0.078) ( 0.00, 0.00, 0.00)
179: electro ( -0.529, 0.151, 0.248) ( -0.529, 0.151, 0.248) ( 0.00, 0.00, 0.00)
179: 36 ( 0.007, -0.633, 0.684) ( 0.009, -0.633, 0.694) ( 0.00, 0.02, 0.66)
179: bond ( 1.008, -1.858, -0.711) ( 1.009, -1.855, -0.710) ( 0.08, 0.14, 0.03)
179: angle ( -0.810, -0.409, -0.083) ( -0.810, -0.408, -0.083) ( 0.04, 0.01, 0.00)
179: strbnd ( -0.164, 0.654, 0.244) ( -0.164, 0.654, 0.244) ( 0.00, 0.00, 0.00)
179: torsion ( 0.047, -0.195, 0.576) ( 0.047, -0.195, 0.577) ( 0.00, 0.00, 0.02)
179: oop ( -0.004, 0.018, -0.054) ( -0.003, 0.015, -0.045) ( 0.00, 0.01, 0.05)
179: vdw ( -0.412, 0.629, 0.244) ( -0.412, 0.629, 0.244) ( 0.00, 0.00, 0.00)
179: electro ( 0.342, 0.528, 0.467) ( 0.342, 0.528, 0.467) ( 0.00, 0.00, 0.00)
179: 37 ( 0.096, -0.359, 0.906) ( 0.097, -0.351, 0.890) ( 0.00, 0.30, 1.47)
179: bond ( -1.065, -1.705, -0.491) ( -1.064, -1.702, -0.491) ( 0.09, 0.15, 0.01)
179: angle ( 2.772, -1.525, -0.719) ( 2.772, -1.525, -0.719) ( 0.02, 0.01, 0.00)
179: strbnd ( 0.823, 1.075, 0.277) ( 0.823, 1.075, 0.277) ( 0.00, 0.00, 0.00)
179: torsion ( 0.096, -0.361, 1.046) ( 0.096, -0.361, 1.046) ( 0.00, 0.00, 0.03)
179: oop ( 0.009, -0.035, 0.104) ( 0.007, -0.030, 0.087) ( 0.00, 0.02, 0.17)
179: vdw ( -4.611, 3.272, -0.769) ( -4.611, 3.272, -0.769) ( 0.00, 0.00, 0.00)
179: electro ( 2.074, -1.079, 1.460) ( 2.074, -1.079, 1.460) ( 0.00, 0.00, 0.00)
179: 38 ( 0.416, 0.331, -1.341) ( 0.421, 0.315, -1.283) ( 0.22, 0.54, 4.33)
179: bond ( -0.610, 1.154, 0.431) ( -0.609, 1.156, 0.432) ( 0.05, 0.23, 0.02)
179: angle ( 2.171, 1.091, 0.140) ( 2.172, 1.091, 0.140) ( 0.03, 0.01, 0.00)
179: strbnd ( 0.292, -0.874, -0.249) ( 0.292, -0.874, -0.249) ( 0.00, 0.00, 0.00)
179: torsion ( -0.070, 0.364, -1.074) ( -0.070, 0.364, -1.074) ( 0.00, 0.00, 0.03)
179: oop ( -0.025, 0.116, -0.346) ( -0.021, 0.097, -0.289) ( 0.01, 0.22, 1.99)
179: vdw ( -0.968, -2.087, -0.646) ( -0.967, -2.087, -0.646) ( 0.00, 0.00, 0.00)
179: electro ( -0.374, 0.569, 0.403) ( -0.374, 0.569, 0.403) ( 0.00, 0.00, 0.00)
179: 39 ( 0.380, 0.037, -1.541) ( 0.383, 0.036, -1.529) ( 0.11, 0.00, 0.79)
179: bond ( 1.161, 1.766, 0.453) ( 1.162, 1.769, 0.453) ( 0.09, 0.14, 0.01)
179: angle ( 0.496, -0.284, -0.165) ( 0.497, -0.284, -0.165) ( 0.02, 0.00, 0.00)
179: strbnd ( -0.428, -0.962, -0.256) ( -0.428, -0.962, -0.256) ( 0.00, 0.00, 0.00)
179: torsion ( -0.154, 0.452, -1.372) ( -0.154, 0.452, -1.372) ( 0.00, 0.00, 0.02)
179: oop ( -0.008, 0.023, -0.071) ( -0.007, 0.019, -0.059) ( 0.00, 0.01, 0.08)
179: vdw ( -0.423, -0.628, -0.165) ( -0.423, -0.628, -0.165) ( 0.00, 0.00, 0.00)
179: electro ( -0.264, -0.330, 0.035) ( -0.264, -0.330, 0.035) ( 0.00, 0.00, 0.00)
182: torsion ( 0.969, 0.522, -5.191) ( 0.969, 0.522, -5.191) ( 0.00, 0.00, 0.00)
182: oop ( 1.003, 0.606, -2.371) ( 0.886, 0.536, -2.071) (11.64, 4.24, 12.66)
182: vdw ( 0.745, 0.835, 0.378) ( 0.745, 0.835, 0.378) ( 0.00, 0.00, 0.00)
182: electro ( -5.985, 1.676, 1.320) ( -5.985, 1.676, 1.320) ( 0.00, 0.00, 0.00)
182: 7 ( -0.036, 0.074, 0.033) ( -0.035, 0.080, 0.034) ( 0.01, 0.04, 0.00)
182: bond ( 1.920, -4.294, -1.614) ( 1.922, -4.288, -1.613) ( 0.06, 0.13, 0.05)
182: angle ( 0.658, 0.204, 0.241) ( 0.659, 0.204, 0.242) ( 0.04, 0.00, 0.01)
182: strbnd ( 0.365, -0.134, 0.362) ( 0.365, -0.134, 0.361) ( 0.00, 0.00, 0.00)
182: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( -4.313, 0.123, -0.654) ( -4.313, 0.123, -0.654) ( 0.00, 0.00, 0.00)
182: electro ( 1.333, 4.175, 1.698) ( 1.333, 4.175, 1.698) ( 0.00, 0.00, 0.00)
182: 8 ( -8.181, 1.288, 15.260) ( -7.542, 1.275, 13.976) ( 7.82, 1.04, 8.42)
182: bond ( 3.840, -20.844, 0.957) ( 3.846, -20.837, 0.959) ( 0.14, 0.03, 0.17)
182: angle (-16.070, -8.077, -6.428) (-16.068, -8.075, -6.428) ( 0.01, 0.02, 0.01)
182: strbnd (-15.264, 18.971, -4.788) (-15.265, 18.971, -4.788) ( 0.00, 0.00, 0.00)
182: torsion ( -4.529, -0.723, 10.288) ( -4.529, -0.723, 10.288) ( 0.00, 0.00, 0.00)
182: oop ( -4.291, 0.502, 8.691) ( -3.658, 0.480, 7.404) (14.75, 1.09, 14.81)
182: vdw ( 4.302, 0.173, 0.657) ( 4.302, 0.173, 0.657) ( 0.00, 0.00, 0.00)
182: electro ( 23.831, 11.286, 5.883) ( 23.831, 11.286, 5.883) ( 0.00, 0.00, 0.00)
182: 9 ( 3.858, -0.382, -5.148) ( 3.625, -0.380, -4.827) ( 6.04, 0.06, 6.24)
182: bond ( 2.181, -0.120, 1.616) ( 2.185, -0.120, 1.617) ( 0.14, 0.00, 0.11)
182: angle ( 0.134, 1.267, -0.087) ( 0.134, 1.267, -0.087) ( 0.00, 0.05, 0.00)
182: strbnd ( 0.096, -0.466, -0.019) ( 0.096, -0.466, -0.019) ( 0.00, 0.00, 0.00)
182: torsion ( 2.804, 0.904, -3.721) ( 2.804, 0.904, -3.721) ( 0.00, 0.00, 0.00)
182: oop ( 1.627, -0.183, -2.211) ( 1.390, -0.183, -1.891) (14.53, 0.02, 14.45)
182: vdw ( -0.056, -0.074, -0.027) ( -0.056, -0.074, -0.027) ( 0.00, 0.00, 0.00)
182: electro ( -2.928, -1.708, -0.700) ( -2.928, -1.708, -0.700) ( 0.00, 0.00, 0.00)
182: 10 ( 2.285, -1.211, -5.461) ( 2.169, -1.148, -5.158) ( 5.07, 5.24, 5.54)
182: bond ( 2.961, 4.619, 0.235) ( 2.962, 4.623, 0.235) ( 0.05, 0.07, 0.00)
182: angle ( 2.550, -1.645, 0.209) ( 2.551, -1.645, 0.209) ( 0.02, 0.01, 0.00)
182: strbnd ( 0.004, -0.685, 0.065) ( 0.004, -0.685, 0.065) ( 0.00, 0.00, 0.00)
182: torsion ( 0.973, -0.360, -5.204) ( 0.973, -0.360, -5.204) ( 0.00, 0.00, 0.00)
182: oop ( 1.009, -0.526, -2.388) ( 0.892, -0.466, -2.086) (11.64, 3.15, 12.65)
182: vdw ( 0.753, -0.837, 0.354) ( 0.753, -0.837, 0.354) ( 0.00, 0.00, 0.00)
182: electro ( -5.967, -1.778, 1.269) ( -5.967, -1.778, 1.269) ( 0.00, 0.00, 0.00)
182: ok 12 # gradients
182: ok 13 # energy
182: ----------------------------------------------------------------------------------------
182:
182: VALIDATE GRADIENTS : valwou.xyz
182:
182:
182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
182: ----------------------------------------------------------------------------------------
181: torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00)
181: electro (-13.976, -4.035, 5.969) (-13.976, -4.035, 5.969) ( 0.00, 0.00, 0.00)
181: 35 ( 0.215, -0.454, -0.523) ( 0.219, -0.455, -0.518) ( 0.09, 0.03, 0.24)
181: bond ( 2.204, -0.030, -0.236) ( 2.207, -0.030, -0.236) ( 0.17, 0.00, 0.00)
181: angle ( -0.031, -0.619, -0.215) ( -0.031, -0.619, -0.215) ( 0.00, 0.04, 0.00)
181: strbnd ( -0.630, -0.117, 0.028) ( -0.630, -0.117, 0.028) ( 0.00, 0.00, 0.00)
181: torsion ( -0.041, 0.142, -0.401) ( -0.041, 0.142, -0.401) ( 0.00, 0.00, 0.01)
181: oop ( -0.003, 0.009, -0.025) ( -0.002, 0.007, -0.021) ( 0.00, 0.00, 0.01)
181: vdw ( -0.755, 0.010, 0.078) ( -0.755, 0.010, 0.078) ( 0.00, 0.00, 0.00)
181: electro ( -0.529, 0.151, 0.248) ( -0.529, 0.151, 0.248) ( 0.00, 0.00, 0.00)
181: 36 ( 0.007, -0.633, 0.684) ( 0.009, -0.633, 0.694) ( 0.00, 0.02, 0.66)
181: bond ( 1.008, -1.858, -0.711) ( 1.009, -1.855, -0.710) ( 0.08, 0.14, 0.03)
181: angle ( -0.810, -0.409, -0.083) ( -0.810, -0.408, -0.083) ( 0.04, 0.01, 0.00)
181: strbnd ( -0.164, 0.654, 0.244) ( -0.164, 0.654, 0.244) ( 0.00, 0.00, 0.00)
181: torsion ( 0.047, -0.195, 0.576) ( 0.047, -0.195, 0.577) ( 0.00, 0.00, 0.02)
181: oop ( -0.004, 0.018, -0.054) ( -0.003, 0.015, -0.045) ( 0.00, 0.01, 0.05)
181: vdw ( -0.412, 0.629, 0.244) ( -0.412, 0.629, 0.244) ( 0.00, 0.00, 0.00)
181: electro ( 0.342, 0.528, 0.467) ( 0.342, 0.528, 0.467) ( 0.00, 0.00, 0.00)
181: 37 ( 0.096, -0.359, 0.906) ( 0.097, -0.351, 0.890) ( 0.00, 0.30, 1.47)
181: bond ( -1.065, -1.705, -0.491) ( -1.064, -1.702, -0.491) ( 0.09, 0.15, 0.01)
181: angle ( 2.772, -1.525, -0.719) ( 2.772, -1.525, -0.719) ( 0.02, 0.01, 0.00)
181: strbnd ( 0.823, 1.075, 0.277) ( 0.823, 1.075, 0.277) ( 0.00, 0.00, 0.00)
181: torsion ( 0.096, -0.361, 1.046) ( 0.096, -0.361, 1.046) ( 0.00, 0.00, 0.03)
181: oop ( 0.009, -0.035, 0.104) ( 0.007, -0.030, 0.087) ( 0.00, 0.02, 0.17)
181: vdw ( -4.611, 3.272, -0.769) ( -4.611, 3.272, -0.769) ( 0.00, 0.00, 0.00)
181: electro ( 2.074, -1.079, 1.460) ( 2.074, -1.079, 1.460) ( 0.00, 0.00, 0.00)
181: 38 ( 0.416, 0.331, -1.341) ( 0.421, 0.315, -1.283) ( 0.22, 0.54, 4.33)
181: bond ( -0.610, 1.154, 0.431) ( -0.609, 1.156, 0.432) ( 0.05, 0.23, 0.02)
181: angle ( 2.171, 1.091, 0.140) ( 2.172, 1.091, 0.140) ( 0.03, 0.01, 0.00)
181: strbnd ( 0.292, -0.874, -0.249) ( 0.292, -0.874, -0.249) ( 0.00, 0.00, 0.00)
181: torsion ( -0.070, 0.364, -1.074) ( -0.070, 0.364, -1.074) ( 0.00, 0.00, 0.03)
181: oop ( -0.025, 0.116, -0.346) ( -0.021, 0.097, -0.289) ( 0.01, 0.22, 1.99)
181: vdw ( -0.968, -2.087, -0.646) ( -0.967, -2.087, -0.646) ( 0.00, 0.00, 0.00)
181: electro ( -0.374, 0.569, 0.403) ( -0.374, 0.569, 0.403) ( 0.00, 0.00, 0.00)
181: 39 ( 0.380, 0.037, -1.541) ( 0.383, 0.036, -1.529) ( 0.11, 0.00, 0.79)
181: bond ( 1.161, 1.766, 0.453) ( 1.162, 1.769, 0.453) ( 0.09, 0.14, 0.01)
181: angle ( 0.496, -0.284, -0.165) ( 0.497, -0.284, -0.165) ( 0.02, 0.00, 0.00)
181: strbnd ( -0.428, -0.962, -0.256) ( -0.428, -0.962, -0.256) ( 0.00, 0.00, 0.00)
181: torsion ( -0.154, 0.452, -1.372) ( -0.154, 0.452, -1.372) ( 0.00, 0.00, 0.02)
181: oop ( -0.008, 0.023, -0.071) ( -0.007, 0.019, -0.059) ( 0.00, 0.01, 0.08)
181: vdw ( -0.423, -0.628, -0.165) ( -0.423, -0.628, -0.165) ( 0.00, 0.00, 0.00)
181: electro ( -0.264, -0.330, 0.035) ( -0.264, -0.330, 0.035) ( 0.00, 0.00, 0.00)
180: 1 ( -0.011, 0.008, -0.002) ( -0.007, 0.009, 0.001) ( 0.00, 0.00, 0.00)
180: bond (-15.066, 0.590, 13.579) (-15.064, 0.590, 13.581) ( 0.02, 0.02, 0.01)
180: angle ( 8.215, 21.265, -1.187) ( 8.215, 21.265, -1.186) ( 0.01, 0.00, 0.09)
180: strbnd ( 13.283, 1.537, -11.705) ( 13.283, 1.537, -11.705) ( 0.00, 0.01, 0.00)
180: torsion ( 0.469, -0.818, -0.491) ( 0.469, -0.818, -0.491) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw (-16.349, -14.076, -9.889) (-16.349, -14.076, -9.889) ( 0.00, 0.00, 0.00)
180: electro ( 9.439, -8.489, 9.691) ( 9.439, -8.489, 9.691) ( 0.00, 0.00, 0.00)
180: 2 ( 0.049, -0.041, -0.050) ( 0.056, -0.038, -0.044) ( 0.03, 0.01, 0.03)
180: bond ( -1.989, -5.973, 5.396) ( -1.982, -5.971, 5.401) ( 0.31, 0.05, 0.09)
180: angle ( 12.171, 18.575, -1.290) ( 12.172, 18.576, -1.289) ( 0.01, 0.01, 0.12)
180: strbnd ( -6.382, -16.381, 1.658) ( -6.383, -16.382, 1.658) ( 0.01, 0.00, 0.03)
180: torsion ( 1.307, -0.613, -0.923) ( 1.307, -0.613, -0.923) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( -4.101, 3.444, -3.337) ( -4.101, 3.444, -3.336) ( 0.00, 0.00, 0.00)
180: electro ( -0.957, 0.907, -1.554) ( -0.957, 0.907, -1.554) ( 0.00, 0.00, 0.00)
180: 3 ( -0.003, 0.017, 0.026) ( -0.002, 0.019, 0.030) ( 0.00, 0.00, 0.01)
180: bond ( 0.886, -2.327, -4.505) ( 0.886, -2.325, -4.501) ( 0.02, 0.05, 0.10)
180: angle ( -9.163, -7.934, 2.295) ( -9.162, -7.934, 2.295) ( 0.01, 0.00, 0.00)
180: strbnd ( 0.035, -1.201, -0.650) ( 0.035, -1.201, -0.650) ( 0.00, 0.01, 0.01)
180: torsion ( -1.075, 0.327, -0.381) ( -1.075, 0.327, -0.381) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( -2.954, 9.054, -3.466) ( -2.954, 9.054, -3.466) ( 0.00, 0.00, 0.00)
180: electro ( 12.267, 2.097, 6.733) ( 12.267, 2.097, 6.733) ( 0.00, 0.00, 0.00)
180: 4 ( -0.066, 0.014, 0.013) ( -0.060, 0.015, 0.014) ( 0.04, 0.00, 0.00)
180: bond ( -1.807, 0.231, 0.350) ( -1.802, 0.231, 0.350) ( 0.32, 0.00, 0.01)
180: angle ( -2.264, -11.394, -4.125) ( -2.264, -11.394, -4.124) ( 0.00, 0.01, 0.01)
180: strbnd ( -1.121, -0.534, 0.432) ( -1.121, -0.534, 0.432) ( 0.00, 0.00, 0.00)
180: torsion ( 0.219, 0.087, 1.070) ( 0.219, 0.087, 1.070) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( -5.300, 9.953, -11.232) ( -5.300, 9.953, -11.232) ( 0.00, 0.00, 0.00)
180: electro ( 10.207, 1.672, 13.519) ( 10.207, 1.672, 13.519) ( 0.00, 0.00, 0.00)
180: 5 ( 0.024, -0.012, 0.001) ( 0.031, -0.008, 0.006) ( 0.02, 0.00, 0.00)
180: bond ( -2.431, 13.799, -9.128) ( -2.426, 13.802, -9.124) ( 0.21, 0.02, 0.05)
180: angle (-13.514, -12.442, 3.433) (-13.512, -12.439, 3.435) ( 0.02, 0.02, 0.07)
180: strbnd ( 10.215, 7.073, 7.282) ( 10.214, 7.072, 7.280) ( 0.01, 0.02, 0.02)
180: torsion ( -0.178, -0.134, -0.164) ( -0.178, -0.134, -0.164) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( -3.406, 1.106, 0.053) ( -3.406, 1.106, 0.053) ( 0.00, 0.00, 0.00)
180: electro ( 9.338, -9.414, -1.474) ( 9.338, -9.414, -1.474) ( 0.00, 0.00, 0.00)
180: 6 ( -0.012, 0.002, 0.003) ( -0.008, 0.003, 0.004) ( 0.01, 0.00, 0.00)
180: bond ( 1.492, -0.032, 0.115) ( 1.496, -0.032, 0.116) ( 0.29, 0.00, 0.00)
180: angle ( 0.143, 3.198, -0.968) ( 0.143, 3.199, -0.968) ( 0.00, 0.02, 0.08)
180: strbnd ( 0.299, 1.855, -1.309) ( 0.299, 1.855, -1.309) ( 0.00, 0.00, 0.00)
183: electro ( 2.504, 0.432, -0.598) ( 2.504, 0.432, -0.598) ( 0.00, 0.00, 0.00)
183: 29 ( -0.232, -0.372, -1.097) ( -0.323, -0.236, -1.026) ( 2.10, 5.04, 6.49)
183: bond ( -3.268, 7.249, 5.605) ( -3.264, 7.254, 5.609) ( 0.11, 0.06, 0.08)
183: angle ( 1.228, -5.262, -5.708) ( 1.229, -5.261, -5.706) ( 0.14, 0.03, 0.04)
183: strbnd ( -1.075, 1.910, 2.578) ( -1.075, 1.910, 2.578) ( 0.06, 0.02, 0.02)
183: torsion ( -1.983, -2.819, -0.108) ( -1.983, -2.819, -0.108) ( 0.00, 0.00, 0.00)
183: oop ( 0.919, -1.262, -0.629) ( 0.825, -1.132, -0.564) ( 8.72, 10.33, 4.10)
183: vdw ( 3.898, -0.356, -3.193) ( 3.898, -0.356, -3.193) ( 0.00, 0.00, 0.00)
183: electro ( 0.048, 0.168, 0.357) ( 0.048, 0.168, 0.357) ( 0.00, 0.00, 0.00)
183: 30 ( 1.016, 2.220, 3.568) ( 1.737, 1.301, 3.105) (70.91, 41.39, 12.97)
183: bond ( -1.273, -3.810, 6.037) ( -1.269, -3.807, 6.047) ( 0.30, 0.07, 0.16)
183: angle ( 1.224, 1.913, 5.350) ( 1.225, 1.914, 5.352) ( 0.15, 0.07, 0.03)
183: strbnd ( -1.468, 0.550, -3.069) ( -1.469, 0.549, -3.071) ( 0.07, 0.04, 0.07)
183: torsion ( -0.091, 0.173, 0.599) ( -0.091, 0.173, 0.599) ( 0.00, 0.00, 0.00)
183: oop ( -3.638, 4.815, 2.435) ( -2.922, 3.893, 1.963) (19.69, 19.15, 19.39)
183: vdw ( 6.948, -1.148, -6.767) ( 6.948, -1.148, -6.767) ( 0.00, 0.00, 0.00)
183: electro ( -0.686, -0.273, -1.017) ( -0.686, -0.273, -1.017) ( 0.00, 0.00, 0.00)
183: 31 ( 2.419, -0.986, -2.275) ( 2.104, -0.579, -2.060) (13.02, 40.06, 9.46)
183: bond ( 0.058, 0.328, -0.551) ( 0.058, 0.330, -0.546) ( 0.00, 0.06, 0.28)
183: angle ( -2.127, -1.116, -0.901) ( -2.127, -1.116, -0.901) ( 0.03, 0.02, 0.01)
183: strbnd ( -0.372, -0.811, 1.064) ( -0.372, -0.811, 1.064) ( 0.00, 0.01, 0.01)
183: torsion ( 0.357, -0.491, -0.258) ( 0.357, -0.491, -0.258) ( 0.00, 0.00, 0.00)
183: oop ( 1.362, -1.784, -0.930) ( 1.047, -1.380, -0.720) (23.18, 22.66, 19.55)
183: vdw ( 3.653, 3.015, -1.101) ( 3.653, 3.015, -1.101) ( 0.00, 0.00, 0.00)
183: electro ( -0.512, -0.127, 0.402) ( -0.512, -0.127, 0.402) ( 0.00, 0.00, 0.00)
183: 32 ( 5.348, 0.730, -4.432) ( 5.046, 1.120, -4.230) ( 5.64, 28.45, 4.56)
183: bond ( -3.495, -0.110, -5.185) ( -3.493, -0.110, -5.181) ( 0.06, 0.00, 0.09)
183: angle ( 0.338, 0.315, -0.235) ( 0.339, 0.316, -0.235) ( 0.01, 0.02, 0.00)
183: strbnd ( 0.426, -0.497, 1.754) ( 0.426, -0.497, 1.754) ( 0.01, 0.00, 0.01)
183: torsion ( -0.160, 0.219, 0.103) ( -0.160, 0.219, 0.103) ( 0.00, 0.00, 0.00)
183: oop ( 1.355, -1.770, -0.876) ( 1.050, -1.382, -0.679) (22.48, 21.97, 17.28)
183: vdw ( 8.930, 2.395, -1.527) ( 8.930, 2.395, -1.527) ( 0.00, 0.00, 0.00)
183: electro ( -2.046, 0.178, 1.533) ( -2.046, 0.178, 1.533) ( 0.00, 0.00, 0.00)
183: 33 ( 7.505, -1.009, 1.807) ( 7.506, -1.002, 1.810) ( 0.01, 0.66, 0.20)
183: bond ( -0.019, -1.678, -1.610) ( -0.019, -1.671, -1.608) ( 0.00, 0.37, 0.18)
183: angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02)
183: strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01)
183: torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00)
183: electro ( -2.810, 0.456, -0.648) ( -2.810, 0.456, -0.648) ( 0.00, 0.00, 0.00)
183: 34 ( 10.521, 3.577, -4.419) ( 10.527, 3.578, -4.416) ( 0.06, 0.02, 0.08)
183: bond ( 13.740, 3.045, -11.264) ( 13.745, 3.046, -11.261) ( 0.04, 0.01, 0.03)
183: angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03)
183: strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02)
179: 40 ( -0.101, 0.325, 0.544) ( -0.076, 0.526, 0.340) ( 0.26, 6.53, 11.09)
179: bond ( 1.250, -2.067, -1.848) ( 1.251, -2.065, -1.846) ( 0.07, 0.11, 0.10)
179: angle ( -6.227, -1.125, -2.962) ( -6.226, -1.124, -2.961) ( 0.01, 0.01, 0.00)
179: strbnd ( -0.245, -0.553, -0.380) ( -0.245, -0.553, -0.380) ( 0.00, 0.00, 0.00)
179: torsion ( 1.954, -0.617, 2.015) ( 1.954, -0.617, 2.015) ( 0.00, 0.01, 0.00)
179: oop ( -0.207, -1.458, 1.491) ( -0.183, -1.260, 1.285) ( 0.50, 13.62, 13.81)
179: vdw ( -0.907, 0.415, -2.870) ( -0.907, 0.416, -2.870) ( 0.01, 0.00, 0.00)
179: electro ( 4.281, 5.730, 5.098) ( 4.281, 5.730, 5.098) ( 0.00, 0.00, 0.00)
179: 41 ( 0.150, -0.326, -1.122) ( 0.156, -0.330, -1.156) ( 0.09, 0.11, 3.09)
179: bond ( 1.745, -1.007, 0.287) ( 1.748, -1.006, 0.287) ( 0.17, 0.10, 0.00)
179: angle ( 0.464, 0.801, -0.015) ( 0.464, 0.801, -0.015) ( 0.01, 0.05, 0.00)
179: strbnd ( 0.646, 0.353, -0.007) ( 0.646, 0.352, -0.007) ( 0.00, 0.00, 0.00)
179: torsion ( 0.413, -0.701, -4.980) ( 0.413, -0.701, -4.980) ( 0.00, 0.00, 0.01)
179: oop ( -0.012, 0.022, 0.147) ( -0.009, 0.017, 0.112) ( 0.00, 0.01, 0.51)
179: vdw ( -2.888, -0.070, 2.547) ( -2.888, -0.069, 2.547) ( 0.00, 0.00, 0.00)
179: electro ( -0.219, 0.276, 0.899) ( -0.219, 0.276, 0.899) ( 0.00, 0.00, 0.00)
179: 42 ( -0.022, 0.418, 1.179) ( -0.018, 0.419, 1.187) ( 0.01, 0.04, 0.61)
179: bond ( -1.375, 0.917, 0.310) ( -1.372, 0.918, 0.310) ( 0.19, 0.11, 0.00)
179: angle ( 3.321, 4.944, 0.058) ( 3.321, 4.944, 0.059) ( 0.01, 0.01, 0.00)
179: strbnd ( -1.480, 0.664, 0.304) ( -1.480, 0.664, 0.304) ( 0.00, 0.00, 0.00)
179: torsion ( -0.662, 0.518, -4.465) ( -0.662, 0.518, -4.465) ( 0.00, 0.00, 0.01)
179: oop ( -0.006, 0.005, -0.042) ( -0.005, 0.004, -0.035) ( 0.00, 0.00, 0.03)
179: vdw ( -0.590, -7.239, 3.112) ( -0.590, -7.239, 3.112) ( 0.00, 0.00, 0.00)
179: electro ( 0.772, 0.610, 1.902) ( 0.772, 0.610, 1.902) ( 0.00, 0.00, 0.00)
179: 43 ( -0.711, 0.449, 1.668) ( -0.708, 0.450, 1.671) ( 0.25, 0.04, 0.19)
179: bond ( 1.870, 0.804, -0.109) ( 1.873, 0.804, -0.109) ( 0.17, 0.05, 0.00)
179: angle ( -0.221, 0.524, 0.072) ( -0.221, 0.524, 0.072) ( 0.00, 0.03, 0.00)
179: strbnd ( -1.440, -0.145, 0.136) ( -1.440, -0.145, 0.136) ( 0.00, 0.00, 0.00)
179: torsion ( 0.118, -0.120, 1.139) ( 0.118, -0.120, 1.139) ( 0.00, 0.00, 0.03)
179: oop ( -0.002, 0.002, -0.018) ( -0.002, 0.002, -0.015) ( 0.00, 0.00, 0.00)
179: vdw ( -0.750, -0.350, 0.003) ( -0.750, -0.350, 0.003) ( 0.00, 0.00, 0.00)
179: electro ( -0.286, -0.265, 0.445) ( -0.286, -0.265, 0.445) ( 0.00, 0.00, 0.00)
179: 44 ( -1.146, 0.069, 0.778) ( -1.144, 0.072, 0.786) ( 0.13, 0.02, 0.61)
179: bond ( 0.202, 1.622, 0.146) ( 0.202, 1.625, 0.146) ( 0.00, 0.23, 0.00)
179: angle ( -1.147, 0.132, 0.122) ( -1.147, 0.132, 0.122) ( 0.06, 0.00, 0.00)
179: strbnd ( -0.299, -0.281, 0.005) ( -0.299, -0.281, 0.005) ( 0.00, 0.00, 0.00)
179: torsion ( 0.051, -0.056, 0.548) ( 0.051, -0.056, 0.549) ( 0.00, 0.00, 0.02)
179: oop ( -0.004, 0.004, -0.044) ( -0.004, 0.004, -0.036) ( 0.00, 0.00, 0.03)
179: vdw ( -0.104, -0.746, -0.073) ( -0.104, -0.746, -0.073) ( 0.00, 0.00, 0.00)
179: electro ( 0.156, -0.607, 0.072) ( 0.156, -0.607, 0.072) ( 0.00, 0.00, 0.00)
179: 45 ( -0.998, -0.419, -0.572) ( -0.996, -0.416, -0.587) ( 0.13, 0.13, 0.80)
179: bond ( -2.026, 1.473, 0.312) ( -2.024, 1.474, 0.312) ( 0.12, 0.09, 0.00)
179: angle ( -0.884, -1.211, -0.011) ( -0.883, -1.211, -0.011) ( 0.02, 0.04, 0.00)
179: strbnd ( 0.669, 0.039, -0.071) ( 0.669, 0.039, -0.071) ( 0.00, 0.00, 0.00)
179: torsion ( -0.083, 0.075, -0.891) ( -0.083, 0.075, -0.891) ( 0.00, 0.00, 0.03)
182: 1 ( -0.011, 0.008, -0.002) ( -0.007, 0.009, 0.001) ( 0.00, 0.00, 0.00)
182: bond (-15.066, 0.590, 13.579) (-15.064, 0.590, 13.581) ( 0.02, 0.02, 0.01)
182: angle ( 8.215, 21.265, -1.187) ( 8.215, 21.265, -1.186) ( 0.01, 0.00, 0.09)
182: strbnd ( 13.283, 1.537, -11.705) ( 13.283, 1.537, -11.705) ( 0.00, 0.01, 0.00)
182: torsion ( 0.469, -0.818, -0.491) ( 0.469, -0.818, -0.491) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw (-16.349, -14.076, -9.889) (-16.349, -14.076, -9.889) ( 0.00, 0.00, 0.00)
182: electro ( 9.439, -8.489, 9.691) ( 9.439, -8.489, 9.691) ( 0.00, 0.00, 0.00)
182: 2 ( 0.049, -0.041, -0.050) ( 0.056, -0.038, -0.044) ( 0.03, 0.01, 0.03)
182: bond ( -1.989, -5.973, 5.396) ( -1.982, -5.971, 5.401) ( 0.31, 0.05, 0.09)
182: angle ( 12.171, 18.575, -1.290) ( 12.172, 18.576, -1.289) ( 0.01, 0.01, 0.12)
182: strbnd ( -6.382, -16.381, 1.658) ( -6.383, -16.382, 1.658) ( 0.01, 0.00, 0.03)
182: torsion ( 1.307, -0.613, -0.923) ( 1.307, -0.613, -0.923) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( -4.101, 3.444, -3.337) ( -4.101, 3.444, -3.336) ( 0.00, 0.00, 0.00)
182: electro ( -0.957, 0.907, -1.554) ( -0.957, 0.907, -1.554) ( 0.00, 0.00, 0.00)
182: 3 ( -0.003, 0.017, 0.026) ( -0.002, 0.019, 0.030) ( 0.00, 0.00, 0.01)
182: bond ( 0.886, -2.327, -4.505) ( 0.886, -2.325, -4.501) ( 0.02, 0.05, 0.10)
182: angle ( -9.163, -7.934, 2.295) ( -9.162, -7.934, 2.295) ( 0.01, 0.00, 0.00)
182: strbnd ( 0.035, -1.201, -0.650) ( 0.035, -1.201, -0.650) ( 0.00, 0.01, 0.01)
182: torsion ( -1.075, 0.327, -0.381) ( -1.075, 0.327, -0.381) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( -2.954, 9.054, -3.466) ( -2.954, 9.054, -3.466) ( 0.00, 0.00, 0.00)
182: electro ( 12.267, 2.097, 6.733) ( 12.267, 2.097, 6.733) ( 0.00, 0.00, 0.00)
182: 4 ( -0.066, 0.014, 0.013) ( -0.060, 0.015, 0.014) ( 0.04, 0.00, 0.00)
182: bond ( -1.807, 0.231, 0.350) ( -1.802, 0.231, 0.350) ( 0.32, 0.00, 0.01)
182: angle ( -2.264, -11.394, -4.125) ( -2.264, -11.394, -4.124) ( 0.00, 0.01, 0.01)
182: strbnd ( -1.121, -0.534, 0.432) ( -1.121, -0.534, 0.432) ( 0.00, 0.00, 0.00)
182: torsion ( 0.219, 0.087, 1.070) ( 0.219, 0.087, 1.070) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( -5.300, 9.953, -11.232) ( -5.300, 9.953, -11.232) ( 0.00, 0.00, 0.00)
182: electro ( 10.207, 1.672, 13.519) ( 10.207, 1.672, 13.519) ( 0.00, 0.00, 0.00)
182: 5 ( 0.024, -0.012, 0.001) ( 0.031, -0.008, 0.006) ( 0.02, 0.00, 0.00)
182: bond ( -2.431, 13.799, -9.128) ( -2.426, 13.802, -9.124) ( 0.21, 0.02, 0.05)
182: angle (-13.514, -12.442, 3.433) (-13.512, -12.439, 3.435) ( 0.02, 0.02, 0.07)
182: strbnd ( 10.215, 7.073, 7.282) ( 10.214, 7.072, 7.280) ( 0.01, 0.02, 0.02)
182: torsion ( -0.178, -0.134, -0.164) ( -0.178, -0.134, -0.164) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( -3.406, 1.106, 0.053) ( -3.406, 1.106, 0.053) ( 0.00, 0.00, 0.00)
182: electro ( 9.338, -9.414, -1.474) ( 9.338, -9.414, -1.474) ( 0.00, 0.00, 0.00)
182: 6 ( -0.012, 0.002, 0.003) ( -0.008, 0.003, 0.004) ( 0.01, 0.00, 0.00)
182: bond ( 1.492, -0.032, 0.115) ( 1.496, -0.032, 0.116) ( 0.29, 0.00, 0.00)
182: angle ( 0.143, 3.198, -0.968) ( 0.143, 3.199, -0.968) ( 0.00, 0.02, 0.08)
182: strbnd ( 0.299, 1.855, -1.309) ( 0.299, 1.855, -1.309) ( 0.00, 0.00, 0.00)
181: 40 ( 0.267, 2.896, -2.083) ( 0.251, 2.749, -1.926) ( 0.44, 5.06, 7.51)
181: bond ( 1.250, -2.067, -1.848) ( 1.251, -2.065, -1.846) ( 0.07, 0.11, 0.10)
181: angle ( -6.227, -1.125, -2.962) ( -6.226, -1.124, -2.961) ( 0.01, 0.01, 0.00)
181: strbnd ( -0.245, -0.553, -0.380) ( -0.245, -0.553, -0.380) ( 0.00, 0.00, 0.00)
181: torsion ( 1.960, -0.598, 1.997) ( 1.960, -0.598, 1.997) ( 0.00, 0.01, 0.00)
181: oop ( 0.155, 1.094, -1.118) ( 0.137, 0.945, -0.964) ( 0.28, 13.62, 13.81)
181: vdw ( -0.907, 0.415, -2.870) ( -0.907, 0.416, -2.870) ( 0.01, 0.00, 0.00)
181: electro ( 4.281, 5.730, 5.098) ( 4.281, 5.730, 5.098) ( 0.00, 0.00, 0.00)
181: 41 ( 0.150, -0.326, -1.122) ( 0.156, -0.330, -1.156) ( 0.09, 0.11, 3.09)
181: bond ( 1.745, -1.007, 0.287) ( 1.748, -1.006, 0.287) ( 0.17, 0.10, 0.00)
181: angle ( 0.464, 0.801, -0.015) ( 0.464, 0.801, -0.015) ( 0.01, 0.05, 0.00)
181: strbnd ( 0.646, 0.353, -0.007) ( 0.646, 0.352, -0.007) ( 0.00, 0.00, 0.00)
181: torsion ( 0.413, -0.701, -4.980) ( 0.413, -0.701, -4.980) ( 0.00, 0.00, 0.01)
181: oop ( -0.012, 0.022, 0.147) ( -0.009, 0.017, 0.112) ( 0.00, 0.01, 0.51)
181: vdw ( -2.888, -0.070, 2.547) ( -2.888, -0.069, 2.547) ( 0.00, 0.00, 0.00)
181: electro ( -0.219, 0.276, 0.899) ( -0.219, 0.276, 0.899) ( 0.00, 0.00, 0.00)
181: 42 ( -0.022, 0.418, 1.179) ( -0.018, 0.419, 1.187) ( 0.01, 0.04, 0.61)
181: bond ( -1.375, 0.917, 0.310) ( -1.372, 0.918, 0.310) ( 0.19, 0.11, 0.00)
181: angle ( 3.321, 4.944, 0.058) ( 3.321, 4.944, 0.059) ( 0.01, 0.01, 0.00)
181: strbnd ( -1.480, 0.664, 0.304) ( -1.480, 0.664, 0.304) ( 0.00, 0.00, 0.00)
181: torsion ( -0.662, 0.518, -4.465) ( -0.662, 0.518, -4.465) ( 0.00, 0.00, 0.01)
181: oop ( -0.006, 0.005, -0.042) ( -0.005, 0.004, -0.035) ( 0.00, 0.00, 0.03)
181: vdw ( -0.590, -7.239, 3.112) ( -0.590, -7.239, 3.112) ( 0.00, 0.00, 0.00)
181: electro ( 0.772, 0.610, 1.902) ( 0.772, 0.610, 1.902) ( 0.00, 0.00, 0.00)
181: 43 ( -0.711, 0.449, 1.668) ( -0.708, 0.450, 1.671) ( 0.25, 0.04, 0.19)
181: bond ( 1.870, 0.804, -0.109) ( 1.873, 0.804, -0.109) ( 0.17, 0.05, 0.00)
181: angle ( -0.221, 0.524, 0.072) ( -0.221, 0.524, 0.072) ( 0.00, 0.03, 0.00)
181: strbnd ( -1.440, -0.145, 0.136) ( -1.440, -0.145, 0.136) ( 0.00, 0.00, 0.00)
181: torsion ( 0.118, -0.120, 1.139) ( 0.118, -0.120, 1.139) ( 0.00, 0.00, 0.03)
181: oop ( -0.002, 0.002, -0.018) ( -0.002, 0.002, -0.015) ( 0.00, 0.00, 0.00)
181: vdw ( -0.750, -0.350, 0.003) ( -0.750, -0.350, 0.003) ( 0.00, 0.00, 0.00)
181: electro ( -0.286, -0.265, 0.445) ( -0.286, -0.265, 0.445) ( 0.00, 0.00, 0.00)
181: 44 ( -1.146, 0.069, 0.778) ( -1.144, 0.072, 0.786) ( 0.13, 0.02, 0.61)
181: bond ( 0.202, 1.622, 0.146) ( 0.202, 1.625, 0.146) ( 0.00, 0.23, 0.00)
181: angle ( -1.147, 0.132, 0.122) ( -1.147, 0.132, 0.122) ( 0.06, 0.00, 0.00)
181: strbnd ( -0.299, -0.281, 0.005) ( -0.299, -0.281, 0.005) ( 0.00, 0.00, 0.00)
181: torsion ( 0.051, -0.056, 0.548) ( 0.051, -0.056, 0.549) ( 0.00, 0.00, 0.02)
181: oop ( -0.004, 0.004, -0.044) ( -0.004, 0.004, -0.036) ( 0.00, 0.00, 0.03)
181: vdw ( -0.104, -0.746, -0.073) ( -0.104, -0.746, -0.073) ( 0.00, 0.00, 0.00)
181: electro ( 0.156, -0.607, 0.072) ( 0.156, -0.607, 0.072) ( 0.00, 0.00, 0.00)
181: 45 ( -0.998, -0.419, -0.572) ( -0.996, -0.416, -0.587) ( 0.13, 0.13, 0.80)
181: bond ( -2.026, 1.473, 0.312) ( -2.024, 1.474, 0.312) ( 0.12, 0.09, 0.00)
181: angle ( -0.884, -1.211, -0.011) ( -0.883, -1.211, -0.011) ( 0.02, 0.04, 0.00)
181: strbnd ( 0.669, 0.039, -0.071) ( 0.669, 0.039, -0.071) ( 0.00, 0.00, 0.00)
181: torsion ( -0.083, 0.075, -0.891) ( -0.083, 0.075, -0.891) ( 0.00, 0.00, 0.03)
180: torsion ( -0.068, 0.501, 1.024) ( -0.068, 0.501, 1.024) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 0.080, -0.124, -0.022) ( 0.080, -0.124, -0.022) ( 0.00, 0.00, 0.00)
180: electro ( -1.958, -5.395, 1.163) ( -1.958, -5.395, 1.163) ( 0.00, 0.00, 0.00)
180: 7 ( -0.003, 0.001, -0.011) ( -0.002, 0.003, -0.008) ( 0.00, 0.00, 0.00)
180: bond ( 1.037, -1.995, -2.372) ( 1.037, -1.994, -2.370) ( 0.04, 0.08, 0.10)
180: angle ( 7.753, 4.193, -0.134) ( 7.753, 4.193, -0.134) ( 0.01, 0.01, 0.00)
180: strbnd ( -1.461, 4.844, 2.139) ( -1.461, 4.844, 2.139) ( 0.01, 0.00, 0.00)
180: torsion ( -0.878, -0.004, -0.381) ( -0.878, -0.004, -0.381) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( -4.671, -0.499, -3.122) ( -4.671, -0.499, -3.122) ( 0.00, 0.00, 0.00)
180: electro ( -1.784, -6.538, 3.859) ( -1.784, -6.538, 3.859) ( 0.00, 0.00, 0.00)
180: 8 ( -0.032, -0.009, -0.062) ( -0.026, -0.003, -0.056) ( 0.02, 0.01, 0.04)
180: bond ( 28.388, -6.583, 25.817) ( 28.392, -6.579, 25.822) ( 0.01, 0.07, 0.02)
180: angle ( 20.852, -42.145, 9.628) ( 20.855, -42.143, 9.631) ( 0.01, 0.01, 0.03)
180: strbnd (-22.777, 13.988, -5.015) (-22.779, 13.987, -5.016) ( 0.01, 0.01, 0.03)
180: torsion ( 0.321, 0.437, 0.397) ( 0.321, 0.437, 0.397) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( -4.001, -4.773, -0.834) ( -4.001, -4.773, -0.833) ( 0.00, 0.00, 0.01)
180: electro (-22.814, 39.068, -30.055) (-22.814, 39.068, -30.055) ( 0.00, 0.00, 0.00)
180: 9 ( -0.012, -0.016, 0.015) ( -0.010, -0.015, 0.019) ( 0.00, 0.00, 0.01)
180: bond ( 4.898, 2.108, -13.219) ( 4.899, 2.108, -13.215) ( 0.01, 0.00, 0.03)
180: angle (-15.468, 14.840, -3.366) (-15.467, 14.841, -3.366) ( 0.00, 0.01, 0.00)
180: strbnd ( 2.100, -0.558, 3.958) ( 2.100, -0.557, 3.957) ( 0.00, 0.00, 0.00)
180: torsion ( -0.237, 0.413, -0.022) ( -0.237, 0.413, -0.022) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 2.287, -9.907, -2.057) ( 2.287, -9.907, -2.057) ( 0.01, 0.00, 0.00)
180: electro ( 6.408, -6.914, 14.722) ( 6.408, -6.914, 14.722) ( 0.00, 0.00, 0.00)
180: 10 ( 0.005, 0.002, -0.008) ( 0.006, 0.006, -0.007) ( 0.00, 0.00, 0.00)
180: bond ( -0.622, 8.610, -1.046) ( -0.621, 8.614, -1.046) ( 0.00, 0.05, 0.01)
180: angle ( -2.836, -0.584, -3.128) ( -2.836, -0.584, -3.128) ( 0.03, 0.00, 0.03)
180: strbnd ( 3.566, -9.587, 2.403) ( 3.565, -9.587, 2.403) ( 0.00, 0.00, 0.00)
180: torsion ( 0.022, -0.015, -0.134) ( 0.022, -0.015, -0.134) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( -6.627, -4.176, -5.962) ( -6.626, -4.176, -5.962) ( 0.00, 0.00, 0.00)
180: electro ( 6.502, 5.754, 7.859) ( 6.502, 5.754, 7.859) ( 0.00, 0.00, 0.00)
180: 11 ( 0.002, 0.013, 0.066) ( 0.007, 0.019, 0.072) ( 0.00, 0.01, 0.04)
180: bond ( 1.773, 2.387, -5.000) ( 1.776, 2.390, -4.997) ( 0.16, 0.12, 0.06)
180: angle ( 0.727, 15.938, -2.297) ( 0.730, 15.941, -2.294) ( 0.20, 0.02, 0.12)
180: strbnd ( 3.999, 0.582, 7.350) ( 3.998, 0.581, 7.349) ( 0.02, 0.04, 0.01)
180: torsion ( 0.269, -0.168, -0.155) ( 0.269, -0.168, -0.155) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw (-12.090, -5.836, -10.984) (-12.090, -5.836, -10.983) ( 0.00, 0.00, 0.00)
180: electro ( 5.324, -12.890, 11.152) ( 5.324, -12.890, 11.152) ( 0.00, 0.00, 0.00)
180: 12 ( 0.053, 0.047, 0.012) ( 0.059, 0.054, 0.016) ( 0.03, 0.03, 0.00)
183: torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00)
183: electro ( -3.494, -1.009, 1.492) ( -3.494, -1.009, 1.492) ( 0.00, 0.00, 0.00)
183: 35 ( 0.612, -0.567, -0.708) ( 0.616, -0.568, -0.704) ( 0.25, 0.04, 0.32)
183: bond ( 2.204, -0.030, -0.236) ( 2.207, -0.030, -0.236) ( 0.17, 0.00, 0.00)
183: angle ( -0.031, -0.619, -0.215) ( -0.031, -0.619, -0.215) ( 0.00, 0.04, 0.00)
183: strbnd ( -0.630, -0.117, 0.028) ( -0.630, -0.117, 0.028) ( 0.00, 0.00, 0.00)
183: torsion ( -0.041, 0.142, -0.401) ( -0.041, 0.142, -0.401) ( 0.00, 0.00, 0.01)
183: oop ( -0.003, 0.009, -0.025) ( -0.002, 0.007, -0.021) ( 0.00, 0.00, 0.01)
183: vdw ( -0.755, 0.010, 0.078) ( -0.755, 0.010, 0.078) ( 0.00, 0.00, 0.00)
183: electro ( -0.132, 0.038, 0.062) ( -0.132, 0.038, 0.062) ( 0.00, 0.00, 0.00)
183: 36 ( -0.249, -1.029, 0.334) ( -0.247, -1.029, 0.343) ( 0.05, 0.03, 0.32)
183: bond ( 1.008, -1.858, -0.711) ( 1.009, -1.855, -0.710) ( 0.08, 0.14, 0.03)
183: angle ( -0.810, -0.409, -0.083) ( -0.810, -0.408, -0.083) ( 0.04, 0.01, 0.00)
183: strbnd ( -0.164, 0.654, 0.244) ( -0.164, 0.654, 0.244) ( 0.00, 0.00, 0.00)
183: torsion ( 0.047, -0.195, 0.576) ( 0.047, -0.195, 0.577) ( 0.00, 0.00, 0.02)
183: oop ( -0.004, 0.018, -0.054) ( -0.003, 0.015, -0.045) ( 0.00, 0.01, 0.05)
183: vdw ( -0.412, 0.629, 0.244) ( -0.412, 0.629, 0.244) ( 0.00, 0.00, 0.00)
183: electro ( 0.086, 0.132, 0.117) ( 0.086, 0.132, 0.117) ( 0.00, 0.00, 0.00)
183: 37 ( -1.459, 0.450, -0.189) ( -1.459, 0.459, -0.205) ( 0.02, 0.38, 0.31)
183: bond ( -1.065, -1.705, -0.491) ( -1.064, -1.702, -0.491) ( 0.09, 0.15, 0.01)
183: angle ( 2.772, -1.525, -0.719) ( 2.772, -1.525, -0.719) ( 0.02, 0.01, 0.00)
183: strbnd ( 0.823, 1.075, 0.277) ( 0.823, 1.075, 0.277) ( 0.00, 0.00, 0.00)
183: torsion ( 0.096, -0.361, 1.046) ( 0.096, -0.361, 1.046) ( 0.00, 0.00, 0.03)
183: oop ( 0.009, -0.035, 0.104) ( 0.007, -0.030, 0.087) ( 0.00, 0.02, 0.17)
183: vdw ( -4.611, 3.272, -0.769) ( -4.611, 3.272, -0.769) ( 0.00, 0.00, 0.00)
183: electro ( 0.518, -0.270, 0.365) ( 0.518, -0.270, 0.365) ( 0.00, 0.00, 0.00)
183: 38 ( 0.697, -0.095, -1.643) ( 0.702, -0.112, -1.585) ( 0.38, 0.16, 3.53)
183: bond ( -0.610, 1.154, 0.431) ( -0.609, 1.156, 0.432) ( 0.05, 0.23, 0.02)
183: angle ( 2.171, 1.091, 0.140) ( 2.172, 1.091, 0.140) ( 0.03, 0.01, 0.00)
183: strbnd ( 0.292, -0.874, -0.249) ( 0.292, -0.874, -0.249) ( 0.00, 0.00, 0.00)
183: torsion ( -0.070, 0.364, -1.074) ( -0.070, 0.364, -1.074) ( 0.00, 0.00, 0.03)
183: oop ( -0.025, 0.116, -0.346) ( -0.021, 0.097, -0.289) ( 0.01, 0.22, 1.99)
183: vdw ( -0.968, -2.087, -0.646) ( -0.967, -2.087, -0.646) ( 0.00, 0.00, 0.00)
183: electro ( -0.094, 0.142, 0.101) ( -0.094, 0.142, 0.101) ( 0.00, 0.00, 0.00)
183: 39 ( 0.579, 0.285, -1.567) ( 0.582, 0.284, -1.555) ( 0.17, 0.03, 0.77)
183: bond ( 1.161, 1.766, 0.453) ( 1.162, 1.769, 0.453) ( 0.09, 0.14, 0.01)
183: angle ( 0.496, -0.284, -0.165) ( 0.497, -0.284, -0.165) ( 0.02, 0.00, 0.00)
183: strbnd ( -0.428, -0.962, -0.256) ( -0.428, -0.962, -0.256) ( 0.00, 0.00, 0.00)
183: torsion ( -0.154, 0.452, -1.372) ( -0.154, 0.452, -1.372) ( 0.00, 0.00, 0.02)
183: oop ( -0.008, 0.023, -0.071) ( -0.007, 0.019, -0.059) ( 0.00, 0.01, 0.08)
183: vdw ( -0.423, -0.628, -0.165) ( -0.423, -0.628, -0.165) ( 0.00, 0.00, 0.00)
183: electro ( -0.066, -0.083, 0.009) ( -0.066, -0.083, 0.009) ( 0.00, 0.00, 0.00)
179: oop ( 0.008, -0.007, 0.085) ( 0.007, -0.006, 0.071) ( 0.00, 0.00, 0.12)
179: vdw ( 0.563, -0.681, -0.091) ( 0.563, -0.681, -0.091) ( 0.00, 0.00, 0.00)
179: electro ( 0.755, -0.106, 0.094) ( 0.755, -0.106, 0.094) ( 0.00, 0.00, 0.00)
179: 46 ( -0.462, -0.436, -1.022) ( -0.460, -0.433, -1.035) ( 0.08, 0.10, 1.34)
179: bond ( -1.548, -0.548, 0.144) ( -1.545, -0.547, 0.145) ( 0.21, 0.02, 0.00)
179: angle ( -2.690, 7.839, 0.924) ( -2.690, 7.840, 0.924) ( 0.00, 0.01, 0.00)
179: strbnd ( 2.263, 1.431, -0.188) ( 2.263, 1.431, -0.188) ( 0.00, 0.00, 0.00)
179: torsion ( -0.041, 0.010, -0.399) ( -0.041, 0.010, -0.398) ( 0.00, 0.00, 0.01)
179: oop ( 0.011, -0.007, 0.092) ( 0.009, -0.006, 0.078) ( 0.00, 0.00, 0.13)
179: vdw ( 2.373, -10.506, -1.864) ( 2.373, -10.506, -1.864) ( 0.00, 0.00, 0.00)
179: electro ( -0.829, 1.345, 0.268) ( -0.829, 1.345, 0.268) ( 0.00, 0.00, 0.00)
179: 47 ( -0.364, 0.001, 0.224) ( -0.363, 0.002, 0.227) ( 0.04, 0.00, 0.06)
179: bond ( 2.065, 0.651, 4.277) ( 2.066, 0.651, 4.280) ( 0.03, 0.01, 0.06)
179: angle ( -1.189, 0.877, 0.440) ( -1.189, 0.878, 0.440) ( 0.04, 0.06, 0.01)
179: strbnd ( -1.004, -2.559, -2.464) ( -1.004, -2.559, -2.464) ( 0.00, 0.00, 0.00)
179: torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02)
179: bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00)
179: angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04)
179: strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00)
179: torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00)
179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14)
179: bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22)
179: angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00)
179: strbnd ( 0.611, -0.262, -0.310) ( 0.611, -0.262, -0.310) ( 0.00, 0.00, 0.00)
179: torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00)
179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07)
179: bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01)
179: angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04)
179: strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00)
179: torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10)
179: bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15)
182: torsion ( -0.068, 0.501, 1.024) ( -0.068, 0.501, 1.024) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( 0.080, -0.124, -0.022) ( 0.080, -0.124, -0.022) ( 0.00, 0.00, 0.00)
182: electro ( -1.958, -5.395, 1.163) ( -1.958, -5.395, 1.163) ( 0.00, 0.00, 0.00)
182: 7 ( -0.003, 0.001, -0.011) ( -0.002, 0.003, -0.008) ( 0.00, 0.00, 0.00)
182: bond ( 1.037, -1.995, -2.372) ( 1.037, -1.994, -2.370) ( 0.04, 0.08, 0.10)
182: angle ( 7.753, 4.193, -0.134) ( 7.753, 4.193, -0.134) ( 0.01, 0.01, 0.00)
182: strbnd ( -1.461, 4.844, 2.139) ( -1.461, 4.844, 2.139) ( 0.01, 0.00, 0.00)
182: torsion ( -0.878, -0.004, -0.381) ( -0.878, -0.004, -0.381) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( -4.671, -0.499, -3.122) ( -4.671, -0.499, -3.122) ( 0.00, 0.00, 0.00)
182: electro ( -1.784, -6.538, 3.859) ( -1.784, -6.538, 3.859) ( 0.00, 0.00, 0.00)
182: 8 ( -0.032, -0.009, -0.062) ( -0.026, -0.003, -0.056) ( 0.02, 0.01, 0.04)
182: bond ( 28.388, -6.583, 25.817) ( 28.392, -6.579, 25.822) ( 0.01, 0.07, 0.02)
182: angle ( 20.852, -42.145, 9.628) ( 20.855, -42.143, 9.631) ( 0.01, 0.01, 0.03)
182: strbnd (-22.777, 13.988, -5.015) (-22.779, 13.987, -5.016) ( 0.01, 0.01, 0.03)
182: torsion ( 0.321, 0.437, 0.397) ( 0.321, 0.437, 0.397) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( -4.001, -4.773, -0.834) ( -4.001, -4.773, -0.833) ( 0.00, 0.00, 0.01)
182: electro (-22.814, 39.068, -30.055) (-22.814, 39.068, -30.055) ( 0.00, 0.00, 0.00)
182: 9 ( -0.012, -0.016, 0.015) ( -0.010, -0.015, 0.019) ( 0.00, 0.00, 0.01)
182: bond ( 4.898, 2.108, -13.219) ( 4.899, 2.108, -13.215) ( 0.01, 0.00, 0.03)
182: angle (-15.468, 14.840, -3.366) (-15.467, 14.841, -3.366) ( 0.00, 0.01, 0.00)
182: strbnd ( 2.100, -0.558, 3.958) ( 2.100, -0.557, 3.957) ( 0.00, 0.00, 0.00)
182: torsion ( -0.237, 0.413, -0.022) ( -0.237, 0.413, -0.022) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( 2.287, -9.907, -2.057) ( 2.287, -9.907, -2.057) ( 0.01, 0.00, 0.00)
182: electro ( 6.408, -6.914, 14.722) ( 6.408, -6.914, 14.722) ( 0.00, 0.00, 0.00)
182: 10 ( 0.005, 0.002, -0.008) ( 0.006, 0.006, -0.007) ( 0.00, 0.00, 0.00)
182: bond ( -0.622, 8.610, -1.046) ( -0.621, 8.614, -1.046) ( 0.00, 0.05, 0.01)
182: angle ( -2.836, -0.584, -3.128) ( -2.836, -0.584, -3.128) ( 0.03, 0.00, 0.03)
182: strbnd ( 3.566, -9.587, 2.403) ( 3.565, -9.587, 2.403) ( 0.00, 0.00, 0.00)
182: torsion ( 0.022, -0.015, -0.134) ( 0.022, -0.015, -0.134) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( -6.627, -4.176, -5.962) ( -6.626, -4.176, -5.962) ( 0.00, 0.00, 0.00)
182: electro ( 6.502, 5.754, 7.859) ( 6.502, 5.754, 7.859) ( 0.00, 0.00, 0.00)
182: 11 ( 0.002, 0.013, 0.066) ( 0.007, 0.019, 0.072) ( 0.00, 0.01, 0.04)
182: bond ( 1.773, 2.387, -5.000) ( 1.776, 2.390, -4.997) ( 0.16, 0.12, 0.06)
182: angle ( 0.727, 15.938, -2.297) ( 0.730, 15.941, -2.294) ( 0.20, 0.02, 0.12)
182: strbnd ( 3.999, 0.582, 7.350) ( 3.998, 0.581, 7.349) ( 0.02, 0.04, 0.01)
182: torsion ( 0.269, -0.168, -0.155) ( 0.269, -0.168, -0.155) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw (-12.090, -5.836, -10.984) (-12.090, -5.836, -10.983) ( 0.00, 0.00, 0.00)
182: electro ( 5.324, -12.890, 11.152) ( 5.324, -12.890, 11.152) ( 0.00, 0.00, 0.00)
182: 12 ( 0.053, 0.047, 0.012) ( 0.059, 0.054, 0.016) ( 0.03, 0.03, 0.00)
181: oop ( 0.008, -0.007, 0.085) ( 0.007, -0.006, 0.071) ( 0.00, 0.00, 0.12)
181: vdw ( 0.563, -0.681, -0.091) ( 0.563, -0.681, -0.091) ( 0.00, 0.00, 0.00)
181: electro ( 0.755, -0.106, 0.094) ( 0.755, -0.106, 0.094) ( 0.00, 0.00, 0.00)
181: 46 ( -0.462, -0.436, -1.022) ( -0.460, -0.433, -1.035) ( 0.08, 0.10, 1.34)
181: bond ( -1.548, -0.548, 0.144) ( -1.545, -0.547, 0.145) ( 0.21, 0.02, 0.00)
181: angle ( -2.690, 7.839, 0.924) ( -2.690, 7.840, 0.924) ( 0.00, 0.01, 0.00)
181: strbnd ( 2.263, 1.431, -0.188) ( 2.263, 1.431, -0.188) ( 0.00, 0.00, 0.00)
181: torsion ( -0.041, 0.010, -0.399) ( -0.041, 0.010, -0.398) ( 0.00, 0.00, 0.01)
181: oop ( 0.011, -0.007, 0.092) ( 0.009, -0.006, 0.078) ( 0.00, 0.00, 0.13)
181: vdw ( 2.373, -10.506, -1.864) ( 2.373, -10.506, -1.864) ( 0.00, 0.00, 0.00)
181: electro ( -0.829, 1.345, 0.268) ( -0.829, 1.345, 0.268) ( 0.00, 0.00, 0.00)
181: 47 ( -0.364, 0.001, 0.224) ( -0.363, 0.002, 0.227) ( 0.04, 0.00, 0.06)
181: bond ( 2.065, 0.651, 4.277) ( 2.066, 0.651, 4.280) ( 0.03, 0.01, 0.06)
181: angle ( -1.189, 0.877, 0.440) ( -1.189, 0.878, 0.440) ( 0.04, 0.06, 0.01)
181: strbnd ( -1.004, -2.559, -2.464) ( -1.004, -2.559, -2.464) ( 0.00, 0.00, 0.00)
181: torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02)
181: bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00)
181: angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04)
181: strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00)
181: torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00)
181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14)
181: bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22)
181: angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00)
181: strbnd ( 0.611, -0.262, -0.310) ( 0.611, -0.262, -0.310) ( 0.00, 0.00, 0.00)
181: torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00)
181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07)
181: bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01)
181: angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04)
181: strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00)
181: torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10)
181: bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15)
180: bond ( 12.471, 8.264, -8.201) ( 12.475, 8.269, -8.198) ( 0.03, 0.05, 0.04)
180: angle ( -4.431, -3.492, 12.184) ( -4.428, -3.490, 12.186) ( 0.05, 0.06, 0.02)
180: strbnd ( -0.524, -0.135, -1.592) ( -0.525, -0.135, -1.593) ( 0.04, 0.01, 0.09)
180: torsion ( 0.324, 0.205, -0.795) ( 0.324, 0.205, -0.795) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( -2.153, -5.825, 12.012) ( -2.153, -5.825, 12.012) ( 0.01, 0.00, 0.00)
180: electro ( -5.634, 1.031, -13.597) ( -5.634, 1.031, -13.597) ( 0.00, 0.00, 0.00)
180: 13 ( -0.033, 0.044, -0.066) ( -0.028, 0.050, -0.060) ( 0.02, 0.02, 0.04)
180: bond ( -1.022, 2.769, -11.636) ( -1.018, 2.773, -11.632) ( 0.38, 0.15, 0.04)
180: angle ( 2.667, -0.692, 3.803) ( 2.669, -0.690, 3.805) ( 0.08, 0.14, 0.05)
180: strbnd ( -0.724, -0.340, -1.109) ( -0.725, -0.341, -1.109) ( 0.06, 0.02, 0.06)
180: torsion ( 0.405, 1.098, -1.920) ( 0.405, 1.098, -1.920) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( -1.359, -2.790, 10.796) ( -1.359, -2.790, 10.796) ( 0.00, 0.00, 0.00)
180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 14 ( 0.007, -0.025, 0.013) ( 0.013, -0.021, 0.019) ( 0.00, 0.01, 0.01)
180: bond ( 11.175, -20.171, 13.213) ( 11.179, -20.168, 13.217) ( 0.04, 0.02, 0.03)
180: angle ( 2.571, 9.759, 3.518) ( 2.573, 9.761, 3.520) ( 0.08, 0.02, 0.06)
180: strbnd ( -2.280, 2.701, -3.055) ( -2.280, 2.700, -3.056) ( 0.02, 0.05, 0.02)
180: torsion ( -0.110, -0.615, 0.673) ( -0.110, -0.615, 0.673) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 0.374, 10.869, -0.069) ( 0.374, 10.869, -0.069) ( 0.01, 0.00, 0.00)
180: electro (-11.723, -2.568, -14.267) (-11.723, -2.568, -14.267) ( 0.00, 0.00, 0.00)
180: 15 ( 0.013, -0.037, -0.024) ( 0.019, -0.032, -0.019) ( 0.01, 0.02, 0.01)
180: bond ( -3.351, -12.352, -4.364) ( -3.347, -12.347, -4.360) ( 0.12, 0.03, 0.09)
180: angle ( 1.262, 4.111, 2.963) ( 1.264, 4.113, 2.965) ( 0.16, 0.05, 0.07)
180: strbnd ( 0.414, -1.051, 0.669) ( 0.413, -1.052, 0.669) ( 0.03, 0.07, 0.04)
180: torsion ( 0.521, -2.349, -0.078) ( 0.521, -2.349, -0.078) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 1.168, 11.604, 0.785) ( 1.168, 11.604, 0.785) ( 0.00, 0.00, 0.00)
180: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 16 ( -0.001, 0.047, -0.037) ( 0.003, 0.054, -0.031) ( 0.00, 0.03, 0.02)
180: bond (-10.254, 10.924, 12.441) (-10.251, 10.929, 12.446) ( 0.03, 0.04, 0.03)
180: angle ( 11.832, -5.832, 1.537) ( 11.834, -5.830, 1.540) ( 0.02, 0.04, 0.14)
180: strbnd ( 3.079, -1.593, -1.792) ( 3.078, -1.593, -1.793) ( 0.04, 0.03, 0.03)
180: torsion ( -0.671, 0.413, 0.394) ( -0.671, 0.413, 0.394) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 10.629, -5.544, -4.869) ( 10.629, -5.544, -4.869) ( 0.00, 0.00, 0.00)
180: electro (-14.616, 1.679, -7.750) (-14.616, 1.679, -7.750) ( 0.00, 0.00, 0.00)
180: 17 ( 0.044, -0.013, -0.069) ( 0.050, -0.007, -0.064) ( 0.02, 0.01, 0.04)
180: bond (-11.600, 1.517, 0.561) (-11.596, 1.521, 0.565) ( 0.04, 0.28, 0.22)
180: angle ( 4.361, 1.078, 1.006) ( 4.363, 1.080, 1.008) ( 0.05, 0.19, 0.21)
180: strbnd ( -1.688, -0.141, -0.612) ( -1.689, -0.142, -0.613) ( 0.04, 0.01, 0.05)
180: torsion ( -1.913, 0.730, 0.873) ( -1.913, 0.730, 0.873) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01)
179: strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00)
179: torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00)
179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01)
179: bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03)
179: angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03)
179: strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00)
179: torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12)
179: bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14)
179: angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01)
179: strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00)
179: torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00)
179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06)
179: bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28)
179: angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00)
179: strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00)
179: torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06)
179: bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01)
179: angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01)
179: strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00)
179: torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00)
179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06)
179: bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08)
179: angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01)
179: strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00)
179: torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00)
183: 40 ( -3.312, -3.973, -3.279) ( -3.286, -3.772, -3.483) ( 0.77, 5.06, 6.22)
183: bond ( 1.250, -2.067, -1.848) ( 1.251, -2.065, -1.846) ( 0.07, 0.11, 0.10)
183: angle ( -6.227, -1.125, -2.962) ( -6.226, -1.124, -2.961) ( 0.01, 0.01, 0.00)
183: strbnd ( -0.245, -0.553, -0.380) ( -0.245, -0.553, -0.380) ( 0.00, 0.00, 0.00)
183: torsion ( 1.954, -0.617, 2.015) ( 1.954, -0.617, 2.015) ( 0.00, 0.01, 0.00)
183: oop ( -0.207, -1.458, 1.491) ( -0.183, -1.260, 1.285) ( 0.50, 13.62, 13.81)
183: vdw ( -0.907, 0.415, -2.870) ( -0.907, 0.416, -2.870) ( 0.01, 0.00, 0.00)
183: electro ( 1.070, 1.432, 1.274) ( 1.070, 1.432, 1.274) ( 0.00, 0.00, 0.00)
183: 41 ( 0.314, -0.534, -1.796) ( 0.320, -0.537, -1.831) ( 0.19, 0.17, 1.93)
183: bond ( 1.745, -1.007, 0.287) ( 1.748, -1.006, 0.287) ( 0.17, 0.10, 0.00)
183: angle ( 0.464, 0.801, -0.015) ( 0.464, 0.801, -0.015) ( 0.01, 0.05, 0.00)
183: strbnd ( 0.646, 0.353, -0.007) ( 0.646, 0.352, -0.007) ( 0.00, 0.00, 0.00)
183: torsion ( 0.413, -0.701, -4.980) ( 0.413, -0.701, -4.980) ( 0.00, 0.00, 0.01)
183: oop ( -0.012, 0.022, 0.147) ( -0.009, 0.017, 0.112) ( 0.00, 0.01, 0.51)
183: vdw ( -2.888, -0.070, 2.547) ( -2.888, -0.069, 2.547) ( 0.00, 0.00, 0.00)
183: electro ( -0.055, 0.069, 0.225) ( -0.055, 0.069, 0.225) ( 0.00, 0.00, 0.00)
183: 42 ( -0.601, -0.039, -0.247) ( -0.597, -0.038, -0.240) ( 0.23, 0.00, 0.18)
183: bond ( -1.375, 0.917, 0.310) ( -1.372, 0.918, 0.310) ( 0.19, 0.11, 0.00)
183: angle ( 3.321, 4.944, 0.058) ( 3.321, 4.944, 0.059) ( 0.01, 0.01, 0.00)
183: strbnd ( -1.480, 0.664, 0.304) ( -1.480, 0.664, 0.304) ( 0.00, 0.00, 0.00)
183: torsion ( -0.662, 0.518, -4.465) ( -0.662, 0.518, -4.465) ( 0.00, 0.00, 0.01)
183: oop ( -0.006, 0.005, -0.042) ( -0.005, 0.004, -0.035) ( 0.00, 0.00, 0.03)
183: vdw ( -0.590, -7.239, 3.112) ( -0.590, -7.239, 3.112) ( 0.00, 0.00, 0.00)
183: electro ( 0.193, 0.152, 0.475) ( 0.193, 0.152, 0.475) ( 0.00, 0.00, 0.00)
183: 43 ( -0.497, 0.648, 1.335) ( -0.493, 0.649, 1.338) ( 0.18, 0.06, 0.24)
183: bond ( 1.870, 0.804, -0.109) ( 1.873, 0.804, -0.109) ( 0.17, 0.05, 0.00)
183: angle ( -0.221, 0.524, 0.072) ( -0.221, 0.524, 0.072) ( 0.00, 0.03, 0.00)
183: strbnd ( -1.440, -0.145, 0.136) ( -1.440, -0.145, 0.136) ( 0.00, 0.00, 0.00)
183: torsion ( 0.118, -0.120, 1.139) ( 0.118, -0.120, 1.139) ( 0.00, 0.00, 0.03)
183: oop ( -0.002, 0.002, -0.018) ( -0.002, 0.002, -0.015) ( 0.00, 0.00, 0.00)
183: vdw ( -0.750, -0.350, 0.003) ( -0.750, -0.350, 0.003) ( 0.00, 0.00, 0.00)
183: electro ( -0.071, -0.066, 0.111) ( -0.071, -0.066, 0.111) ( 0.00, 0.00, 0.00)
183: 44 ( -1.262, 0.524, 0.724) ( -1.261, 0.527, 0.732) ( 0.12, 0.15, 0.57)
183: bond ( 0.202, 1.622, 0.146) ( 0.202, 1.625, 0.146) ( 0.00, 0.23, 0.00)
183: angle ( -1.147, 0.132, 0.122) ( -1.147, 0.132, 0.122) ( 0.06, 0.00, 0.00)
183: strbnd ( -0.299, -0.281, 0.005) ( -0.299, -0.281, 0.005) ( 0.00, 0.00, 0.00)
183: torsion ( 0.051, -0.056, 0.548) ( 0.051, -0.056, 0.549) ( 0.00, 0.00, 0.02)
183: oop ( -0.004, 0.004, -0.044) ( -0.004, 0.004, -0.036) ( 0.00, 0.00, 0.03)
183: vdw ( -0.104, -0.746, -0.073) ( -0.104, -0.746, -0.073) ( 0.00, 0.00, 0.00)
183: electro ( 0.039, -0.152, 0.018) ( 0.039, -0.152, 0.018) ( 0.00, 0.00, 0.00)
183: 45 ( -1.564, -0.339, -0.643) ( -1.563, -0.337, -0.657) ( 0.08, 0.10, 0.90)
183: bond ( -2.026, 1.473, 0.312) ( -2.024, 1.474, 0.312) ( 0.12, 0.09, 0.00)
183: angle ( -0.884, -1.211, -0.011) ( -0.883, -1.211, -0.011) ( 0.02, 0.04, 0.00)
183: strbnd ( 0.669, 0.039, -0.071) ( 0.669, 0.039, -0.071) ( 0.00, 0.00, 0.00)
183: torsion ( -0.083, 0.075, -0.891) ( -0.083, 0.075, -0.891) ( 0.00, 0.00, 0.03)
182: bond ( 12.471, 8.264, -8.201) ( 12.475, 8.269, -8.198) ( 0.03, 0.05, 0.04)
182: angle ( -4.431, -3.492, 12.184) ( -4.428, -3.490, 12.186) ( 0.05, 0.06, 0.02)
182: strbnd ( -0.524, -0.135, -1.592) ( -0.525, -0.135, -1.593) ( 0.04, 0.01, 0.09)
182: torsion ( 0.324, 0.205, -0.795) ( 0.324, 0.205, -0.795) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( -2.153, -5.825, 12.012) ( -2.153, -5.825, 12.012) ( 0.01, 0.00, 0.00)
182: electro ( -5.634, 1.031, -13.597) ( -5.634, 1.031, -13.597) ( 0.00, 0.00, 0.00)
182: 13 ( -0.033, 0.044, -0.066) ( -0.028, 0.050, -0.060) ( 0.02, 0.02, 0.04)
182: bond ( -1.022, 2.769, -11.636) ( -1.018, 2.773, -11.632) ( 0.38, 0.15, 0.04)
182: angle ( 2.667, -0.692, 3.803) ( 2.669, -0.690, 3.805) ( 0.08, 0.14, 0.05)
182: strbnd ( -0.724, -0.340, -1.109) ( -0.725, -0.341, -1.109) ( 0.06, 0.02, 0.06)
182: torsion ( 0.405, 1.098, -1.920) ( 0.405, 1.098, -1.920) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( -1.359, -2.790, 10.796) ( -1.359, -2.790, 10.796) ( 0.00, 0.00, 0.00)
182: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 14 ( 0.007, -0.025, 0.013) ( 0.013, -0.021, 0.019) ( 0.00, 0.01, 0.01)
182: bond ( 11.175, -20.171, 13.213) ( 11.179, -20.168, 13.217) ( 0.04, 0.02, 0.03)
182: angle ( 2.571, 9.759, 3.518) ( 2.573, 9.761, 3.520) ( 0.08, 0.02, 0.06)
182: strbnd ( -2.280, 2.701, -3.055) ( -2.280, 2.700, -3.056) ( 0.02, 0.05, 0.02)
182: torsion ( -0.110, -0.615, 0.673) ( -0.110, -0.615, 0.673) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( 0.374, 10.869, -0.069) ( 0.374, 10.869, -0.069) ( 0.01, 0.00, 0.00)
182: electro (-11.723, -2.568, -14.267) (-11.723, -2.568, -14.267) ( 0.00, 0.00, 0.00)
182: 15 ( 0.013, -0.037, -0.024) ( 0.019, -0.032, -0.019) ( 0.01, 0.02, 0.01)
182: bond ( -3.351, -12.352, -4.364) ( -3.347, -12.347, -4.360) ( 0.12, 0.03, 0.09)
182: angle ( 1.262, 4.111, 2.963) ( 1.264, 4.113, 2.965) ( 0.16, 0.05, 0.07)
182: strbnd ( 0.414, -1.051, 0.669) ( 0.413, -1.052, 0.669) ( 0.03, 0.07, 0.04)
182: torsion ( 0.521, -2.349, -0.078) ( 0.521, -2.349, -0.078) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( 1.168, 11.604, 0.785) ( 1.168, 11.604, 0.785) ( 0.00, 0.00, 0.00)
182: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 16 ( -0.001, 0.047, -0.037) ( 0.003, 0.054, -0.031) ( 0.00, 0.03, 0.02)
182: bond (-10.254, 10.924, 12.441) (-10.251, 10.929, 12.446) ( 0.03, 0.04, 0.03)
182: angle ( 11.832, -5.832, 1.537) ( 11.834, -5.830, 1.540) ( 0.02, 0.04, 0.14)
182: strbnd ( 3.079, -1.593, -1.792) ( 3.078, -1.593, -1.793) ( 0.04, 0.03, 0.03)
182: torsion ( -0.671, 0.413, 0.394) ( -0.671, 0.413, 0.394) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( 10.629, -5.544, -4.869) ( 10.629, -5.544, -4.869) ( 0.00, 0.00, 0.00)
182: electro (-14.616, 1.679, -7.750) (-14.616, 1.679, -7.750) ( 0.00, 0.00, 0.00)
182: 17 ( 0.044, -0.013, -0.069) ( 0.050, -0.007, -0.064) ( 0.02, 0.01, 0.04)
182: bond (-11.600, 1.517, 0.561) (-11.596, 1.521, 0.565) ( 0.04, 0.28, 0.22)
182: angle ( 4.361, 1.078, 1.006) ( 4.363, 1.080, 1.008) ( 0.05, 0.19, 0.21)
182: strbnd ( -1.688, -0.141, -0.612) ( -1.689, -0.142, -0.613) ( 0.04, 0.01, 0.05)
182: torsion ( -1.913, 0.730, 0.873) ( -1.913, 0.730, 0.873) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01)
181: strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00)
181: torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00)
181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01)
181: bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03)
181: angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03)
181: strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00)
181: torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00)
181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12)
181: bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14)
181: angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01)
181: strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00)
181: torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06)
181: bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28)
181: angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00)
181: strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00)
181: torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06)
181: bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01)
181: angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01)
181: strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00)
181: torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06)
181: bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08)
181: angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01)
181: strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00)
181: torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00)
180: vdw ( 10.884, -3.197, -1.897) ( 10.884, -3.196, -1.897) ( 0.00, 0.00, 0.00)
180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 18 ( -0.052, 0.010, 0.016) ( -0.046, 0.015, 0.022) ( 0.03, 0.01, 0.01)
180: bond ( -8.989, -3.786, -7.821) ( -8.985, -3.782, -7.817) ( 0.04, 0.10, 0.05)
180: angle ( -7.201, -4.293, -6.623) ( -7.199, -4.291, -6.620) ( 0.03, 0.05, 0.03)
180: strbnd ( 0.874, 0.570, 0.666) ( 0.873, 0.569, 0.665) ( 0.06, 0.05, 0.05)
180: torsion ( 3.308, 1.707, 2.879) ( 3.308, 1.708, 2.879) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 11.956, 5.812, 10.915) ( 11.956, 5.812, 10.915) ( 0.00, 0.00, 0.00)
180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 19 ( -0.010, -0.054, -0.000) ( -0.010, -0.051, 0.000) ( 0.00, 0.02, 0.00)
180: bond ( 0.153, 1.775, -0.001) ( 0.153, 1.779, -0.001) ( 0.00, 0.19, 0.00)
180: angle ( 0.670, -0.060, -4.842) ( 0.670, -0.060, -4.841) ( 0.03, 0.00, 0.01)
180: strbnd ( 0.815, 0.040, -1.119) ( 0.815, 0.040, -1.119) ( 0.00, 0.00, 0.00)
180: torsion ( -0.405, 0.035, 0.864) ( -0.405, 0.035, 0.864) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( -1.243, -1.845, 5.098) ( -1.243, -1.845, 5.098) ( 0.00, 0.00, 0.00)
180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 20 ( -0.030, 0.008, -0.000) ( -0.027, 0.009, 0.001) ( 0.01, 0.00, 0.00)
180: bond ( 1.090, -0.510, -0.354) ( 1.093, -0.510, -0.354) ( 0.24, 0.03, 0.01)
180: angle ( -1.149, 1.385, -5.542) ( -1.148, 1.385, -5.542) ( 0.01, 0.03, 0.01)
180: strbnd ( 0.136, 1.058, -0.892) ( 0.136, 1.058, -0.892) ( 0.00, 0.00, 0.00)
180: torsion ( -0.156, -0.327, -0.012) ( -0.156, -0.327, -0.012) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 0.048, -1.599, 6.800) ( 0.048, -1.599, 6.800) ( 0.00, 0.00, 0.00)
180: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 21 ( 0.026, -0.047, 0.017) ( 0.027, -0.045, 0.018) ( 0.00, 0.01, 0.00)
180: bond ( -1.201, 2.098, -1.005) ( -1.200, 2.100, -1.004) ( 0.06, 0.10, 0.05)
180: angle ( 1.262, -0.296, -2.127) ( 1.262, -0.296, -2.126) ( 0.04, 0.01, 0.02)
180: strbnd ( 0.580, -0.948, -0.176) ( 0.580, -0.948, -0.176) ( 0.00, 0.00, 0.00)
180: torsion ( -0.425, -0.185, 0.120) ( -0.425, -0.185, 0.120) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( -0.190, -0.716, 3.204) ( -0.190, -0.716, 3.204) ( 0.00, 0.00, 0.00)
180: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 22 ( -0.010, 0.005, 0.009) ( -0.009, 0.007, 0.011) ( 0.00, 0.00, 0.00)
180: bond ( 1.021, -1.244, -1.972) ( 1.022, -1.244, -1.970) ( 0.05, 0.07, 0.10)
180: angle ( 0.097, 2.258, -1.376) ( 0.097, 2.259, -1.375) ( 0.00, 0.02, 0.01)
180: strbnd ( -0.623, 0.860, 0.374) ( -0.623, 0.860, 0.374) ( 0.00, 0.00, 0.00)
180: torsion ( -0.785, -0.995, 0.221) ( -0.785, -0.995, 0.221) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 0.280, -0.873, 2.761) ( 0.280, -0.873, 2.761) ( 0.00, 0.00, 0.00)
180: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 23 ( -0.000, -0.002, -0.005) ( 0.003, -0.001, -0.004) ( 0.00, 0.00, 0.00)
180: bond ( -2.170, 0.852, 0.493) ( -2.167, 0.853, 0.494) ( 0.13, 0.04, 0.01)
179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06)
179: bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08)
179: angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02)
179: strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00)
179: torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02)
179: bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11)
179: angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02)
179: strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00)
179: torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11)
179: bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07)
179: angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00)
179: strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00)
179: torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13)
179: bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08)
179: angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01)
179: strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00)
179: torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00)
179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00)
179: bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02)
179: angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04)
179: strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00)
179: torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00)
179: bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05)
179: angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02)
183: oop ( 0.008, -0.007, 0.085) ( 0.007, -0.006, 0.071) ( 0.00, 0.00, 0.12)
183: vdw ( 0.563, -0.681, -0.091) ( 0.563, -0.681, -0.091) ( 0.00, 0.00, 0.00)
183: electro ( 0.189, -0.027, 0.024) ( 0.189, -0.027, 0.024) ( 0.00, 0.00, 0.00)
183: 46 ( 0.161, -1.444, -1.223) ( 0.162, -1.442, -1.237) ( 0.03, 0.16, 1.12)
183: bond ( -1.548, -0.548, 0.144) ( -1.545, -0.547, 0.145) ( 0.21, 0.02, 0.00)
183: angle ( -2.690, 7.839, 0.924) ( -2.690, 7.840, 0.924) ( 0.00, 0.01, 0.00)
183: strbnd ( 2.263, 1.431, -0.188) ( 2.263, 1.431, -0.188) ( 0.00, 0.00, 0.00)
183: torsion ( -0.041, 0.010, -0.399) ( -0.041, 0.010, -0.398) ( 0.00, 0.00, 0.01)
183: oop ( 0.011, -0.007, 0.092) ( 0.009, -0.006, 0.078) ( 0.00, 0.00, 0.13)
183: vdw ( 2.373, -10.506, -1.864) ( 2.373, -10.506, -1.864) ( 0.00, 0.00, 0.00)
183: electro ( -0.207, 0.336, 0.067) ( -0.207, 0.336, 0.067) ( 0.00, 0.00, 0.00)
183: 47 ( -0.364, 0.001, 0.224) ( -0.363, 0.002, 0.227) ( 0.04, 0.00, 0.06)
183: bond ( 2.065, 0.651, 4.277) ( 2.066, 0.651, 4.280) ( 0.03, 0.01, 0.06)
183: angle ( -1.189, 0.877, 0.440) ( -1.189, 0.878, 0.440) ( 0.04, 0.06, 0.01)
183: strbnd ( -1.004, -2.559, -2.464) ( -1.004, -2.559, -2.464) ( 0.00, 0.00, 0.00)
183: torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02)
183: bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00)
183: angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04)
183: strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00)
183: torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00)
183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14)
183: bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22)
183: angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00)
183: strbnd ( 0.611, -0.262, -0.310) ( 0.611, -0.262, -0.310) ( 0.00, 0.00, 0.00)
183: torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07)
183: bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01)
183: angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04)
183: strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00)
183: torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10)
183: bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15)
182: vdw ( 10.884, -3.197, -1.897) ( 10.884, -3.196, -1.897) ( 0.00, 0.00, 0.00)
182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 18 ( -0.052, 0.010, 0.016) ( -0.046, 0.015, 0.022) ( 0.03, 0.01, 0.01)
182: bond ( -8.989, -3.786, -7.821) ( -8.985, -3.782, -7.817) ( 0.04, 0.10, 0.05)
182: angle ( -7.201, -4.293, -6.623) ( -7.199, -4.291, -6.620) ( 0.03, 0.05, 0.03)
182: strbnd ( 0.874, 0.570, 0.666) ( 0.873, 0.569, 0.665) ( 0.06, 0.05, 0.05)
182: torsion ( 3.308, 1.707, 2.879) ( 3.308, 1.708, 2.879) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( 11.956, 5.812, 10.915) ( 11.956, 5.812, 10.915) ( 0.00, 0.00, 0.00)
182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 19 ( -0.010, -0.054, -0.000) ( -0.010, -0.051, 0.000) ( 0.00, 0.02, 0.00)
182: bond ( 0.153, 1.775, -0.001) ( 0.153, 1.779, -0.001) ( 0.00, 0.19, 0.00)
182: angle ( 0.670, -0.060, -4.842) ( 0.670, -0.060, -4.841) ( 0.03, 0.00, 0.01)
182: strbnd ( 0.815, 0.040, -1.119) ( 0.815, 0.040, -1.119) ( 0.00, 0.00, 0.00)
182: torsion ( -0.405, 0.035, 0.864) ( -0.405, 0.035, 0.864) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( -1.243, -1.845, 5.098) ( -1.243, -1.845, 5.098) ( 0.00, 0.00, 0.00)
182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 20 ( -0.030, 0.008, -0.000) ( -0.027, 0.009, 0.001) ( 0.01, 0.00, 0.00)
182: bond ( 1.090, -0.510, -0.354) ( 1.093, -0.510, -0.354) ( 0.24, 0.03, 0.01)
182: angle ( -1.149, 1.385, -5.542) ( -1.148, 1.385, -5.542) ( 0.01, 0.03, 0.01)
182: strbnd ( 0.136, 1.058, -0.892) ( 0.136, 1.058, -0.892) ( 0.00, 0.00, 0.00)
182: torsion ( -0.156, -0.327, -0.012) ( -0.156, -0.327, -0.012) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( 0.048, -1.599, 6.800) ( 0.048, -1.599, 6.800) ( 0.00, 0.00, 0.00)
182: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 21 ( 0.026, -0.047, 0.017) ( 0.027, -0.045, 0.018) ( 0.00, 0.01, 0.00)
182: bond ( -1.201, 2.098, -1.005) ( -1.200, 2.100, -1.004) ( 0.06, 0.10, 0.05)
182: angle ( 1.262, -0.296, -2.127) ( 1.262, -0.296, -2.126) ( 0.04, 0.01, 0.02)
182: strbnd ( 0.580, -0.948, -0.176) ( 0.580, -0.948, -0.176) ( 0.00, 0.00, 0.00)
182: torsion ( -0.425, -0.185, 0.120) ( -0.425, -0.185, 0.120) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( -0.190, -0.716, 3.204) ( -0.190, -0.716, 3.204) ( 0.00, 0.00, 0.00)
182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 22 ( -0.010, 0.005, 0.009) ( -0.009, 0.007, 0.011) ( 0.00, 0.00, 0.00)
182: bond ( 1.021, -1.244, -1.972) ( 1.022, -1.244, -1.970) ( 0.05, 0.07, 0.10)
182: angle ( 0.097, 2.258, -1.376) ( 0.097, 2.259, -1.375) ( 0.00, 0.02, 0.01)
182: strbnd ( -0.623, 0.860, 0.374) ( -0.623, 0.860, 0.374) ( 0.00, 0.00, 0.00)
182: torsion ( -0.785, -0.995, 0.221) ( -0.785, -0.995, 0.221) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( 0.280, -0.873, 2.761) ( 0.280, -0.873, 2.761) ( 0.00, 0.00, 0.00)
182: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 23 ( -0.000, -0.002, -0.005) ( 0.003, -0.001, -0.004) ( 0.00, 0.00, 0.00)
182: bond ( -2.170, 0.852, 0.493) ( -2.167, 0.853, 0.494) ( 0.13, 0.04, 0.01)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06)
181: bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08)
181: angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02)
181: strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00)
181: torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02)
181: bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11)
181: angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02)
181: strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00)
181: torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00)
181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11)
181: bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07)
181: angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00)
181: strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00)
181: torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13)
181: bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08)
181: angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01)
181: strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00)
181: torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00)
181: bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02)
181: angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04)
181: strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00)
181: torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00)
181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00)
181: bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05)
181: angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02)
180: angle ( -2.709, -4.551, -4.037) ( -2.709, -4.550, -4.036) ( 0.00, 0.01, 0.01)
180: strbnd ( 0.176, -2.037, 0.838) ( 0.176, -2.037, 0.838) ( 0.00, 0.00, 0.00)
180: torsion ( 0.238, 0.878, -0.470) ( 0.238, 0.878, -0.470) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 4.466, 4.856, 3.170) ( 4.466, 4.856, 3.170) ( 0.00, 0.00, 0.00)
180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 24 ( -0.002, 0.009, -0.015) ( -0.001, 0.010, -0.012) ( 0.00, 0.00, 0.00)
180: bond ( 0.707, 0.613, -2.070) ( 0.707, 0.614, -2.067) ( 0.02, 0.02, 0.14)
180: angle ( -4.504, -2.559, -2.301) ( -4.503, -2.559, -2.301) ( 0.01, 0.02, 0.01)
180: strbnd ( 0.695, -2.064, 0.376) ( 0.695, -2.064, 0.376) ( 0.00, 0.00, 0.00)
180: torsion ( -0.221, -0.053, -0.091) ( -0.221, -0.053, -0.091) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 3.321, 4.072, 4.071) ( 3.321, 4.072, 4.071) ( 0.00, 0.00, 0.00)
180: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 25 ( -0.009, -0.007, -0.002) ( -0.007, -0.005, -0.001) ( 0.00, 0.00, 0.00)
180: bond ( -1.648, -1.647, 1.112) ( -1.647, -1.646, 1.112) ( 0.08, 0.08, 0.06)
180: angle ( 1.712, -2.113, -0.592) ( 1.713, -2.113, -0.591) ( 0.02, 0.01, 0.03)
180: strbnd ( 0.745, 0.180, -0.903) ( 0.745, 0.180, -0.903) ( 0.00, 0.00, 0.00)
180: torsion ( -1.112, 0.821, -0.431) ( -1.112, 0.821, -0.431) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 0.294, 2.752, 0.812) ( 0.294, 2.752, 0.812) ( 0.00, 0.00, 0.00)
180: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 26 ( -0.008, 0.000, 0.010) ( -0.007, 0.001, 0.012) ( 0.00, 0.00, 0.00)
180: bond ( 1.332, -1.438, -1.930) ( 1.333, -1.438, -1.928) ( 0.06, 0.06, 0.09)
180: angle ( -0.781, -2.060, 0.995) ( -0.781, -2.059, 0.995) ( 0.03, 0.02, 0.03)
180: strbnd ( -0.923, 0.023, 0.780) ( -0.923, 0.023, 0.780) ( 0.00, 0.00, 0.00)
180: torsion ( -0.202, 0.234, -0.314) ( -0.202, 0.234, -0.314) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 0.566, 3.241, 0.479) ( 0.566, 3.241, 0.479) ( 0.00, 0.00, 0.00)
180: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 27 ( 0.005, -0.016, 0.014) ( 0.006, -0.015, 0.017) ( 0.00, 0.00, 0.00)
180: bond ( -0.381, -0.596, 1.972) ( -0.381, -0.596, 1.975) ( 0.00, 0.02, 0.15)
180: angle ( -5.129, 2.087, -0.360) ( -5.128, 2.087, -0.360) ( 0.01, 0.02, 0.00)
180: strbnd ( -1.239, 1.214, 0.126) ( -1.239, 1.214, 0.126) ( 0.00, 0.00, 0.00)
180: torsion ( 0.569, -0.651, -0.087) ( 0.569, -0.651, -0.087) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 6.185, -2.069, -1.637) ( 6.186, -2.069, -1.637) ( 0.00, 0.00, 0.00)
180: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 28 ( 0.001, -0.026, -0.001) ( 0.001, -0.023, 0.000) ( 0.00, 0.01, 0.00)
180: bond ( 0.029, 2.103, -0.090) ( 0.029, 2.106, -0.090) ( 0.00, 0.16, 0.00)
180: angle ( -3.823, 0.096, 0.999) ( -3.823, 0.096, 0.999) ( 0.02, 0.00, 0.05)
180: strbnd ( -1.408, 0.111, 1.022) ( -1.408, 0.111, 1.022) ( 0.00, 0.00, 0.00)
180: torsion ( 0.186, -0.014, -0.265) ( 0.186, -0.014, -0.265) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 5.016, -2.322, -1.666) ( 5.016, -2.322, -1.666) ( 0.00, 0.00, 0.00)
179: strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00)
179: torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00)
179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03)
179: bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18)
179: angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00)
179: strbnd ( -0.282, 0.382, 0.365) ( -0.282, 0.382, 0.365) ( 0.00, 0.00, 0.00)
179: torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 64 ( 5.704, -0.249, 0.138) ( 5.704, -0.244, 0.139) ( 0.00, 0.13, 0.01)
179: bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01)
179: angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02)
179: strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00)
179: torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00)
179: electro ( 5.069, -0.500, 1.387) ( 5.069, -0.500, 1.387) ( 0.00, 0.00, 0.00)
179: 65 ( -0.114, 0.570, -0.149) ( -0.109, 0.571, -0.148) ( 0.06, 0.02, 0.01)
179: bond (-17.085, -2.760, 0.383) (-17.080, -2.760, 0.384) ( 0.03, 0.01, 0.00)
179: angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02)
179: strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00)
179: torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00)
179: electro ( 17.799, 1.709, -9.304) ( 17.799, 1.709, -9.304) ( 0.00, 0.00, 0.00)
179: ok 14 # gradients
179: ok 15 # energy
179: ----------------------------------------------------------------------------------------
179:
179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr
179:
179:
179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
179: ----------------------------------------------------------------------------------------
181: strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00)
181: torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03)
181: bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18)
181: angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00)
181: strbnd ( -0.282, 0.382, 0.365) ( -0.282, 0.382, 0.365) ( 0.00, 0.00, 0.00)
181: torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00)
181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 64 ( 5.704, -0.249, 0.138) ( 5.704, -0.244, 0.139) ( 0.00, 0.13, 0.01)
181: bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01)
181: angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02)
181: strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00)
181: torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00)
181: electro ( 5.069, -0.500, 1.387) ( 5.069, -0.500, 1.387) ( 0.00, 0.00, 0.00)
181: 65 ( -0.114, 0.570, -0.149) ( -0.109, 0.571, -0.148) ( 0.06, 0.02, 0.01)
181: bond (-17.085, -2.760, 0.383) (-17.080, -2.760, 0.384) ( 0.03, 0.01, 0.00)
181: angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02)
181: strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00)
181: torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00)
181: electro ( 17.799, 1.709, -9.304) ( 17.799, 1.709, -9.304) ( 0.00, 0.00, 0.00)
181: ok 14 # gradients
181: ok 15 # energy
181: ----------------------------------------------------------------------------------------
181:
181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr
181:
181:
181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
181: ----------------------------------------------------------------------------------------
183: angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01)
183: strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00)
183: torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00)
183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01)
183: bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03)
183: angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03)
183: strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00)
183: torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12)
183: bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14)
183: angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01)
183: strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00)
183: torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06)
183: bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28)
183: angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00)
183: strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00)
183: torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06)
183: bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01)
183: angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01)
183: strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00)
183: torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06)
183: bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08)
183: angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01)
183: strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00)
183: torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00)
180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 29 ( -0.010, 0.009, 0.006) ( -0.009, 0.011, 0.007) ( 0.00, 0.00, 0.00)
180: bond ( -1.360, 1.906, -0.984) ( -1.359, 1.908, -0.983) ( 0.07, 0.10, 0.05)
180: angle ( -1.796, -0.247, 2.003) ( -1.796, -0.247, 2.004) ( 0.02, 0.01, 0.02)
180: strbnd ( 0.022, -0.940, 0.574) ( 0.022, -0.940, 0.574) ( 0.00, 0.00, 0.00)
180: torsion ( 0.230, -0.392, -1.079) ( 0.230, -0.392, -1.079) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 2.893, -0.319, -0.508) ( 2.893, -0.319, -0.508) ( 0.00, 0.00, 0.00)
180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 30 ( -0.034, -0.020, 0.025) ( -0.032, -0.019, 0.027) ( 0.01, 0.00, 0.00)
180: bond ( -1.739, -1.521, 1.401) ( -1.737, -1.520, 1.402) ( 0.08, 0.07, 0.07)
180: angle ( -1.608, 1.824, -0.015) ( -1.608, 1.824, -0.015) ( 0.02, 0.02, 0.00)
180: strbnd ( 0.184, 0.874, -0.682) ( 0.184, 0.874, -0.682) ( 0.00, 0.00, 0.00)
180: torsion ( 0.081, -0.467, -0.406) ( 0.081, -0.467, -0.406) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 3.048, -0.731, -0.273) ( 3.048, -0.731, -0.273) ( 0.00, 0.00, 0.00)
180: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: 31 ( 0.009, -0.001, 0.008) ( 0.010, 0.000, 0.009) ( 0.00, 0.00, 0.00)
180: bond ( -0.898, -0.437, -0.824) ( -0.896, -0.436, -0.823) ( 0.15, 0.02, 0.11)
180: angle ( 0.051, 0.059, -0.088) ( 0.051, 0.060, -0.088) ( 0.00, 0.00, 0.00)
180: strbnd ( -0.056, 0.008, -0.026) ( -0.056, 0.008, -0.026) ( 0.00, 0.00, 0.00)
180: torsion ( -0.032, -0.088, 0.081) ( -0.032, -0.087, 0.081) ( 0.00, 0.00, 0.00)
180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: vdw ( 0.943, 0.456, 0.865) ( 0.943, 0.456, 0.865) ( 0.00, 0.00, 0.00)
180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
180: ok 14 # gradients
180: ok 15 # energy
180: ----------------------------------------------------------------------------------------
180:
180: VALIDATE GRADIENTS : vuwxug.xyz
180:
180:
180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
180: ----------------------------------------------------------------------------------------
182: angle ( -2.709, -4.551, -4.037) ( -2.709, -4.550, -4.036) ( 0.00, 0.01, 0.01)
182: strbnd ( 0.176, -2.037, 0.838) ( 0.176, -2.037, 0.838) ( 0.00, 0.00, 0.00)
182: torsion ( 0.238, 0.878, -0.470) ( 0.238, 0.878, -0.470) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( 4.466, 4.856, 3.170) ( 4.466, 4.856, 3.170) ( 0.00, 0.00, 0.00)
182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 24 ( -0.002, 0.009, -0.015) ( -0.001, 0.010, -0.012) ( 0.00, 0.00, 0.00)
182: bond ( 0.707, 0.613, -2.070) ( 0.707, 0.614, -2.067) ( 0.02, 0.02, 0.14)
182: angle ( -4.504, -2.559, -2.301) ( -4.503, -2.559, -2.301) ( 0.01, 0.02, 0.01)
182: strbnd ( 0.695, -2.064, 0.376) ( 0.695, -2.064, 0.376) ( 0.00, 0.00, 0.00)
182: torsion ( -0.221, -0.053, -0.091) ( -0.221, -0.053, -0.091) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( 3.321, 4.072, 4.071) ( 3.321, 4.072, 4.071) ( 0.00, 0.00, 0.00)
182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 25 ( -0.009, -0.007, -0.002) ( -0.007, -0.005, -0.001) ( 0.00, 0.00, 0.00)
182: bond ( -1.648, -1.647, 1.112) ( -1.647, -1.646, 1.112) ( 0.08, 0.08, 0.06)
182: angle ( 1.712, -2.113, -0.592) ( 1.713, -2.113, -0.591) ( 0.02, 0.01, 0.03)
182: strbnd ( 0.745, 0.180, -0.903) ( 0.745, 0.180, -0.903) ( 0.00, 0.00, 0.00)
182: torsion ( -1.112, 0.821, -0.431) ( -1.112, 0.821, -0.431) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( 0.294, 2.752, 0.812) ( 0.294, 2.752, 0.812) ( 0.00, 0.00, 0.00)
182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 26 ( -0.008, 0.000, 0.010) ( -0.007, 0.001, 0.012) ( 0.00, 0.00, 0.00)
182: bond ( 1.332, -1.438, -1.930) ( 1.333, -1.438, -1.928) ( 0.06, 0.06, 0.09)
182: angle ( -0.781, -2.060, 0.995) ( -0.781, -2.059, 0.995) ( 0.03, 0.02, 0.03)
182: strbnd ( -0.923, 0.023, 0.780) ( -0.923, 0.023, 0.780) ( 0.00, 0.00, 0.00)
182: torsion ( -0.202, 0.234, -0.314) ( -0.202, 0.234, -0.314) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( 0.566, 3.241, 0.479) ( 0.566, 3.241, 0.479) ( 0.00, 0.00, 0.00)
182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 27 ( 0.005, -0.016, 0.014) ( 0.006, -0.015, 0.017) ( 0.00, 0.00, 0.00)
182: bond ( -0.381, -0.596, 1.972) ( -0.381, -0.596, 1.975) ( 0.00, 0.02, 0.15)
182: angle ( -5.129, 2.087, -0.360) ( -5.128, 2.087, -0.360) ( 0.01, 0.02, 0.00)
182: strbnd ( -1.239, 1.214, 0.126) ( -1.239, 1.214, 0.126) ( 0.00, 0.00, 0.00)
182: torsion ( 0.569, -0.651, -0.087) ( 0.569, -0.651, -0.087) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( 6.185, -2.069, -1.637) ( 6.186, -2.069, -1.637) ( 0.00, 0.00, 0.00)
182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 28 ( 0.001, -0.026, -0.001) ( 0.001, -0.023, 0.000) ( 0.00, 0.01, 0.00)
182: bond ( 0.029, 2.103, -0.090) ( 0.029, 2.106, -0.090) ( 0.00, 0.16, 0.00)
182: angle ( -3.823, 0.096, 0.999) ( -3.823, 0.096, 0.999) ( 0.02, 0.00, 0.05)
182: strbnd ( -1.408, 0.111, 1.022) ( -1.408, 0.111, 1.022) ( 0.00, 0.00, 0.00)
182: torsion ( 0.186, -0.014, -0.265) ( 0.186, -0.014, -0.265) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( 5.016, -2.322, -1.666) ( 5.016, -2.322, -1.666) ( 0.00, 0.00, 0.00)
179: 1 ( -1.689, 29.086, 12.210) ( -1.711, 29.002, 12.363) ( 1.27, 0.29, 1.25)
179: bond (-17.707, 8.335, 2.191) (-17.700, 8.340, 2.193) ( 0.04, 0.06, 0.09)
179: angle ( 17.323, 25.618, 18.944) ( 17.325, 25.620, 18.945) ( 0.01, 0.01, 0.00)
179: strbnd ( -1.493, -7.945, -5.133) ( -1.494, -7.946, -5.134) ( 0.06, 0.01, 0.00)
179: torsion ( 0.601, 2.014, -3.362) ( 0.601, 2.014, -3.362) ( 0.00, 0.01, 0.02)
179: oop ( 0.117, 0.376, -0.635) ( 0.088, 0.286, -0.485) ( 0.35, 3.38, 9.52)
179: vdw ( -0.601, -0.190, -0.199) ( -0.601, -0.190, -0.199) ( 0.00, 0.00, 0.00)
179: electro ( 0.071, 0.878, 0.403) ( 0.071, 0.878, 0.403) ( 0.00, 0.00, 0.00)
179: 2 (-43.130, -3.367, -5.439) (-43.097, -3.287, -5.559) ( 0.08, 2.36, 2.20)
179: bond (-26.717, -2.707, -7.585) (-26.711, -2.702, -7.583) ( 0.02, 0.19, 0.02)
179: angle (-14.462, -4.144, -5.035) (-14.460, -4.143, -5.035) ( 0.01, 0.04, 0.01)
179: strbnd ( 0.308, 7.811, 4.693) ( 0.308, 7.811, 4.693) ( 0.01, 0.01, 0.01)
179: torsion ( -0.735, -2.026, 3.413) ( -0.735, -2.026, 3.414) ( 0.00, 0.02, 0.03)
179: oop ( -0.154, -0.448, 0.744) ( -0.128, -0.375, 0.621) ( 0.40, 3.28, 9.11)
179: vdw ( -1.663, -1.307, -1.215) ( -1.663, -1.307, -1.215) ( 0.00, 0.00, 0.00)
179: electro ( 0.292, -0.546, -0.454) ( 0.292, -0.546, -0.454) ( 0.00, 0.00, 0.00)
179: 3 ( 26.796, 24.803, 13.755) ( 26.767, 24.702, 13.933) ( 0.11, 0.40, 1.30)
179: bond ( 32.244, 7.181, 11.384) ( 32.249, 7.186, 11.386) ( 0.02, 0.06, 0.02)
179: angle ( -9.397, 6.895, 4.311) ( -9.395, 6.897, 4.311) ( 0.02, 0.02, 0.02)
179: strbnd ( 5.047, 6.760, 5.135) ( 5.046, 6.759, 5.135) ( 0.01, 0.01, 0.00)
179: torsion ( 1.173, 3.527, -5.707) ( 1.173, 3.527, -5.706) ( 0.00, 0.01, 0.01)
179: oop ( 0.194, 0.561, -0.910) ( 0.158, 0.454, -0.735) ( 0.69, 5.96, 15.93)
179: vdw ( -2.822, 0.795, 0.719) ( -2.822, 0.795, 0.719) ( 0.00, 0.00, 0.00)
179: electro ( 0.358, -0.916, -1.176) ( 0.358, -0.916, -1.176) ( 0.00, 0.00, 0.00)
179: 4 ( 30.208, 3.073, 6.213) ( 30.219, 3.104, 6.463) ( 0.04, 1.02, 4.03)
179: bond ( 44.923, 3.054, 10.850) ( 44.929, 3.058, 10.852) ( 0.01, 0.15, 0.02)
179: angle (-11.137, 3.853, 1.631) (-11.135, 3.855, 1.632) ( 0.02, 0.05, 0.04)
179: strbnd ( -0.803, -4.122, -2.305) ( -0.804, -4.123, -2.306) ( 0.08, 0.01, 0.01)
179: torsion ( -0.049, -0.229, -1.535) ( -0.049, -0.229, -1.535) ( 0.00, 0.01, 0.05)
179: oop ( -0.023, -0.118, -0.821) ( -0.020, -0.093, -0.574) ( 0.01, 0.29, 20.32)
179: vdw ( -2.511, 0.309, -1.489) ( -2.511, 0.309, -1.489) ( 0.00, 0.00, 0.00)
179: electro ( -0.191, 0.327, -0.117) ( -0.191, 0.327, -0.117) ( 0.00, 0.00, 0.00)
179: 5 ( -7.948, -76.115, -41.479) ( -7.959, -76.157, -41.393) ( 0.13, 0.05, 0.21)
179: bond ( 8.045, -42.089, -24.804) ( 8.052, -42.083, -24.802) ( 0.09, 0.01, 0.01)
179: angle (-16.828, -30.092, -21.409) (-16.826, -30.090, -21.409) ( 0.01, 0.01, 0.00)
179: strbnd ( 5.512, -1.560, 0.571) ( 5.511, -1.560, 0.570) ( 0.02, 0.01, 0.01)
179: torsion ( -1.167, -3.866, 6.122) ( -1.167, -3.866, 6.123) ( 0.00, 0.01, 0.01)
179: oop ( 0.067, 0.201, -0.328) ( 0.049, 0.152, -0.246) ( 0.12, 0.98, 2.70)
179: vdw ( -3.591, 1.489, -1.515) ( -3.591, 1.489, -1.515) ( 0.00, 0.00, 0.00)
179: electro ( 0.014, -0.198, -0.115) ( 0.014, -0.198, -0.115) ( 0.00, 0.00, 0.00)
179: 6 (-30.115, -5.188, 10.096) (-30.111, -5.194, 9.573) ( 0.01, 0.12, 5.18)
179: bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01)
179: angle ( 11.582, -5.904, 1.352) ( 11.584, -5.902, 1.352) ( 0.02, 0.04, 0.01)
179: strbnd ( 1.321, 5.298, 0.111) ( 1.319, 5.297, 0.111) ( 0.08, 0.01, 0.00)
182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 29 ( -0.010, 0.009, 0.006) ( -0.009, 0.011, 0.007) ( 0.00, 0.00, 0.00)
182: bond ( -1.360, 1.906, -0.984) ( -1.359, 1.908, -0.983) ( 0.07, 0.10, 0.05)
182: angle ( -1.796, -0.247, 2.003) ( -1.796, -0.247, 2.004) ( 0.02, 0.01, 0.02)
182: strbnd ( 0.022, -0.940, 0.574) ( 0.022, -0.940, 0.574) ( 0.00, 0.00, 0.00)
182: torsion ( 0.230, -0.392, -1.079) ( 0.230, -0.392, -1.079) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( 2.893, -0.319, -0.508) ( 2.893, -0.319, -0.508) ( 0.00, 0.00, 0.00)
182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 30 ( -0.034, -0.020, 0.025) ( -0.032, -0.019, 0.027) ( 0.01, 0.00, 0.00)
182: bond ( -1.739, -1.521, 1.401) ( -1.737, -1.520, 1.402) ( 0.08, 0.07, 0.07)
182: angle ( -1.608, 1.824, -0.015) ( -1.608, 1.824, -0.015) ( 0.02, 0.02, 0.00)
182: strbnd ( 0.184, 0.874, -0.682) ( 0.184, 0.874, -0.682) ( 0.00, 0.00, 0.00)
182: torsion ( 0.081, -0.467, -0.406) ( 0.081, -0.467, -0.406) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( 3.048, -0.731, -0.273) ( 3.048, -0.731, -0.273) ( 0.00, 0.00, 0.00)
182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: 31 ( 0.009, -0.001, 0.008) ( 0.010, 0.000, 0.009) ( 0.00, 0.00, 0.00)
182: bond ( -0.898, -0.437, -0.824) ( -0.896, -0.436, -0.823) ( 0.15, 0.02, 0.11)
182: angle ( 0.051, 0.059, -0.088) ( 0.051, 0.060, -0.088) ( 0.00, 0.00, 0.00)
182: strbnd ( -0.056, 0.008, -0.026) ( -0.056, 0.008, -0.026) ( 0.00, 0.00, 0.00)
182: torsion ( -0.032, -0.088, 0.081) ( -0.032, -0.087, 0.081) ( 0.00, 0.00, 0.00)
182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: vdw ( 0.943, 0.456, 0.865) ( 0.943, 0.456, 0.865) ( 0.00, 0.00, 0.00)
182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
182: ok 14 # gradients
182: ok 15 # energy
182: ----------------------------------------------------------------------------------------
182:
182: VALIDATE GRADIENTS : vuwxug.xyz
182:
182:
182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
182: ----------------------------------------------------------------------------------------
181: 1 ( -1.689, 29.086, 12.210) ( -1.711, 29.002, 12.363) ( 1.27, 0.29, 1.25)
181: bond (-17.707, 8.335, 2.191) (-17.700, 8.340, 2.193) ( 0.04, 0.06, 0.09)
181: angle ( 17.323, 25.618, 18.944) ( 17.325, 25.620, 18.945) ( 0.01, 0.01, 0.00)
181: strbnd ( -1.493, -7.945, -5.133) ( -1.494, -7.946, -5.134) ( 0.06, 0.01, 0.00)
181: torsion ( 0.601, 2.014, -3.362) ( 0.601, 2.014, -3.362) ( 0.00, 0.01, 0.02)
181: oop ( 0.117, 0.376, -0.635) ( 0.088, 0.286, -0.485) ( 0.35, 3.38, 9.52)
181: vdw ( -0.601, -0.190, -0.199) ( -0.601, -0.190, -0.199) ( 0.00, 0.00, 0.00)
181: electro ( 0.071, 0.878, 0.403) ( 0.071, 0.878, 0.403) ( 0.00, 0.00, 0.00)
181: 2 (-43.130, -3.367, -5.439) (-43.097, -3.287, -5.559) ( 0.08, 2.36, 2.20)
181: bond (-26.717, -2.707, -7.585) (-26.711, -2.702, -7.583) ( 0.02, 0.19, 0.02)
181: angle (-14.462, -4.144, -5.035) (-14.460, -4.143, -5.035) ( 0.01, 0.04, 0.01)
181: strbnd ( 0.308, 7.811, 4.693) ( 0.308, 7.811, 4.693) ( 0.01, 0.01, 0.01)
181: torsion ( -0.735, -2.026, 3.413) ( -0.735, -2.026, 3.414) ( 0.00, 0.02, 0.03)
181: oop ( -0.154, -0.448, 0.744) ( -0.128, -0.375, 0.621) ( 0.40, 3.28, 9.11)
181: vdw ( -1.663, -1.307, -1.215) ( -1.663, -1.307, -1.215) ( 0.00, 0.00, 0.00)
181: electro ( 0.292, -0.546, -0.454) ( 0.292, -0.546, -0.454) ( 0.00, 0.00, 0.00)
181: 3 ( 26.796, 24.803, 13.755) ( 26.767, 24.702, 13.933) ( 0.11, 0.40, 1.30)
181: bond ( 32.244, 7.181, 11.384) ( 32.249, 7.186, 11.386) ( 0.02, 0.06, 0.02)
181: angle ( -9.397, 6.895, 4.311) ( -9.395, 6.897, 4.311) ( 0.02, 0.02, 0.02)
181: strbnd ( 5.047, 6.760, 5.135) ( 5.046, 6.759, 5.135) ( 0.01, 0.01, 0.00)
181: torsion ( 1.173, 3.527, -5.707) ( 1.173, 3.527, -5.706) ( 0.00, 0.01, 0.01)
181: oop ( 0.194, 0.561, -0.910) ( 0.158, 0.454, -0.735) ( 0.69, 5.96, 15.93)
181: vdw ( -2.822, 0.795, 0.719) ( -2.822, 0.795, 0.719) ( 0.00, 0.00, 0.00)
181: electro ( 0.358, -0.916, -1.176) ( 0.358, -0.916, -1.176) ( 0.00, 0.00, 0.00)
181: 4 ( 30.208, 3.073, 6.213) ( 30.219, 3.104, 6.463) ( 0.04, 1.02, 4.03)
181: bond ( 44.923, 3.054, 10.850) ( 44.929, 3.058, 10.852) ( 0.01, 0.15, 0.02)
181: angle (-11.137, 3.853, 1.631) (-11.135, 3.855, 1.632) ( 0.02, 0.05, 0.04)
181: strbnd ( -0.803, -4.122, -2.305) ( -0.804, -4.123, -2.306) ( 0.08, 0.01, 0.01)
181: torsion ( -0.049, -0.229, -1.535) ( -0.049, -0.229, -1.535) ( 0.00, 0.01, 0.05)
181: oop ( -0.023, -0.118, -0.821) ( -0.020, -0.093, -0.574) ( 0.01, 0.29, 20.32)
181: vdw ( -2.511, 0.309, -1.489) ( -2.511, 0.309, -1.489) ( 0.00, 0.00, 0.00)
181: electro ( -0.191, 0.327, -0.117) ( -0.191, 0.327, -0.117) ( 0.00, 0.00, 0.00)
181: 5 ( -7.948, -76.115, -41.479) ( -7.959, -76.157, -41.393) ( 0.13, 0.05, 0.21)
181: bond ( 8.045, -42.089, -24.804) ( 8.052, -42.083, -24.802) ( 0.09, 0.01, 0.01)
181: angle (-16.828, -30.092, -21.409) (-16.826, -30.090, -21.409) ( 0.01, 0.01, 0.00)
181: strbnd ( 5.512, -1.560, 0.571) ( 5.511, -1.560, 0.570) ( 0.02, 0.01, 0.01)
181: torsion ( -1.167, -3.866, 6.122) ( -1.167, -3.866, 6.123) ( 0.00, 0.01, 0.01)
181: oop ( 0.067, 0.201, -0.328) ( 0.049, 0.152, -0.246) ( 0.12, 0.98, 2.70)
181: vdw ( -3.591, 1.489, -1.515) ( -3.591, 1.489, -1.515) ( 0.00, 0.00, 0.00)
181: electro ( 0.014, -0.198, -0.115) ( 0.014, -0.198, -0.115) ( 0.00, 0.00, 0.00)
181: 6 (-30.115, -5.188, 10.096) (-30.111, -5.194, 9.573) ( 0.01, 0.12, 5.18)
181: bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01)
181: angle ( 11.582, -5.904, 1.352) ( 11.584, -5.902, 1.352) ( 0.02, 0.04, 0.01)
181: strbnd ( 1.321, 5.298, 0.111) ( 1.319, 5.297, 0.111) ( 0.08, 0.01, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06)
183: bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08)
183: angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02)
183: strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00)
183: torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00)
183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02)
183: bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11)
183: angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02)
183: strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00)
183: torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11)
183: bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07)
183: angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00)
183: strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00)
183: torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00)
183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13)
183: bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08)
183: angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01)
183: strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00)
183: torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00)
183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00)
183: bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02)
183: angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04)
183: strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00)
183: torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00)
183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00)
183: bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05)
183: angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02)
180: 1 ( 0.017, -0.032, -0.004) ( 0.360, 0.161, -0.046) ( 0.59, 0.62, 0.02)
180: bond ( 4.935, -9.109, -1.104) ( 4.935, -9.107, -1.104) ( 0.02, 0.03, 0.01)
180: angle ( -2.548, -2.956, 12.992) ( -2.548, -2.956, 12.993) ( 0.00, 0.00, 0.01)
180: strbnd ( 3.655, -7.443, 0.124) ( 3.655, -7.443, 0.124) ( 0.00, 0.00, 0.00)
180: torsion ( 4.665, 2.461, 0.552) ( 4.665, 2.461, 0.552) ( 0.00, 0.00, 0.00)
180: oop ( -2.201, -1.235, 0.352) ( -1.859, -1.045, 0.309) (15.54, 15.42, 1.50)
180: vdw ( -2.138, 3.876, -4.785) ( -2.138, 3.876, -4.785) ( 0.00, 0.00, 0.00)
180: electro ( -6.351, 14.374, -8.135) ( -6.351, 14.374, -8.135) ( 0.00, 0.00, 0.00)
180: 2 ( 0.013, -0.006, -0.016) ( 0.100, 0.046, 0.007) ( 0.12, 0.03, 0.04)
180: bond ( 6.117, -25.834, -17.177) ( 6.117, -25.831, -17.166) ( 0.01, 0.01, 0.06)
180: angle ( -9.069, 20.562, 11.811) ( -9.068, 20.564, 11.813) ( 0.00, 0.01, 0.02)
180: strbnd ( -0.570, 2.942, 11.231) ( -0.570, 2.942, 11.229) ( 0.00, 0.01, 0.02)
180: torsion ( 5.151, 1.716, -0.095) ( 5.151, 1.716, -0.095) ( 0.01, 0.00, 0.00)
180: oop ( -0.825, -0.292, -0.005) ( -0.739, -0.246, 0.007) ( 7.08, 1.34, 0.01)
180: vdw ( -0.760, 1.774, -1.397) ( -0.760, 1.774, -1.397) ( 0.00, 0.00, 0.00)
180: electro ( -0.031, -0.874, -4.384) ( -0.031, -0.874, -4.384) ( 0.00, 0.00, 0.00)
180: 3 ( -0.030, 0.042, -0.002) ( -1.051, -0.373, 0.176) ( 3.08, 1.73, 0.04)
180: bond ( -0.092, -4.505, 20.203) ( -0.091, -4.501, 20.209) ( 0.01, 0.11, 0.03)
180: angle ( 15.243, -23.754, -22.274) ( 15.243, -23.753, -22.272) ( 0.00, 0.01, 0.01)
180: strbnd ( -1.022, 1.368, 2.985) ( -1.022, 1.367, 2.985) ( 0.02, 0.04, 0.02)
180: torsion (-13.562, -4.422, 0.317) (-13.562, -4.422, 0.317) ( 0.00, 0.00, 0.00)
180: oop ( 7.262, 2.827, -1.384) ( 6.240, 2.406, -1.213) (14.07, 14.88, 12.33)
180: vdw ( -1.549, 6.037, 1.007) ( -1.549, 6.037, 1.007) ( 0.00, 0.00, 0.00)
180: electro ( -6.310, 22.492, -0.857) ( -6.310, 22.492, -0.857) ( 0.00, 0.00, 0.00)
180: 4 ( -0.008, 0.003, -0.019) ( 0.107, 0.035, -0.019) ( 0.09, 0.01, 0.00)
180: bond ( 0.074, -3.835, -13.494) ( 0.074, -3.834, -13.485) ( 0.00, 0.02, 0.06)
180: angle ( 0.976, -3.230, 0.924) ( 0.976, -3.229, 0.924) ( 0.00, 0.02, 0.01)
180: strbnd ( -0.552, 0.029, -7.860) ( -0.552, 0.029, -7.860) ( 0.00, 0.00, 0.00)
180: torsion ( -1.574, -0.412, 0.108) ( -1.574, -0.412, 0.108) ( 0.01, 0.00, 0.00)
180: oop ( -0.503, -0.135, 0.036) ( -0.388, -0.104, 0.028) ( 5.79, 0.41, 0.03)
180: vdw ( 0.515, 2.328, 5.755) ( 0.515, 2.328, 5.755) ( 0.00, 0.01, 0.00)
180: electro ( 1.057, 5.257, 14.512) ( 1.057, 5.257, 14.512) ( 0.00, 0.00, 0.00)
180: 5 ( 0.003, -0.006, 0.005) ( 0.404, 0.128, -0.118) ( 0.12, 0.08, 0.06)
180: bond ( 0.018, 0.073, 0.129) ( 0.018, 0.074, 0.133) ( 0.00, 0.01, 0.05)
180: angle ( -4.844, 9.643, -4.711) ( -4.844, 9.644, -4.711) ( 0.00, 0.01, 0.00)
180: strbnd ( -0.264, 0.055, 0.251) ( -0.264, 0.055, 0.251) ( 0.00, 0.00, 0.00)
180: torsion ( 4.454, 0.421, -0.829) ( 4.455, 0.421, -0.829) ( 0.00, 0.00, 0.00)
180: oop ( -3.071, -0.983, 0.957) ( -2.670, -0.852, 0.830) (13.05, 12.95, 12.12)
180: vdw ( -0.672, 1.547, -1.346) ( -0.672, 1.547, -1.346) ( 0.00, 0.00, 0.00)
180: electro ( 4.382, -10.762, 5.553) ( 4.382, -10.762, 5.553) ( 0.00, 0.00, 0.00)
180: 6 ( -0.018, -0.005, -0.006) ( -0.100, -0.046, -0.007) ( 0.15, 0.02, 0.00)
180: bond ( -6.118, 25.827, 17.156) ( -6.117, 25.831, 17.166) ( 0.01, 0.01, 0.06)
180: angle ( 9.068, -20.566, -11.815) ( 9.068, -20.564, -11.813) ( 0.00, 0.01, 0.02)
180: strbnd ( 0.570, -2.941, -11.227) ( 0.570, -2.942, -11.229) ( 0.00, 0.01, 0.02)
183: strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00)
183: torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03)
183: bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18)
183: angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00)
183: strbnd ( -0.282, 0.382, 0.365) ( -0.282, 0.382, 0.365) ( 0.00, 0.00, 0.00)
183: torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 64 ( 1.903, 0.126, -0.903) ( 1.903, 0.131, -0.902) ( 0.00, 0.07, 0.08)
183: bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01)
183: angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02)
183: strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00)
183: torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00)
183: electro ( 1.267, -0.125, 0.347) ( 1.267, -0.125, 0.347) ( 0.00, 0.00, 0.00)
183: 65 (-13.463, -0.711, 6.828) (-13.458, -0.711, 6.829) ( 0.04, 0.02, 0.01)
183: bond (-17.085, -2.760, 0.383) (-17.080, -2.760, 0.384) ( 0.03, 0.01, 0.00)
183: angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02)
183: strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00)
183: torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00)
183: electro ( 4.450, 0.427, -2.326) ( 4.450, 0.427, -2.326) ( 0.00, 0.00, 0.00)
183: ok 14 # gradients
183: ok 15 # energy
183: ----------------------------------------------------------------------------------------
183:
183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr
183:
183:
183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
183: ----------------------------------------------------------------------------------------
179: torsion ( 0.044, 1.140, 6.540) ( 0.044, 1.140, 6.541) ( 0.00, 0.01, 0.02)
179: oop ( -0.012, 0.131, 2.561) ( -0.015, 0.116, 2.037) ( 0.00, 0.19, 20.47)
179: vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00)
179: electro ( 0.213, -0.266, -0.210) ( 0.213, -0.266, -0.210) ( 0.00, 0.00, 0.00)
179: 7 ( 12.679, 86.994, -19.032) ( 12.700, 86.952, -19.301) ( 0.17, 0.05, 1.42)
179: bond ( -5.030, 48.598, -6.009) ( -5.023, 48.605, -6.009) ( 0.14, 0.01, 0.00)
179: angle ( 20.610, 38.351, -5.278) ( 20.612, 38.353, -5.277) ( 0.01, 0.01, 0.00)
179: strbnd ( -7.020, 1.621, -1.168) ( -7.021, 1.621, -1.168) ( 0.02, 0.02, 0.01)
179: torsion ( 0.098, -1.110, -6.501) ( 0.098, -1.110, -6.500) ( 0.00, 0.00, 0.01)
179: oop ( 0.002, 0.211, 1.179) ( 0.015, 0.160, 0.909) ( 0.00, 1.08, 22.95)
179: vdw ( 4.021, -0.905, -1.238) ( 4.021, -0.905, -1.238) ( 0.00, 0.00, 0.00)
179: electro ( -0.002, 0.227, -0.017) ( -0.002, 0.227, -0.017) ( 0.00, 0.00, 0.00)
179: 8 ( -0.374, -32.479, 6.496) ( -0.364, -32.472, 6.450) ( 0.39, 0.02, 0.71)
179: bond ( 17.320, -9.193, 0.193) ( 17.327, -9.187, 0.193) ( 0.04, 0.07, 0.00)
179: angle (-21.343, -31.556, 3.930) (-21.342, -31.553, 3.930) ( 0.01, 0.01, 0.00)
179: strbnd ( 3.117, 8.773, -0.540) ( 3.116, 8.771, -0.540) ( 0.03, 0.01, 0.00)
179: torsion ( 0.062, 0.254, 3.026) ( 0.062, 0.254, 3.027) ( 0.00, 0.00, 0.04)
179: oop ( -0.019, -0.027, -0.085) ( -0.016, -0.028, -0.132) ( 0.00, 0.00, 0.40)
179: vdw ( 0.599, 0.238, -0.003) ( 0.599, 0.238, -0.003) ( 0.00, 0.00, 0.00)
179: electro ( -0.111, -0.968, -0.025) ( -0.111, -0.968, -0.025) ( 0.00, 0.00, 0.00)
179: 9 ( 44.803, 3.914, 2.819) ( 44.806, 3.913, 2.731) ( 0.01, 0.03, 3.12)
179: bond ( 27.504, 4.642, -1.536) ( 27.511, 4.648, -1.536) ( 0.02, 0.14, 0.00)
179: angle ( 15.991, 5.308, -0.805) ( 15.993, 5.309, -0.804) ( 0.01, 0.04, 0.01)
179: strbnd ( -0.547, -8.870, 0.817) ( -0.547, -8.870, 0.817) ( 0.03, 0.01, 0.00)
179: torsion ( 0.167, 0.437, 4.249) ( 0.167, 0.437, 4.250) ( 0.00, 0.00, 0.03)
179: oop ( 0.027, 0.073, 0.647) ( 0.022, 0.064, 0.558) ( 0.01, 0.07, 5.77)
179: vdw ( 1.899, 1.622, -0.325) ( 1.899, 1.622, -0.325) ( 0.00, 0.00, 0.00)
179: electro ( -0.238, 0.703, -0.227) ( -0.238, 0.703, -0.227) ( 0.00, 0.00, 0.00)
179: 10 (-30.928, -25.769, -2.929) (-30.914, -25.703, -2.397) ( 0.04, 0.25, 18.16)
179: bond (-33.338, -10.219, 2.044) (-33.333, -10.213, 2.044) ( 0.02, 0.06, 0.00)
179: angle ( 5.728, -6.663, 4.844) ( 5.730, -6.662, 4.844) ( 0.04, 0.03, 0.01)
179: strbnd ( -5.454, -7.832, 0.921) ( -5.455, -7.833, 0.921) ( 0.01, 0.01, 0.00)
179: torsion ( -0.215, -0.970, -8.075) ( -0.215, -0.970, -8.074) ( 0.00, 0.00, 0.01)
179: oop ( -0.036, -0.302, -2.716) ( -0.029, -0.244, -2.185) ( 0.02, 1.75, 19.54)
179: vdw ( 2.593, -1.118, 0.786) ( 2.593, -1.118, 0.786) ( 0.00, 0.00, 0.00)
179: electro ( -0.206, 1.335, -0.734) ( -0.206, 1.335, -0.734) ( 0.00, 0.00, 0.00)
179: 11 (-26.673, -22.301, 4.179) (-26.670, -22.313, 4.011) ( 0.01, 0.05, 4.01)
179: bond ( -1.917, -0.727, -0.074) ( -1.913, -0.722, -0.070) ( 0.20, 0.32, 0.03)
179: angle (-29.136, -26.052, 2.735) (-29.134, -26.050, 2.736) ( 0.01, 0.01, 0.05)
179: strbnd ( 4.010, 7.688, -1.200) ( 4.009, 7.687, -1.200) ( 0.01, 0.02, 0.04)
179: torsion ( 0.015, 0.059, 0.642) ( 0.015, 0.059, 0.642) ( 0.00, 0.00, 0.01)
179: oop ( 0.009, 0.064, 0.656) ( 0.007, 0.046, 0.483) ( 0.00, 0.11, 11.35)
179: vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00)
179: electro ( -0.008, -0.365, 0.812) ( -0.008, -0.365, 0.812) ( 0.00, 0.00, 0.00)
179: 12 ( -2.353, 3.616, -2.204) ( -2.349, 3.623, -2.134) ( 0.16, 0.19, 3.21)
182: 1 ( 3.869, 2.130, -0.620) ( 3.613, 1.990, -0.587) ( 6.61, 6.59, 2.03)
182: bond ( 4.935, -9.109, -1.104) ( 4.935, -9.107, -1.104) ( 0.02, 0.03, 0.01)
182: angle ( -2.548, -2.956, 12.992) ( -2.548, -2.956, 12.993) ( 0.00, 0.00, 0.01)
182: strbnd ( 3.655, -7.443, 0.124) ( 3.655, -7.443, 0.124) ( 0.00, 0.00, 0.00)
182: torsion ( 4.665, 2.461, 0.552) ( 4.665, 2.461, 0.552) ( 0.00, 0.00, 0.00)
182: oop ( 1.651, 0.927, -0.264) ( 1.394, 0.784, -0.232) (15.54, 13.24, 0.84)
182: vdw ( -2.138, 3.876, -4.785) ( -2.138, 3.876, -4.785) ( 0.00, 0.00, 0.00)
182: electro ( -6.351, 14.374, -8.135) ( -6.351, 14.374, -8.135) ( 0.00, 0.00, 0.00)
182: 2 ( 4.195, 1.244, -0.194) ( 3.655, 1.086, -0.159) (12.86, 12.64, 0.68)
182: bond ( 6.117, -25.834, -17.177) ( 6.117, -25.831, -17.166) ( 0.01, 0.01, 0.06)
182: angle ( -9.069, 20.562, 11.811) ( -9.068, 20.564, 11.813) ( 0.00, 0.01, 0.02)
182: strbnd ( -0.570, 2.942, 11.231) ( -0.570, 2.942, 11.229) ( 0.00, 0.01, 0.02)
182: torsion ( 5.123, 1.707, -0.094) ( 5.124, 1.707, -0.094) ( 0.01, 0.00, 0.00)
182: oop ( 3.384, 0.966, -0.184) ( 2.844, 0.804, -0.160) (15.97, 15.69, 0.44)
182: vdw ( -0.760, 1.774, -1.397) ( -0.760, 1.774, -1.397) ( 0.00, 0.00, 0.00)
182: electro ( -0.031, -0.874, -4.384) ( -0.031, -0.874, -4.384) ( 0.00, 0.00, 0.00)
182: 3 (-13.485, -5.099, 2.472) (-12.579, -4.741, 2.343) ( 6.72, 7.01, 5.25)
182: bond ( -0.092, -4.505, 20.203) ( -0.091, -4.501, 20.209) ( 0.01, 0.11, 0.03)
182: angle ( 15.243, -23.754, -22.274) ( 15.243, -23.753, -22.272) ( 0.00, 0.01, 0.01)
182: strbnd ( -1.022, 1.368, 2.985) ( -1.022, 1.367, 2.985) ( 0.02, 0.04, 0.02)
182: torsion (-13.583, -4.422, 0.322) (-13.582, -4.422, 0.322) ( 0.00, 0.00, 0.00)
182: oop ( -6.172, -2.314, 1.085) ( -5.268, -1.962, 0.948) (14.65, 15.20, 12.64)
182: vdw ( -1.549, 6.037, 1.007) ( -1.549, 6.037, 1.007) ( 0.00, 0.00, 0.00)
182: electro ( -6.310, 22.492, -0.857) ( -6.310, 22.492, -0.857) ( 0.00, 0.00, 0.00)
182: 4 ( 0.015, 0.009, -0.021) ( 0.130, 0.041, -0.020) ( 0.18, 0.03, 0.00)
182: bond ( 0.074, -3.835, -13.494) ( 0.074, -3.834, -13.485) ( 0.00, 0.02, 0.06)
182: angle ( 0.976, -3.230, 0.924) ( 0.976, -3.229, 0.924) ( 0.00, 0.02, 0.01)
182: strbnd ( -0.552, 0.029, -7.860) ( -0.552, 0.029, -7.860) ( 0.00, 0.00, 0.00)
182: torsion ( -1.551, -0.406, 0.107) ( -1.551, -0.406, 0.107) ( 0.01, 0.00, 0.00)
182: oop ( -0.503, -0.135, 0.036) ( -0.388, -0.104, 0.028) ( 5.79, 0.41, 0.03)
182: vdw ( 0.515, 2.328, 5.755) ( 0.515, 2.328, 5.755) ( 0.00, 0.01, 0.00)
182: electro ( 1.057, 5.257, 14.512) ( 1.057, 5.257, 14.512) ( 0.00, 0.00, 0.00)
182: 5 ( 5.402, 1.718, -1.674) ( 5.102, 1.621, -1.576) ( 5.55, 5.65, 5.91)
182: bond ( 0.018, 0.073, 0.129) ( 0.018, 0.074, 0.133) ( 0.00, 0.01, 0.05)
182: angle ( -4.844, 9.643, -4.711) ( -4.844, 9.644, -4.711) ( 0.00, 0.01, 0.00)
182: strbnd ( -0.264, 0.055, 0.251) ( -0.264, 0.055, 0.251) ( 0.00, 0.00, 0.00)
182: torsion ( 4.479, 0.424, -0.834) ( 4.479, 0.424, -0.834) ( 0.00, 0.00, 0.00)
182: oop ( 2.303, 0.738, -0.718) ( 2.003, 0.639, -0.623) (13.05, 7.29, 6.82)
182: vdw ( -0.672, 1.547, -1.346) ( -0.672, 1.547, -1.346) ( 0.00, 0.00, 0.00)
182: electro ( 4.382, -10.762, 5.553) ( 4.382, -10.762, 5.553) ( 0.00, 0.00, 0.00)
182: 6 ( -4.199, -1.254, 0.172) ( -3.655, -1.086, 0.159) (12.96, 13.38, 0.22)
182: bond ( -6.118, 25.827, 17.156) ( -6.117, 25.831, 17.166) ( 0.01, 0.01, 0.06)
182: angle ( 9.068, -20.566, -11.815) ( 9.068, -20.564, -11.813) ( 0.00, 0.01, 0.02)
182: strbnd ( 0.570, -2.941, -11.227) ( 0.570, -2.942, -11.229) ( 0.00, 0.01, 0.02)
180: torsion ( -5.151, -1.716, 0.095) ( -5.151, -1.716, 0.095) ( 0.01, 0.00, 0.00)
180: oop ( 0.822, 0.291, 0.005) ( 0.739, 0.246, -0.007) ( 6.84, 1.33, 0.01)
180: vdw ( 0.760, -1.774, 1.397) ( 0.760, -1.774, 1.397) ( 0.00, 0.00, 0.00)
180: electro ( 0.031, 0.874, 4.384) ( 0.031, 0.874, 4.384) ( 0.00, 0.00, 0.00)
180: 7 ( 0.027, -0.054, -0.013) ( 1.051, 0.373, -0.176) ( 2.79, 2.29, 0.21)
180: bond ( 0.090, 4.496, -20.215) ( 0.091, 4.501, -20.209) ( 0.01, 0.11, 0.03)
180: angle (-15.244, 23.751, 22.270) (-15.243, 23.753, 22.272) ( 0.00, 0.01, 0.01)
180: strbnd ( 1.022, -1.367, -2.985) ( 1.022, -1.367, -2.985) ( 0.02, 0.04, 0.02)
180: torsion ( 13.561, 4.422, -0.317) ( 13.562, 4.422, -0.317) ( 0.00, 0.00, 0.00)
180: oop ( -7.262, -2.827, 1.384) ( -6.240, -2.406, 1.213) (14.07, 14.88, 12.33)
180: vdw ( 1.549, -6.037, -1.007) ( 1.549, -6.037, -1.007) ( 0.00, 0.00, 0.00)
180: electro ( 6.310, -22.492, 0.857) ( 6.310, -22.492, 0.857) ( 0.00, 0.00, 0.00)
180: 8 ( 0.007, -0.006, 0.002) ( -0.107, -0.035, 0.019) ( 0.08, 0.02, 0.00)
180: bond ( -0.074, 3.834, 13.477) ( -0.074, 3.834, 13.485) ( 0.00, 0.02, 0.06)
180: angle ( -0.976, 3.229, -0.924) ( -0.976, 3.229, -0.924) ( 0.00, 0.02, 0.01)
180: strbnd ( 0.552, -0.030, 7.860) ( 0.552, -0.029, 7.860) ( 0.00, 0.00, 0.00)
180: torsion ( 1.574, 0.412, -0.108) ( 1.574, 0.412, -0.108) ( 0.01, 0.00, 0.00)
180: oop ( 0.503, 0.135, -0.036) ( 0.388, 0.104, -0.028) ( 5.76, 0.41, 0.03)
180: vdw ( -0.515, -2.328, -5.755) ( -0.515, -2.328, -5.755) ( 0.00, 0.01, 0.00)
180: electro ( -1.057, -5.257, -14.512) ( -1.057, -5.257, -14.512) ( 0.00, 0.00, 0.00)
180: 9 ( -0.019, 0.027, 0.003) ( -0.360, -0.161, 0.046) ( 0.63, 0.51, 0.01)
180: bond ( -4.936, 9.104, 1.104) ( -4.935, 9.107, 1.104) ( 0.02, 0.03, 0.01)
180: angle ( 2.548, 2.956, -12.993) ( 2.548, 2.956, -12.993) ( 0.00, 0.00, 0.01)
180: strbnd ( -3.655, 7.442, -0.124) ( -3.655, 7.443, -0.124) ( 0.00, 0.00, 0.00)
180: torsion ( -4.666, -2.462, -0.552) ( -4.665, -2.461, -0.552) ( 0.00, 0.00, 0.00)
180: oop ( 2.201, 1.235, -0.352) ( 1.859, 1.045, -0.309) (15.54, 15.42, 1.50)
180: vdw ( 2.138, -3.876, 4.785) ( 2.138, -3.876, 4.785) ( 0.00, 0.00, 0.00)
180: electro ( 6.351, -14.374, 8.135) ( 6.351, -14.374, 8.135) ( 0.00, 0.00, 0.00)
180: 10 ( -0.004, 0.002, -0.012) ( -0.404, -0.128, 0.118) ( 0.15, 0.03, 0.16)
180: bond ( -0.018, -0.075, -0.136) ( -0.018, -0.074, -0.133) ( 0.00, 0.01, 0.05)
180: angle ( 4.844, -9.644, 4.710) ( 4.844, -9.644, 4.711) ( 0.00, 0.01, 0.00)
180: strbnd ( 0.264, -0.055, -0.251) ( 0.264, -0.055, -0.251) ( 0.00, 0.00, 0.00)
180: torsion ( -4.455, -0.421, 0.829) ( -4.455, -0.421, 0.829) ( 0.00, 0.00, 0.00)
180: oop ( 3.071, 0.983, -0.957) ( 2.670, 0.852, -0.830) (13.05, 12.95, 12.12)
180: vdw ( 0.672, -1.547, 1.346) ( 0.672, -1.547, 1.346) ( 0.00, 0.00, 0.00)
180: electro ( -4.382, 10.762, -5.553) ( -4.382, 10.762, -5.553) ( 0.00, 0.00, 0.00)
180: ok 16 # gradients
208/229 Test #180: test_ffmmff94_2 .................. Passed 735.92 sec
test 216
Start 216: pytest_smartssym
216: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_smartssym.cmake"
216: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
216: Test timeout computed to be: 1500
216: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu
181: torsion ( 0.044, 1.140, 6.540) ( 0.044, 1.140, 6.541) ( 0.00, 0.01, 0.02)
181: oop ( -0.012, 0.131, 2.561) ( -0.015, 0.116, 2.037) ( 0.00, 0.19, 20.47)
181: vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00)
181: electro ( 0.213, -0.266, -0.210) ( 0.213, -0.266, -0.210) ( 0.00, 0.00, 0.00)
181: 7 ( 12.679, 86.994, -19.032) ( 12.700, 86.952, -19.301) ( 0.17, 0.05, 1.42)
181: bond ( -5.030, 48.598, -6.009) ( -5.023, 48.605, -6.009) ( 0.14, 0.01, 0.00)
181: angle ( 20.610, 38.351, -5.278) ( 20.612, 38.353, -5.277) ( 0.01, 0.01, 0.00)
181: strbnd ( -7.020, 1.621, -1.168) ( -7.021, 1.621, -1.168) ( 0.02, 0.02, 0.01)
181: torsion ( 0.098, -1.110, -6.501) ( 0.098, -1.110, -6.500) ( 0.00, 0.00, 0.01)
181: oop ( 0.002, 0.211, 1.179) ( 0.015, 0.160, 0.909) ( 0.00, 1.08, 22.95)
181: vdw ( 4.021, -0.905, -1.238) ( 4.021, -0.905, -1.238) ( 0.00, 0.00, 0.00)
181: electro ( -0.002, 0.227, -0.017) ( -0.002, 0.227, -0.017) ( 0.00, 0.00, 0.00)
181: 8 ( -0.374, -32.479, 6.496) ( -0.364, -32.472, 6.450) ( 0.39, 0.02, 0.71)
181: bond ( 17.320, -9.193, 0.193) ( 17.327, -9.187, 0.193) ( 0.04, 0.07, 0.00)
181: angle (-21.343, -31.556, 3.930) (-21.342, -31.553, 3.930) ( 0.01, 0.01, 0.00)
181: strbnd ( 3.117, 8.773, -0.540) ( 3.116, 8.771, -0.540) ( 0.03, 0.01, 0.00)
181: torsion ( 0.062, 0.254, 3.026) ( 0.062, 0.254, 3.027) ( 0.00, 0.00, 0.04)
181: oop ( -0.019, -0.027, -0.085) ( -0.016, -0.028, -0.132) ( 0.00, 0.00, 0.40)
181: vdw ( 0.599, 0.238, -0.003) ( 0.599, 0.238, -0.003) ( 0.00, 0.00, 0.00)
181: electro ( -0.111, -0.968, -0.025) ( -0.111, -0.968, -0.025) ( 0.00, 0.00, 0.00)
181: 9 ( 44.803, 3.914, 2.819) ( 44.806, 3.913, 2.731) ( 0.01, 0.03, 3.12)
181: bond ( 27.504, 4.642, -1.536) ( 27.511, 4.648, -1.536) ( 0.02, 0.14, 0.00)
181: angle ( 15.991, 5.308, -0.805) ( 15.993, 5.309, -0.804) ( 0.01, 0.04, 0.01)
181: strbnd ( -0.547, -8.870, 0.817) ( -0.547, -8.870, 0.817) ( 0.03, 0.01, 0.00)
181: torsion ( 0.167, 0.437, 4.249) ( 0.167, 0.437, 4.250) ( 0.00, 0.00, 0.03)
181: oop ( 0.027, 0.073, 0.647) ( 0.022, 0.064, 0.558) ( 0.01, 0.07, 5.77)
181: vdw ( 1.899, 1.622, -0.325) ( 1.899, 1.622, -0.325) ( 0.00, 0.00, 0.00)
181: electro ( -0.238, 0.703, -0.227) ( -0.238, 0.703, -0.227) ( 0.00, 0.00, 0.00)
181: 10 (-30.928, -25.769, -2.929) (-30.914, -25.703, -2.397) ( 0.04, 0.25, 18.16)
181: bond (-33.338, -10.219, 2.044) (-33.333, -10.213, 2.044) ( 0.02, 0.06, 0.00)
181: angle ( 5.728, -6.663, 4.844) ( 5.730, -6.662, 4.844) ( 0.04, 0.03, 0.01)
181: strbnd ( -5.454, -7.832, 0.921) ( -5.455, -7.833, 0.921) ( 0.01, 0.01, 0.00)
181: torsion ( -0.215, -0.970, -8.075) ( -0.215, -0.970, -8.074) ( 0.00, 0.00, 0.01)
181: oop ( -0.036, -0.302, -2.716) ( -0.029, -0.244, -2.185) ( 0.02, 1.75, 19.54)
181: vdw ( 2.593, -1.118, 0.786) ( 2.593, -1.118, 0.786) ( 0.00, 0.00, 0.00)
181: electro ( -0.206, 1.335, -0.734) ( -0.206, 1.335, -0.734) ( 0.00, 0.00, 0.00)
181: 11 (-26.673, -22.301, 4.179) (-26.670, -22.313, 4.011) ( 0.01, 0.05, 4.01)
181: bond ( -1.917, -0.727, -0.074) ( -1.913, -0.722, -0.070) ( 0.20, 0.32, 0.03)
181: angle (-29.136, -26.052, 2.735) (-29.134, -26.050, 2.736) ( 0.01, 0.01, 0.05)
181: strbnd ( 4.010, 7.688, -1.200) ( 4.009, 7.687, -1.200) ( 0.01, 0.02, 0.04)
181: torsion ( 0.015, 0.059, 0.642) ( 0.015, 0.059, 0.642) ( 0.00, 0.00, 0.01)
181: oop ( 0.009, 0.064, 0.656) ( 0.007, 0.046, 0.483) ( 0.00, 0.11, 11.35)
181: vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00)
181: electro ( -0.008, -0.365, 0.812) ( -0.008, -0.365, 0.812) ( 0.00, 0.00, 0.00)
181: 12 ( -2.353, 3.616, -2.204) ( -2.349, 3.623, -2.134) ( 0.16, 0.19, 3.21)
182: torsion ( -5.124, -1.707, 0.094) ( -5.124, -1.707, 0.094) ( 0.01, 0.00, 0.00)
182: oop ( -3.387, -0.966, 0.184) ( -2.844, -0.804, 0.160) (16.04, 15.71, 0.44)
182: vdw ( 0.760, -1.774, 1.397) ( 0.760, -1.774, 1.397) ( 0.00, 0.00, 0.00)
182: electro ( 0.031, 0.874, 4.384) ( 0.031, 0.874, 4.384) ( 0.00, 0.00, 0.00)
182: 7 ( 13.481, 5.087, -2.487) ( 12.579, 4.741, -2.343) ( 6.69, 6.79, 5.82)
182: bond ( 0.090, 4.496, -20.215) ( 0.091, 4.501, -20.209) ( 0.01, 0.11, 0.03)
182: angle (-15.244, 23.751, 22.270) (-15.243, 23.753, 22.272) ( 0.00, 0.01, 0.01)
182: strbnd ( 1.022, -1.367, -2.985) ( 1.022, -1.367, -2.985) ( 0.02, 0.04, 0.02)
182: torsion ( 13.582, 4.422, -0.322) ( 13.582, 4.422, -0.322) ( 0.00, 0.00, 0.00)
182: oop ( 6.172, 2.314, -1.085) ( 5.268, 1.962, -0.948) (14.64, 15.20, 12.65)
182: vdw ( 1.549, -6.037, -1.007) ( 1.549, -6.037, -1.007) ( 0.00, 0.00, 0.00)
182: electro ( 6.310, -22.492, 0.857) ( 6.310, -22.492, 0.857) ( 0.00, 0.00, 0.00)
182: 8 ( -0.016, -0.012, 0.004) ( -0.130, -0.041, 0.020) ( 0.18, 0.04, 0.01)
182: bond ( -0.074, 3.834, 13.477) ( -0.074, 3.834, 13.485) ( 0.00, 0.02, 0.06)
182: angle ( -0.976, 3.229, -0.924) ( -0.976, 3.229, -0.924) ( 0.00, 0.02, 0.01)
182: strbnd ( 0.552, -0.030, 7.860) ( 0.552, -0.029, 7.860) ( 0.00, 0.00, 0.00)
182: torsion ( 1.551, 0.406, -0.107) ( 1.551, 0.406, -0.107) ( 0.01, 0.00, 0.00)
182: oop ( 0.503, 0.135, -0.036) ( 0.388, 0.104, -0.028) ( 5.76, 0.41, 0.03)
182: vdw ( -0.515, -2.328, -5.755) ( -0.515, -2.328, -5.755) ( 0.00, 0.01, 0.00)
182: electro ( -1.057, -5.257, -14.512) ( -1.057, -5.257, -14.512) ( 0.00, 0.00, 0.00)
182: 9 ( -3.870, -2.135, 0.618) ( -3.613, -1.990, 0.587) ( 6.65, 6.81, 1.92)
182: bond ( -4.936, 9.104, 1.104) ( -4.935, 9.107, 1.104) ( 0.02, 0.03, 0.01)
182: angle ( 2.548, 2.956, -12.993) ( 2.548, 2.956, -12.993) ( 0.00, 0.00, 0.01)
182: strbnd ( -3.655, 7.442, -0.124) ( -3.655, 7.443, -0.124) ( 0.00, 0.00, 0.00)
182: torsion ( -4.666, -2.462, -0.552) ( -4.665, -2.461, -0.552) ( 0.00, 0.00, 0.00)
182: oop ( -1.651, -0.927, 0.264) ( -1.394, -0.784, 0.232) (15.54, 13.24, 0.84)
182: vdw ( 2.138, -3.876, 4.785) ( 2.138, -3.876, 4.785) ( 0.00, 0.00, 0.00)
182: electro ( 6.351, -14.374, 8.135) ( 6.351, -14.374, 8.135) ( 0.00, 0.00, 0.00)
182: 10 ( -5.402, -1.721, 1.667) ( -5.102, -1.621, 1.576) ( 5.57, 5.84, 5.47)
182: bond ( -0.018, -0.075, -0.136) ( -0.018, -0.074, -0.133) ( 0.00, 0.01, 0.05)
182: angle ( 4.844, -9.644, 4.710) ( 4.844, -9.644, 4.711) ( 0.00, 0.01, 0.00)
182: strbnd ( 0.264, -0.055, -0.251) ( 0.264, -0.055, -0.251) ( 0.00, 0.00, 0.00)
182: torsion ( -4.480, -0.424, 0.834) ( -4.479, -0.424, 0.834) ( 0.00, 0.00, 0.00)
182: oop ( -2.303, -0.738, 0.718) ( -2.003, -0.639, 0.623) (13.05, 7.29, 6.82)
182: vdw ( 0.672, -1.547, 1.346) ( 0.672, -1.547, 1.346) ( 0.00, 0.00, 0.00)
182: electro ( -4.382, 10.762, -5.553) ( -4.382, 10.762, -5.553) ( 0.00, 0.00, 0.00)
182: ok 16 # gradients
209/229 Test #182: test_ffmmff94_4 .................. Passed 738.73 sec
test 217
Start 217: pytest_fastsearch
217: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_fastsearch.cmake"
217: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
217: Test timeout computed to be: 1500
217: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu
217: .
217: ----------------------------------------------------------------------
217: Ran 1 test in 0.932s
217:
217: OK
217:
210/229 Test #217: pytest_fastsearch ................ Passed 1.59 sec
test 218
Start 218: pytest_distgeom
218: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_distgeom.cmake"
218: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
218: Test timeout computed to be: 1500
218: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu
179: bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00)
179: angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00)
179: strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00)
179: torsion ( -0.026, -0.127, -1.856) ( -0.026, -0.127, -1.856) ( 0.00, 0.00, 0.02)
179: oop ( -0.003, -0.017, -0.242) ( -0.002, -0.012, -0.171) ( 0.00, 0.01, 1.70)
179: vdw ( 0.644, 0.265, -0.021) ( 0.644, 0.265, -0.021) ( 0.00, 0.00, 0.00)
179: electro ( 0.688, -0.147, 0.070) ( 0.688, -0.147, 0.070) ( 0.00, 0.00, 0.00)
179: 13 ( -2.636, -4.315, -0.527) ( -2.633, -4.310, -0.502) ( 0.12, 0.11, 1.28)
179: bond ( -1.376, 1.267, -0.103) ( -1.374, 1.269, -0.103) ( 0.15, 0.14, 0.00)
179: angle ( -4.815, -5.170, 0.545) ( -4.815, -5.170, 0.545) ( 0.01, 0.01, 0.00)
179: strbnd ( 1.880, 0.883, -0.174) ( 1.880, 0.883, -0.174) ( 0.00, 0.00, 0.00)
179: torsion ( -0.019, -0.089, -0.837) ( -0.019, -0.089, -0.837) ( 0.00, 0.00, 0.03)
179: oop ( -0.002, -0.010, -0.098) ( -0.002, -0.008, -0.074) ( 0.00, 0.00, 0.23)
179: vdw ( 1.159, -0.292, -0.017) ( 1.159, -0.292, -0.017) ( 0.00, 0.00, 0.00)
179: electro ( 0.537, -0.904, 0.158) ( 0.537, -0.904, 0.158) ( 0.00, 0.00, 0.00)
179: 14 ( 26.387, 19.947, 15.099) ( 26.412, 20.010, 15.009) ( 0.09, 0.32, 0.60)
179: bond ( 2.000, 0.807, 0.393) ( 2.004, 0.812, 0.397) ( 0.19, 0.36, 0.17)
179: angle ( 29.017, 24.625, 15.667) ( 29.019, 24.627, 15.669) ( 0.01, 0.01, 0.01)
179: strbnd ( -3.684, -7.464, -4.429) ( -3.685, -7.465, -4.430) ( 0.02, 0.01, 0.02)
179: torsion ( -0.089, -0.284, 0.463) ( -0.089, -0.284, 0.463) ( 0.00, 0.00, 0.01)
179: oop ( -0.074, -0.220, 0.362) ( -0.055, -0.162, 0.267) ( 0.14, 1.28, 3.46)
179: vdw ( -0.663, 2.502, 1.775) ( -0.663, 2.502, 1.775) ( 0.00, 0.00, 0.00)
179: electro ( -0.120, -0.020, 0.867) ( -0.120, -0.020, 0.867) ( 0.00, 0.00, 0.00)
179: 15 ( 2.734, -4.218, -1.241) ( 2.755, -4.158, -1.336) ( 0.79, 1.41, 7.69)
179: bond ( 1.169, 0.545, 0.557) ( 1.172, 0.545, 0.558) ( 0.23, 0.03, 0.03)
179: angle ( 3.953, -5.603, -2.827) ( 3.953, -5.602, -2.827) ( 0.00, 0.01, 0.00)
179: strbnd ( -0.998, 1.310, 0.666) ( -0.998, 1.310, 0.666) ( 0.00, 0.00, 0.00)
179: torsion ( -0.049, -0.169, 0.268) ( -0.049, -0.169, 0.269) ( 0.00, 0.00, 0.01)
179: oop ( -0.064, -0.204, 0.334) ( -0.045, -0.145, 0.237) ( 0.12, 1.19, 3.22)
179: vdw ( -0.604, -0.224, -0.242) ( -0.604, -0.224, -0.242) ( 0.00, 0.00, 0.00)
179: electro ( -0.672, 0.127, 0.003) ( -0.672, 0.127, 0.003) ( 0.00, 0.00, 0.00)
179: 16 ( 2.391, 3.742, 2.202) ( 2.389, 3.731, 2.224) ( 0.08, 0.30, 0.99)
179: bond ( 1.377, -1.119, -0.400) ( 1.379, -1.118, -0.400) ( 0.16, 0.13, 0.01)
179: angle ( 4.447, 4.280, 3.375) ( 4.447, 4.280, 3.375) ( 0.01, 0.01, 0.01)
179: strbnd ( -1.774, -0.686, -0.825) ( -1.774, -0.686, -0.825) ( 0.00, 0.00, 0.00)
179: torsion ( 0.054, 0.148, -0.229) ( 0.054, 0.148, -0.229) ( 0.00, 0.00, 0.01)
179: oop ( 0.018, 0.053, -0.087) ( 0.013, 0.040, -0.065) ( 0.01, 0.07, 0.18)
179: vdw ( -1.150, 0.297, -0.072) ( -1.149, 0.297, -0.072) ( 0.00, 0.00, 0.00)
179: electro ( -0.582, 0.770, 0.440) ( -0.582, 0.770, 0.440) ( 0.00, 0.00, 0.00)
179: 17 ( 12.700, 29.735, 18.160) ( 12.714, 29.776, 18.099) ( 0.11, 0.14, 0.34)
179: bond ( -3.169, 26.110, 15.008) ( -3.169, 26.113, 15.009) ( 0.01, 0.01, 0.01)
179: angle ( 14.067, 0.347, 2.366) ( 14.068, 0.347, 2.366) ( 0.01, 0.00, 0.00)
179: strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00)
179: torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01)
179: oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81)
183: 1 ( -1.742, 28.428, 11.907) ( -1.764, 28.344, 12.060) ( 1.23, 0.30, 1.28)
183: bond (-17.707, 8.335, 2.191) (-17.700, 8.340, 2.193) ( 0.04, 0.06, 0.09)
183: angle ( 17.323, 25.618, 18.944) ( 17.325, 25.620, 18.945) ( 0.01, 0.01, 0.00)
183: strbnd ( -1.493, -7.945, -5.133) ( -1.494, -7.946, -5.134) ( 0.06, 0.01, 0.00)
183: torsion ( 0.601, 2.014, -3.362) ( 0.601, 2.014, -3.362) ( 0.00, 0.01, 0.02)
183: oop ( 0.117, 0.376, -0.635) ( 0.088, 0.286, -0.485) ( 0.35, 3.38, 9.52)
183: vdw ( -0.601, -0.190, -0.199) ( -0.601, -0.190, -0.199) ( 0.00, 0.00, 0.00)
183: electro ( 0.018, 0.220, 0.101) ( 0.018, 0.220, 0.101) ( 0.00, 0.00, 0.00)
183: 2 (-43.349, -2.957, -5.099) (-43.316, -2.878, -5.218) ( 0.08, 2.69, 2.34)
183: bond (-26.717, -2.707, -7.585) (-26.711, -2.702, -7.583) ( 0.02, 0.19, 0.02)
183: angle (-14.462, -4.144, -5.035) (-14.460, -4.143, -5.035) ( 0.01, 0.04, 0.01)
183: strbnd ( 0.308, 7.811, 4.693) ( 0.308, 7.811, 4.693) ( 0.01, 0.01, 0.01)
183: torsion ( -0.735, -2.026, 3.413) ( -0.735, -2.026, 3.414) ( 0.00, 0.02, 0.03)
183: oop ( -0.154, -0.448, 0.744) ( -0.128, -0.375, 0.621) ( 0.40, 3.28, 9.11)
183: vdw ( -1.663, -1.307, -1.215) ( -1.663, -1.307, -1.215) ( 0.00, 0.00, 0.00)
183: electro ( 0.073, -0.137, -0.114) ( 0.073, -0.137, -0.114) ( 0.00, 0.00, 0.00)
183: 3 ( 26.528, 25.489, 14.637) ( 26.499, 25.389, 14.815) ( 0.11, 0.39, 1.22)
183: bond ( 32.244, 7.181, 11.384) ( 32.249, 7.186, 11.386) ( 0.02, 0.06, 0.02)
183: angle ( -9.397, 6.895, 4.311) ( -9.395, 6.897, 4.311) ( 0.02, 0.02, 0.02)
183: strbnd ( 5.047, 6.760, 5.135) ( 5.046, 6.759, 5.135) ( 0.01, 0.01, 0.00)
183: torsion ( 1.173, 3.527, -5.707) ( 1.173, 3.527, -5.706) ( 0.00, 0.01, 0.01)
183: oop ( 0.194, 0.561, -0.910) ( 0.158, 0.454, -0.735) ( 0.69, 5.96, 15.93)
183: vdw ( -2.822, 0.795, 0.719) ( -2.822, 0.795, 0.719) ( 0.00, 0.00, 0.00)
183: electro ( 0.089, -0.229, -0.294) ( 0.089, -0.229, -0.294) ( 0.00, 0.00, 0.00)
183: 4 ( 30.352, 2.828, 6.301) ( 30.363, 2.860, 6.551) ( 0.04, 1.11, 3.98)
183: bond ( 44.923, 3.054, 10.850) ( 44.929, 3.058, 10.852) ( 0.01, 0.15, 0.02)
183: angle (-11.137, 3.853, 1.631) (-11.135, 3.855, 1.632) ( 0.02, 0.05, 0.04)
183: strbnd ( -0.803, -4.122, -2.305) ( -0.804, -4.123, -2.306) ( 0.08, 0.01, 0.01)
183: torsion ( -0.049, -0.229, -1.535) ( -0.049, -0.229, -1.535) ( 0.00, 0.01, 0.05)
183: oop ( -0.023, -0.118, -0.821) ( -0.020, -0.093, -0.574) ( 0.01, 0.29, 20.32)
183: vdw ( -2.511, 0.309, -1.489) ( -2.511, 0.309, -1.489) ( 0.00, 0.00, 0.00)
183: electro ( -0.048, 0.082, -0.029) ( -0.048, 0.082, -0.029) ( 0.00, 0.00, 0.00)
183: 5 ( -7.959, -75.966, -41.392) ( -7.969, -76.008, -41.306) ( 0.13, 0.05, 0.21)
183: bond ( 8.045, -42.089, -24.804) ( 8.052, -42.083, -24.802) ( 0.09, 0.01, 0.01)
183: angle (-16.828, -30.092, -21.409) (-16.826, -30.090, -21.409) ( 0.01, 0.01, 0.00)
183: strbnd ( 5.512, -1.560, 0.571) ( 5.511, -1.560, 0.570) ( 0.02, 0.01, 0.01)
183: torsion ( -1.167, -3.866, 6.122) ( -1.167, -3.866, 6.123) ( 0.00, 0.01, 0.01)
183: oop ( 0.067, 0.201, -0.328) ( 0.049, 0.152, -0.246) ( 0.12, 0.98, 2.70)
183: vdw ( -3.591, 1.489, -1.515) ( -3.591, 1.489, -1.515) ( 0.00, 0.00, 0.00)
183: electro ( 0.003, -0.050, -0.029) ( 0.003, -0.050, -0.029) ( 0.00, 0.00, 0.00)
183: 6 (-30.275, -4.989, 10.254) (-30.271, -4.995, 9.731) ( 0.01, 0.12, 5.10)
183: bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01)
183: angle ( 11.582, -5.904, 1.352) ( 11.584, -5.902, 1.352) ( 0.02, 0.04, 0.01)
183: strbnd ( 1.321, 5.298, 0.111) ( 1.319, 5.297, 0.111) ( 0.08, 0.01, 0.00)
216: /usr/lib/python3.11/subprocess.py:1008: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used
216: self.stdin = io.open(p2cwrite, 'wb', bufsize)
216: /usr/lib/python3.11/subprocess.py:1014: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used
216: self.stdout = io.open(c2pread, 'rb', bufsize)
216: /usr/lib/python3.11/subprocess.py:1019: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used
216: self.stderr = io.open(errread, 'rb', bufsize)
216: ....
216: ----------------------------------------------------------------------
216: Ran 4 tests in 14.469s
216:
216: OK
216:
211/229 Test #216: pytest_smartssym ................. Passed 15.19 sec
test 219
Start 219: pytest_unique
219: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_unique.cmake"
219: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
219: Test timeout computed to be: 1500
219: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu
181: bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00)
181: angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00)
181: strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00)
181: torsion ( -0.026, -0.127, -1.856) ( -0.026, -0.127, -1.856) ( 0.00, 0.00, 0.02)
181: oop ( -0.003, -0.017, -0.242) ( -0.002, -0.012, -0.171) ( 0.00, 0.01, 1.70)
181: vdw ( 0.644, 0.265, -0.021) ( 0.644, 0.265, -0.021) ( 0.00, 0.00, 0.00)
181: electro ( 0.688, -0.147, 0.070) ( 0.688, -0.147, 0.070) ( 0.00, 0.00, 0.00)
181: 13 ( -2.636, -4.315, -0.527) ( -2.633, -4.310, -0.502) ( 0.12, 0.11, 1.28)
181: bond ( -1.376, 1.267, -0.103) ( -1.374, 1.269, -0.103) ( 0.15, 0.14, 0.00)
181: angle ( -4.815, -5.170, 0.545) ( -4.815, -5.170, 0.545) ( 0.01, 0.01, 0.00)
181: strbnd ( 1.880, 0.883, -0.174) ( 1.880, 0.883, -0.174) ( 0.00, 0.00, 0.00)
181: torsion ( -0.019, -0.089, -0.837) ( -0.019, -0.089, -0.837) ( 0.00, 0.00, 0.03)
181: oop ( -0.002, -0.010, -0.098) ( -0.002, -0.008, -0.074) ( 0.00, 0.00, 0.23)
181: vdw ( 1.159, -0.292, -0.017) ( 1.159, -0.292, -0.017) ( 0.00, 0.00, 0.00)
181: electro ( 0.537, -0.904, 0.158) ( 0.537, -0.904, 0.158) ( 0.00, 0.00, 0.00)
181: 14 ( 26.387, 19.947, 15.099) ( 26.412, 20.010, 15.009) ( 0.09, 0.32, 0.60)
181: bond ( 2.000, 0.807, 0.393) ( 2.004, 0.812, 0.397) ( 0.19, 0.36, 0.17)
181: angle ( 29.017, 24.625, 15.667) ( 29.019, 24.627, 15.669) ( 0.01, 0.01, 0.01)
181: strbnd ( -3.684, -7.464, -4.429) ( -3.685, -7.465, -4.430) ( 0.02, 0.01, 0.02)
181: torsion ( -0.089, -0.284, 0.463) ( -0.089, -0.284, 0.463) ( 0.00, 0.00, 0.01)
181: oop ( -0.074, -0.220, 0.362) ( -0.055, -0.162, 0.267) ( 0.14, 1.28, 3.46)
181: vdw ( -0.663, 2.502, 1.775) ( -0.663, 2.502, 1.775) ( 0.00, 0.00, 0.00)
181: electro ( -0.120, -0.020, 0.867) ( -0.120, -0.020, 0.867) ( 0.00, 0.00, 0.00)
181: 15 ( 2.734, -4.218, -1.241) ( 2.755, -4.158, -1.336) ( 0.79, 1.41, 7.69)
181: bond ( 1.169, 0.545, 0.557) ( 1.172, 0.545, 0.558) ( 0.23, 0.03, 0.03)
181: angle ( 3.953, -5.603, -2.827) ( 3.953, -5.602, -2.827) ( 0.00, 0.01, 0.00)
181: strbnd ( -0.998, 1.310, 0.666) ( -0.998, 1.310, 0.666) ( 0.00, 0.00, 0.00)
181: torsion ( -0.049, -0.169, 0.268) ( -0.049, -0.169, 0.269) ( 0.00, 0.00, 0.01)
181: oop ( -0.064, -0.204, 0.334) ( -0.045, -0.145, 0.237) ( 0.12, 1.19, 3.22)
181: vdw ( -0.604, -0.224, -0.242) ( -0.604, -0.224, -0.242) ( 0.00, 0.00, 0.00)
181: electro ( -0.672, 0.127, 0.003) ( -0.672, 0.127, 0.003) ( 0.00, 0.00, 0.00)
181: 16 ( 2.391, 3.742, 2.202) ( 2.389, 3.731, 2.224) ( 0.08, 0.30, 0.99)
181: bond ( 1.377, -1.119, -0.400) ( 1.379, -1.118, -0.400) ( 0.16, 0.13, 0.01)
181: angle ( 4.447, 4.280, 3.375) ( 4.447, 4.280, 3.375) ( 0.01, 0.01, 0.01)
181: strbnd ( -1.774, -0.686, -0.825) ( -1.774, -0.686, -0.825) ( 0.00, 0.00, 0.00)
181: torsion ( 0.054, 0.148, -0.229) ( 0.054, 0.148, -0.229) ( 0.00, 0.00, 0.01)
181: oop ( 0.018, 0.053, -0.087) ( 0.013, 0.040, -0.065) ( 0.01, 0.07, 0.18)
181: vdw ( -1.150, 0.297, -0.072) ( -1.149, 0.297, -0.072) ( 0.00, 0.00, 0.00)
181: electro ( -0.582, 0.770, 0.440) ( -0.582, 0.770, 0.440) ( 0.00, 0.00, 0.00)
181: 17 ( 12.700, 29.735, 18.160) ( 12.714, 29.776, 18.099) ( 0.11, 0.14, 0.34)
181: bond ( -3.169, 26.110, 15.008) ( -3.169, 26.113, 15.009) ( 0.01, 0.01, 0.01)
181: angle ( 14.067, 0.347, 2.366) ( 14.068, 0.347, 2.366) ( 0.01, 0.00, 0.00)
181: strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00)
181: torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01)
181: oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81)
219: /usr/lib/python3.11/subprocess.py:1008: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used
219: self.stdin = io.open(p2cwrite, 'wb', bufsize)
219: /usr/lib/python3.11/subprocess.py:1014: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used
219: self.stdout = io.open(c2pread, 'rb', bufsize)
219: /usr/lib/python3.11/subprocess.py:1019: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used
219: self.stderr = io.open(errread, 'rb', bufsize)
219: .
219: ----------------------------------------------------------------------
219: Ran 1 test in 3.118s
219:
219: OK
219:
212/229 Test #219: pytest_unique .................... Passed 3.84 sec
test 220
Start 220: pytest_kekule
220: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_kekule.cmake"
220: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
220: Test timeout computed to be: 1500
220: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu
220: /usr/lib/python3.11/subprocess.py:1008: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used
220: self.stdin = io.open(p2cwrite, 'wb', bufsize)
220: /usr/lib/python3.11/subprocess.py:1014: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used
220: self.stdout = io.open(c2pread, 'rb', bufsize)
220: /usr/lib/python3.11/subprocess.py:1019: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used
220: self.stderr = io.open(errread, 'rb', bufsize)
220: ...
220: ----------------------------------------------------------------------
220: Ran 3 tests in 7.080s
220:
220: OK
220:
213/229 Test #220: pytest_kekule .................... Passed 7.73 sec
test 221
Start 221: pytest_pdbformat
221: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_pdbformat.cmake"
221: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
221: Test timeout computed to be: 1500
221: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu
221: /usr/lib/python3.11/subprocess.py:1008: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used
221: self.stdin = io.open(p2cwrite, 'wb', bufsize)
221: /usr/lib/python3.11/subprocess.py:1014: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used
221: self.stdout = io.open(c2pread, 'rb', bufsize)
221: /usr/lib/python3.11/subprocess.py:1019: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used
221: self.stderr = io.open(errread, 'rb', bufsize)
221: .
221: ----------------------------------------------------------------------
221: Ran 1 test in 0.437s
221:
221: OK
221:
214/229 Test #221: pytest_pdbformat ................. Passed 1.08 sec
test 222
Start 222: pytest_RInChI
222: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_RInChI.cmake"
222: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
222: Test timeout computed to be: 1500
222: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu
179: vdw ( -0.563, -0.467, -0.562) ( -0.563, -0.467, -0.562) ( 0.00, 0.00, 0.00)
179: electro ( 2.460, 0.686, 0.523) ( 2.460, 0.686, 0.523) ( 0.00, 0.00, 0.00)
179: 18 (-16.599, -32.980, 10.375) (-16.606, -32.943, 10.559) ( 0.04, 0.11, 1.78)
179: bond ( 1.321, -29.709, 5.246) ( 1.321, -29.705, 5.247) ( 0.01, 0.01, 0.01)
179: angle (-16.050, -0.489, 1.274) (-16.050, -0.489, 1.274) ( 0.01, 0.00, 0.00)
179: strbnd ( 0.072, -3.233, 0.861) ( 0.072, -3.233, 0.861) ( 0.00, 0.00, 0.00)
179: torsion ( -0.052, 0.751, 4.265) ( -0.052, 0.751, 4.266) ( 0.00, 0.00, 0.00)
179: oop ( 0.009, -0.150, -0.851) ( 0.001, -0.118, -0.667) ( 0.01, 0.48, 15.66)
179: vdw ( 0.603, 0.572, -0.221) ( 0.603, 0.572, -0.221) ( 0.00, 0.00, 0.00)
179: electro ( -2.501, -0.722, -0.200) ( -2.501, -0.722, -0.200) ( 0.00, 0.00, 0.00)
179: 19 ( -9.549, -16.055, -9.499) ( -9.547, -16.054, -9.498) ( 0.02, 0.01, 0.01)
179: bond ( 6.549, -6.489, -5.236) ( 6.550, -6.488, -5.235) ( 0.02, 0.02, 0.02)
179: angle (-15.891, -11.333, -5.837) (-15.890, -11.333, -5.837) ( 0.00, 0.00, 0.01)
179: strbnd ( -1.046, 0.503, 0.436) ( -1.046, 0.503, 0.436) ( 0.00, 0.00, 0.00)
179: torsion ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 0.839, 1.264, 1.139) ( 0.839, 1.264, 1.139) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 20 ( -6.872, -6.628, -8.449) ( -6.870, -6.627, -8.448) ( 0.02, 0.01, 0.02)
179: bond ( -7.287, 3.445, -8.054) ( -7.286, 3.445, -8.052) ( 0.02, 0.01, 0.02)
179: angle ( -1.156, -10.327, -3.372) ( -1.156, -10.326, -3.372) ( 0.02, 0.01, 0.01)
179: strbnd ( 1.415, -1.060, 1.430) ( 1.415, -1.060, 1.430) ( 0.00, 0.00, 0.00)
179: torsion ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 0.156, 1.313, 1.547) ( 0.156, 1.313, 1.547) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 21 ( -5.154, -11.419, -3.897) ( -5.153, -11.418, -3.895) ( 0.02, 0.01, 0.04)
179: bond ( -5.951, -7.142, 6.246) ( -5.950, -7.141, 6.247) ( 0.02, 0.02, 0.02)
179: angle ( -0.744, -6.990, -8.698) ( -0.743, -6.990, -8.698) ( 0.02, 0.00, 0.01)
179: strbnd ( 1.377, 1.441, -1.809) ( 1.377, 1.441, -1.809) ( 0.00, 0.00, 0.00)
179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 0.163, 1.273, 0.365) ( 0.163, 1.273, 0.365) ( 0.00, 0.00, 0.00)
179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 22 ( 6.707, 14.950, -4.095) ( 6.709, 14.951, -4.094) ( 0.04, 0.00, 0.03)
179: bond ( 10.180, 0.038, -5.182) ( 10.183, 0.038, -5.181) ( 0.02, 0.00, 0.01)
179: angle ( -0.643, 16.864, -1.139) ( -0.642, 16.864, -1.139) ( 0.01, 0.00, 0.03)
179: strbnd ( -2.565, 0.430, 1.327) ( -2.565, 0.430, 1.327) ( 0.00, 0.00, 0.00)
179: torsion ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -0.266, -2.382, 0.899) ( -0.266, -2.382, 0.899) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 23 ( 7.712, 7.044, 4.929) ( 7.712, 7.045, 4.931) ( 0.01, 0.01, 0.05)
179: bond ( 2.115, 4.636, 9.930) ( 2.115, 4.637, 9.932) ( 0.01, 0.01, 0.02)
183: torsion ( 0.044, 1.140, 6.540) ( 0.044, 1.140, 6.541) ( 0.00, 0.01, 0.02)
183: oop ( -0.012, 0.131, 2.561) ( -0.015, 0.116, 2.037) ( 0.00, 0.19, 20.47)
183: vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00)
183: electro ( 0.053, -0.066, -0.053) ( 0.053, -0.066, -0.053) ( 0.00, 0.00, 0.00)
183: 7 ( 12.681, 86.824, -19.019) ( 12.702, 86.782, -19.289) ( 0.17, 0.05, 1.42)
183: bond ( -5.030, 48.598, -6.009) ( -5.023, 48.605, -6.009) ( 0.14, 0.01, 0.00)
183: angle ( 20.610, 38.351, -5.278) ( 20.612, 38.353, -5.277) ( 0.01, 0.01, 0.00)
183: strbnd ( -7.020, 1.621, -1.168) ( -7.021, 1.621, -1.168) ( 0.02, 0.02, 0.01)
183: torsion ( 0.098, -1.110, -6.501) ( 0.098, -1.110, -6.500) ( 0.00, 0.00, 0.01)
183: oop ( 0.002, 0.211, 1.179) ( 0.015, 0.160, 0.909) ( 0.00, 1.08, 22.95)
183: vdw ( 4.021, -0.905, -1.238) ( 4.021, -0.905, -1.238) ( 0.00, 0.00, 0.00)
183: electro ( -0.001, 0.057, -0.004) ( -0.001, 0.057, -0.004) ( 0.00, 0.00, 0.00)
183: 8 ( -0.291, -31.753, 6.515) ( -0.281, -31.746, 6.468) ( 0.30, 0.02, 0.71)
183: bond ( 17.320, -9.193, 0.193) ( 17.327, -9.187, 0.193) ( 0.04, 0.07, 0.00)
183: angle (-21.343, -31.556, 3.930) (-21.342, -31.553, 3.930) ( 0.01, 0.01, 0.00)
183: strbnd ( 3.117, 8.773, -0.540) ( 3.116, 8.771, -0.540) ( 0.03, 0.01, 0.00)
183: torsion ( 0.062, 0.254, 3.026) ( 0.062, 0.254, 3.027) ( 0.00, 0.00, 0.04)
183: oop ( -0.019, -0.027, -0.085) ( -0.016, -0.028, -0.132) ( 0.00, 0.00, 0.40)
183: vdw ( 0.599, 0.238, -0.003) ( 0.599, 0.238, -0.003) ( 0.00, 0.00, 0.00)
183: electro ( -0.028, -0.242, -0.006) ( -0.028, -0.242, -0.006) ( 0.00, 0.00, 0.00)
183: 9 ( 44.982, 3.387, 2.990) ( 44.985, 3.386, 2.902) ( 0.01, 0.03, 2.94)
183: bond ( 27.504, 4.642, -1.536) ( 27.511, 4.648, -1.536) ( 0.02, 0.14, 0.00)
183: angle ( 15.991, 5.308, -0.805) ( 15.993, 5.309, -0.804) ( 0.01, 0.04, 0.01)
183: strbnd ( -0.547, -8.870, 0.817) ( -0.547, -8.870, 0.817) ( 0.03, 0.01, 0.00)
183: torsion ( 0.167, 0.437, 4.249) ( 0.167, 0.437, 4.250) ( 0.00, 0.00, 0.03)
183: oop ( 0.027, 0.073, 0.647) ( 0.022, 0.064, 0.558) ( 0.01, 0.07, 5.77)
183: vdw ( 1.899, 1.622, -0.325) ( 1.899, 1.622, -0.325) ( 0.00, 0.00, 0.00)
183: electro ( -0.060, 0.176, -0.057) ( -0.060, 0.176, -0.057) ( 0.00, 0.00, 0.00)
183: 10 (-30.774, -26.770, -2.379) (-30.760, -26.705, -1.847) ( 0.04, 0.25, 22.36)
183: bond (-33.338, -10.219, 2.044) (-33.333, -10.213, 2.044) ( 0.02, 0.06, 0.00)
183: angle ( 5.728, -6.663, 4.844) ( 5.730, -6.662, 4.844) ( 0.04, 0.03, 0.01)
183: strbnd ( -5.454, -7.832, 0.921) ( -5.455, -7.833, 0.921) ( 0.01, 0.01, 0.00)
183: torsion ( -0.215, -0.970, -8.075) ( -0.215, -0.970, -8.074) ( 0.00, 0.00, 0.01)
183: oop ( -0.036, -0.302, -2.716) ( -0.029, -0.244, -2.185) ( 0.02, 1.75, 19.54)
183: vdw ( 2.593, -1.118, 0.786) ( 2.593, -1.118, 0.786) ( 0.00, 0.00, 0.00)
183: electro ( -0.051, 0.334, -0.183) ( -0.051, 0.334, -0.183) ( 0.00, 0.00, 0.00)
183: 11 (-26.667, -22.028, 3.570) (-26.663, -22.040, 3.403) ( 0.01, 0.05, 4.70)
183: bond ( -1.917, -0.727, -0.074) ( -1.913, -0.722, -0.070) ( 0.20, 0.32, 0.03)
183: angle (-29.136, -26.052, 2.735) (-29.134, -26.050, 2.736) ( 0.01, 0.01, 0.05)
183: strbnd ( 4.010, 7.688, -1.200) ( 4.009, 7.687, -1.200) ( 0.01, 0.02, 0.04)
183: torsion ( 0.015, 0.059, 0.642) ( 0.015, 0.059, 0.642) ( 0.00, 0.00, 0.01)
183: oop ( 0.009, 0.064, 0.656) ( 0.007, 0.046, 0.483) ( 0.00, 0.11, 11.35)
183: vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00)
183: electro ( -0.002, -0.091, 0.203) ( -0.002, -0.091, 0.203) ( 0.00, 0.00, 0.00)
183: 12 ( -2.870, 3.726, -2.257) ( -2.866, 3.733, -2.186) ( 0.13, 0.18, 3.13)
179: angle ( 6.274, 3.725, -3.075) ( 6.274, 3.725, -3.075) ( 0.01, 0.01, 0.00)
179: strbnd ( -0.199, -0.342, -1.642) ( -0.199, -0.342, -1.642) ( 0.00, 0.00, 0.00)
179: torsion ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -0.477, -0.975, -0.284) ( -0.477, -0.975, -0.284) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 24 ( 10.798, 13.827, -7.791) ( 10.799, 13.829, -7.790) ( 0.01, 0.01, 0.02)
179: bond ( -5.076, 7.231, -5.839) ( -5.075, 7.232, -5.838) ( 0.01, 0.02, 0.02)
179: angle ( 15.920, 8.574, -3.218) ( 15.920, 8.575, -3.218) ( 0.00, 0.00, 0.01)
179: strbnd ( 0.876, -0.556, 0.755) ( 0.876, -0.556, 0.755) ( 0.00, 0.00, 0.00)
179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -0.922, -1.422, 0.511) ( -0.922, -1.422, 0.511) ( 0.00, 0.00, 0.00)
179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: ok 16 # gradients
179: ok 17 # energy
179: ----------------------------------------------------------------------------------------
179:
179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/buckyball.gpr
179:
179:
179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
179: ----------------------------------------------------------------------------------------
181: vdw ( -0.563, -0.467, -0.562) ( -0.563, -0.467, -0.562) ( 0.00, 0.00, 0.00)
181: electro ( 2.460, 0.686, 0.523) ( 2.460, 0.686, 0.523) ( 0.00, 0.00, 0.00)
181: 18 (-16.599, -32.980, 10.375) (-16.606, -32.943, 10.559) ( 0.04, 0.11, 1.78)
181: bond ( 1.321, -29.709, 5.246) ( 1.321, -29.705, 5.247) ( 0.01, 0.01, 0.01)
181: angle (-16.050, -0.489, 1.274) (-16.050, -0.489, 1.274) ( 0.01, 0.00, 0.00)
181: strbnd ( 0.072, -3.233, 0.861) ( 0.072, -3.233, 0.861) ( 0.00, 0.00, 0.00)
181: torsion ( -0.052, 0.751, 4.265) ( -0.052, 0.751, 4.266) ( 0.00, 0.00, 0.00)
181: oop ( 0.009, -0.150, -0.851) ( 0.001, -0.118, -0.667) ( 0.01, 0.48, 15.66)
181: vdw ( 0.603, 0.572, -0.221) ( 0.603, 0.572, -0.221) ( 0.00, 0.00, 0.00)
181: electro ( -2.501, -0.722, -0.200) ( -2.501, -0.722, -0.200) ( 0.00, 0.00, 0.00)
181: 19 ( -9.549, -16.055, -9.499) ( -9.547, -16.054, -9.498) ( 0.02, 0.01, 0.01)
181: bond ( 6.549, -6.489, -5.236) ( 6.550, -6.488, -5.235) ( 0.02, 0.02, 0.02)
181: angle (-15.891, -11.333, -5.837) (-15.890, -11.333, -5.837) ( 0.00, 0.00, 0.01)
181: strbnd ( -1.046, 0.503, 0.436) ( -1.046, 0.503, 0.436) ( 0.00, 0.00, 0.00)
181: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 0.839, 1.264, 1.139) ( 0.839, 1.264, 1.139) ( 0.00, 0.00, 0.00)
181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 20 ( -6.872, -6.628, -8.449) ( -6.870, -6.627, -8.448) ( 0.02, 0.01, 0.02)
181: bond ( -7.287, 3.445, -8.054) ( -7.286, 3.445, -8.052) ( 0.02, 0.01, 0.02)
181: angle ( -1.156, -10.327, -3.372) ( -1.156, -10.326, -3.372) ( 0.02, 0.01, 0.01)
181: strbnd ( 1.415, -1.060, 1.430) ( 1.415, -1.060, 1.430) ( 0.00, 0.00, 0.00)
181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 0.156, 1.313, 1.547) ( 0.156, 1.313, 1.547) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 21 ( -5.154, -11.419, -3.897) ( -5.153, -11.418, -3.895) ( 0.02, 0.01, 0.04)
181: bond ( -5.951, -7.142, 6.246) ( -5.950, -7.141, 6.247) ( 0.02, 0.02, 0.02)
181: angle ( -0.744, -6.990, -8.698) ( -0.743, -6.990, -8.698) ( 0.02, 0.00, 0.01)
181: strbnd ( 1.377, 1.441, -1.809) ( 1.377, 1.441, -1.809) ( 0.00, 0.00, 0.00)
181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 0.163, 1.273, 0.365) ( 0.163, 1.273, 0.365) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 22 ( 6.707, 14.950, -4.095) ( 6.709, 14.951, -4.094) ( 0.04, 0.00, 0.03)
181: bond ( 10.180, 0.038, -5.182) ( 10.183, 0.038, -5.181) ( 0.02, 0.00, 0.01)
181: angle ( -0.643, 16.864, -1.139) ( -0.642, 16.864, -1.139) ( 0.01, 0.00, 0.03)
181: strbnd ( -2.565, 0.430, 1.327) ( -2.565, 0.430, 1.327) ( 0.00, 0.00, 0.00)
181: torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -0.266, -2.382, 0.899) ( -0.266, -2.382, 0.899) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 23 ( 7.712, 7.044, 4.929) ( 7.712, 7.045, 4.931) ( 0.01, 0.01, 0.05)
181: bond ( 2.115, 4.636, 9.930) ( 2.115, 4.637, 9.932) ( 0.01, 0.01, 0.02)
222: ..
222: ----------------------------------------------------------------------
222: Ran 2 tests in 14.369s
222:
222: OK
222:
215/229 Test #222: pytest_RInChI .................... Passed 15.13 sec
test 223
Start 223: pybindtest_bindings
223: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest_bindings.cmake"
223: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
223: Test timeout computed to be: 1500
223: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu
181: angle ( 6.274, 3.725, -3.075) ( 6.274, 3.725, -3.075) ( 0.01, 0.01, 0.00)
181: strbnd ( -0.199, -0.342, -1.642) ( -0.199, -0.342, -1.642) ( 0.00, 0.00, 0.00)
181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -0.477, -0.975, -0.284) ( -0.477, -0.975, -0.284) ( 0.00, 0.00, 0.00)
181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 24 ( 10.798, 13.827, -7.791) ( 10.799, 13.829, -7.790) ( 0.01, 0.01, 0.02)
181: bond ( -5.076, 7.231, -5.839) ( -5.075, 7.232, -5.838) ( 0.01, 0.02, 0.02)
181: angle ( 15.920, 8.574, -3.218) ( 15.920, 8.575, -3.218) ( 0.00, 0.00, 0.01)
181: strbnd ( 0.876, -0.556, 0.755) ( 0.876, -0.556, 0.755) ( 0.00, 0.00, 0.00)
181: torsion ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -0.922, -1.422, 0.511) ( -0.922, -1.422, 0.511) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: ok 16 # gradients
181: ok 17 # energy
181: ----------------------------------------------------------------------------------------
181:
181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/buckyball.gpr
181:
181:
181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
181: ----------------------------------------------------------------------------------------
223: ...==============================
223: *** Open Babel Warning in WriteMolecule
223: No 2D or 3D coordinates exist. Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D.
223: ....==============================
223: *** Open Babel Warning in ParseSmiles
223: Too many greater-than signs in SMILES string
223:
223: ==============================
223: *** Open Babel Warning in ParseSmiles
223: Too many greater-than signs in SMILES string
223:
223: ==============================
223: *** Open Babel Warning in ParseSmiles
223: Too many greater-than signs in SMILES string
223:
223: ==============================
223: *** Open Babel Warning in ParseSmiles
223: Invalid reaction SMILES string: only a single '>' sign found (two required to be valid).
223: ==============================
223: *** Open Babel Warning in ParseSmiles
223: Invalid reaction SMILES string: only a single '>' sign found (two required to be valid).
223: ==============================
223: *** Open Babel Warning in ParseSmiles
223: Invalid reaction SMILES string: only a single '>' sign found (two required to be valid).
223: ..==============================
223: *** Open Babel Warning in IsValid
223: The molecule is not marked as a reaction. Use SetIsReaction().
223: ==============================
223: *** Open Babel Warning in IsValid
223: Reaction roles should be in the range 0 to 3 inclusive.
223: ==============================
223: *** Open Babel Warning in IsValid
223: Reaction component Ids should all be non-zero positive integers.
223: ==============================
223: *** Open Babel Warning in IsValid
223: The molecule contains an atom that is missing a reaction component Id. Use SetComponentId().
223: ==============================
223: *** Open Babel Warning in IsValid
223: A reaction component Id has been stored using a data type that is not an OBPairInteger.
223: ==============================
223: *** Open Babel Warning in IsValid
223: The molecule contains a connected component that contains atoms with different reaction component Ids. All atoms in a particular connected component should have the same value.
223: ==============================
223: *** Open Babel Warning in IsValid
223: The molecule contains a connected component that contains atoms with different reaction roles. All atoms in a particular connected component should have the same role.
223: ...........==============================
223: *** Open Babel Warning in ReadMolecule
223: WARNING: Problem interpreting the valence field of an atom
223: The valence field specifies a valence 0 that is
223: less than the observed explicit valence 1.
223:
223: .==============================
223: *** Open Babel Warning in WriteMolecule
223: No 2D or 3D coordinates exist. Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D.
223: ..........==============================
223: *** Open Babel Error in ParseComplex
223: SMILES string contains a character '#' which is invalid
223: ==============================
223: *** Open Babel Error in ParseComplex
223: Element number must be <= 255)
223: ==============================
223: *** Open Babel Error in ParseComplex
223: SMILES string contains a character '#' which is invalid
223: ..==============================
223: *** Open Babel Warning in ParseRingBond
223: Warning: Tetrahedral stereo specified for atom with more than 4 connections.
223: ==============================
223: *** Open Babel Warning in ParseSmiles
223: Failed to kekulize aromatic SMILES
223:
223: ....==============================
223: *** Open Babel Error in ParseSimple
223: SMILES string contains a character ',' which is invalid
223: ==============================
223: *** Open Babel Error in ParseSimple
223: SMILES string contains a character ',' which is invalid
223: ==============================
223: *** Open Babel Error in ParseComplex
223: SMILES string contains a character ',' which is invalid
223: ==============================
223: *** Open Babel Error in ParseComplex
223: SMILES string contains a character ',' which is invalid
223: ==============================
223: *** Open Babel Warning in ParseComplex
223: The atom class following : must be a number
223: ==============================
223: *** Open Babel Error in ParseSimple
223: SMILES string contains a character ',' which is invalid
223: ==============================
223: *** Open Babel Warning in ParseRingBond
223: Two digits expected after %
223: ==============================
223: *** Open Babel Warning in ParseRingBond
223: Matching close parenthesis not found for ring closure number
223: ==============================
223: *** Open Babel Error in ParseSimple
223: SMILES string contains a character ',' which is invalid
223: ..........==============================
223: *** Open Babel Warning in ParseComplex
223: Charge can only be specified once
223: ==============================
223: *** Open Babel Warning in ParseComplex
223: Charge can only be specified once
223: ==============================
223: *** Open Babel Warning in ParseComplex
223: Charge can only be specified once
223: ==============================
223: *** Open Babel Warning in ParseComplex
223: Charge can only be specified once
223: ...==============================
223: *** Open Babel Warning in ReadMolecule
223: Ignoring mass difference field for explicit hydrogen isotope.
223: 0.0000 0.0000 0.0000 D 1 0 0 0 0 0 0 0 0 0 0 0
223: ==============================
223: *** Open Babel Warning in ReadMolecule
223: Ignoring mass difference field for explicit hydrogen isotope.
223: 0.0000 0.0000 0.0000 T 1 0 0 0 0 0 0 0 0 0 0 0
223: ==============================
223: *** Open Babel Warning in ReadMolecule
223: Invalid value for mass difference. It should be between -3 and 4.
223: 0.0000 0.0000 0.0000 C 5 0 0 0 0 0 0 0 0 0 0 0
223: ==============================
223: *** Open Babel Warning in ReadMolecule
223: Invalid value for mass difference. It should be between -3 and 4.
223: 0.0000 0.0000 0.0000 C -4 0 0 0 0 0 0 0 0 0 0 0
223: ..==============================
223: *** Open Babel Warning in WriteMolecule
223: No 2D or 3D coordinates exist. Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D.
223: F..==============================
223: *** Open Babel Warning in GetSmilesElement
223: Isotope value larger than 9999. Ignoring value.
223: ..==============================
223: *** Open Babel Warning in ParseComplex
223: Square planar stereochemistry must be one of SP1, SP2 or SP3
223: ==============================
223: *** Open Babel Warning in ParseComplex
223: Square planar stereochemistry must be one of SP1, SP2 or SP3
223: ==============================
223: *** Open Babel Warning in InsertSquarePlanarRef
223: Warning: Square planar stereo specified for atom with more than 4 connections.
223: ==============================
223: *** Open Babel Warning in InsertSquarePlanarRef
223: Warning: Square planar stereo specified for atom with more than 4 connections.
223: .....
223: ======================================================================
223: FAIL: testRegressionBenzene2D (__main__.TestSuite.testRegressionBenzene2D)
223: Check that benzene is given a correct layout, see #1900
223: ----------------------------------------------------------------------
223: Traceback (most recent call last):
223: File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testbindings.py", line 676, in testRegressionBenzene2D
223: self.assertEqual(mol.write("mol")[24:], benzmol[24:])
223: AssertionError: '\n [392 chars]\n -0.0000 -0.0000 0.0000 C 0 0 0 [169 chars]ND\n' != '\n [392 chars]\n 0.0000 0.0000 0.0000 C 0 0 0 [169 chars]ND\n'
223: Diff is 737 characters long. Set self.maxDiff to None to see it.
223:
223: ----------------------------------------------------------------------
223: Ran 62 tests in 4.154s
223:
223: FAILED (failures=1)
223:
223: CMake Error at pybindtest_bindings.cmake:20 (MESSAGE):
223: 1
223:
223:
216/229 Test #223: pybindtest_bindings ..............***Failed Error regular expression found in output. Regex=[FAIL] 6.24 sec
/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu
...==============================
*** Open Babel Warning in WriteMolecule
No 2D or 3D coordinates exist. Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D.
....==============================
*** Open Babel Warning in ParseSmiles
Too many greater-than signs in SMILES string
==============================
*** Open Babel Warning in ParseSmiles
Too many greater-than signs in SMILES string
==============================
*** Open Babel Warning in ParseSmiles
Too many greater-than signs in SMILES string
==============================
*** Open Babel Warning in ParseSmiles
Invalid reaction SMILES string: only a single '>' sign found (two required to be valid).
==============================
*** Open Babel Warning in ParseSmiles
Invalid reaction SMILES string: only a single '>' sign found (two required to be valid).
==============================
*** Open Babel Warning in ParseSmiles
Invalid reaction SMILES string: only a single '>' sign found (two required to be valid).
..==============================
*** Open Babel Warning in IsValid
The molecule is not marked as a reaction. Use SetIsReaction().
==============================
*** Open Babel Warning in IsValid
Reaction roles should be in the range 0 to 3 inclusive.
==============================
*** Open Babel Warning in IsValid
Reaction component Ids should all be non-zero positive integers.
==============================
*** Open Babel Warning in IsValid
The molecule contains an atom that is missing a reaction component Id. Use SetComponentId().
==============================
*** Open Babel Warning in IsValid
A reaction component Id has been stored using a data type that is not an OBPairInteger.
==============================
*** Open Babel Warning in IsValid
The molecule contains a connected component that contains atoms with different reaction component Ids. All atoms in a particular connected component should have the same value.
==============================
*** Open Babel Warning in IsValid
The molecule contains a connected component that contains atoms with different reaction roles. All atoms in a particular connected component should have the same role.
...........==============================
*** Open Babel Warning in ReadMolecule
WARNING: Problem interpreting the valence field of an atom
The valence field specifies a valence 0 that is
less than the observed explicit valence 1.
.==============================
*** Open Babel Warning in WriteMolecule
No 2D or 3D coordinates exist. Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D.
..........==============================
*** Open Babel Error in ParseComplex
SMILES string contains a character '#' which is invalid
==============================
*** Open Babel Error in ParseComplex
Element number must be <= 255)
==============================
*** Open Babel Error in ParseComplex
SMILES string contains a character '#' which is invalid
..==============================
*** Open Babel Warning in ParseRingBond
Warning: Tetrahedral stereo specified for atom with more than 4 connections.
==============================
*** Open Babel Warning in ParseSmiles
Failed to kekulize aromatic SMILES
....==============================
*** Open Babel Error in ParseSimple
SMILES string contains a character ',' which is invalid
==============================
*** Open Babel Error in ParseSimple
SMILES string contains a character ',' which is invalid
==============================
*** Open Babel Error in ParseComplex
SMILES string contains a character ',' which is invalid
==============================
*** Open Babel Error in ParseComplex
SMILES string contains a character ',' which is invalid
==============================
*** Open Babel Warning in ParseComplex
The atom class following : must be a number
==============================
*** Open Babel Error in ParseSimple
SMILES string contains a character ',' which is invalid
==============================
*** Open Babel Warning in ParseRingBond
Two digits expected after %
==============================
*** Open Babel Warning in ParseRingBond
Matching close parenthesis not found for ring closure number
==============================
*** Open Babel Error in ParseSimple
SMILES string contains a character ',' which is invalid
..........==============================
*** Open Babel Warning in ParseComplex
Charge can only be specified once
==============================
*** Open Babel Warning in ParseComplex
Charge can only be specified once
==============================
*** Open Babel Warning in ParseComplex
Charge can only be specified once
==============================
*** Open Babel Warning in ParseComplex
Charge can only be specified once
...==============================
*** Open Babel Warning in ReadMolecule
Ignoring mass difference field for explicit hydrogen isotope.
0.0000 0.0000 0.0000 D 1 0 0 0 0 0 0 0 0 0 0 0
==============================
*** Open Babel Warning in ReadMolecule
Ignoring mass difference field for explicit hydrogen isotope.
0.0000 0.0000 0.0000 T 1 0 0 0 0 0 0 0 0 0 0 0
==============================
*** Open Babel Warning in ReadMolecule
Invalid value for mass difference. It should be between -3 and 4.
0.0000 0.0000 0.0000 C 5 0 0 0 0 0 0 0 0 0 0 0
==============================
*** Open Babel Warning in ReadMolecule
Invalid value for mass difference. It should be between -3 and 4.
0.0000 0.0000 0.0000 C -4 0 0 0 0 0 0 0 0 0 0 0
..==============================
*** Open Babel Warning in WriteMolecule
No 2D or 3D coordinates exist. Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D.
F..==============================
*** Open Babel Warning in GetSmilesElement
Isotope value larger than 9999. Ignoring value.
..==============================
*** Open Babel Warning in ParseComplex
Square planar stereochemistry must be one of SP1, SP2 or SP3
==============================
*** Open Babel Warning in ParseComplex
Square planar stereochemistry must be one of SP1, SP2 or SP3
==============================
*** Open Babel Warning in InsertSquarePlanarRef
Warning: Square planar stereo specified for atom with more than 4 connections.
==============================
*** Open Babel Warning in InsertSquarePlanarRef
Warning: Square planar stereo specified for atom with more than 4 connections.
.....
======================================================================
FAIL: testRegressionBenzene2D (__main__.TestSuite.testRegressionBenzene2D)
Check that benzene is given a correct layout, see #1900
----------------------------------------------------------------------
Traceback (most recent call last):
File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testbindings.py", line 676, in testRegressionBenzene2D
self.assertEqual(mol.write("mol")[24:], benzmol[24:])
AssertionError: '\n [392 chars]\n -0.0000 -0.0000 0.0000 C 0 0 0 [169 chars]ND\n' != '\n [392 chars]\n 0.0000 0.0000 0.0000 C 0 0 0 [169 chars]ND\n'
Diff is 737 characters long. Set self.maxDiff to None to see it.
----------------------------------------------------------------------
Ran 62 tests in 4.154s
FAILED (failures=1)
CMake Error at pybindtest_bindings.cmake:20 (MESSAGE):
1
test 224
Start 224: pybindtest__pybel
224: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest__pybel.cmake"
224: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
224: Test timeout computed to be: 1500
224: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu
183: bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00)
183: angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00)
183: strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00)
183: torsion ( -0.026, -0.127, -1.856) ( -0.026, -0.127, -1.856) ( 0.00, 0.00, 0.02)
183: oop ( -0.003, -0.017, -0.242) ( -0.002, -0.012, -0.171) ( 0.00, 0.01, 1.70)
183: vdw ( 0.644, 0.265, -0.021) ( 0.644, 0.265, -0.021) ( 0.00, 0.00, 0.00)
183: electro ( 0.172, -0.037, 0.018) ( 0.172, -0.037, 0.018) ( 0.00, 0.00, 0.00)
183: 13 ( -3.039, -3.637, -0.645) ( -3.036, -3.632, -0.621) ( 0.10, 0.13, 1.57)
183: bond ( -1.376, 1.267, -0.103) ( -1.374, 1.269, -0.103) ( 0.15, 0.14, 0.00)
183: angle ( -4.815, -5.170, 0.545) ( -4.815, -5.170, 0.545) ( 0.01, 0.01, 0.00)
183: strbnd ( 1.880, 0.883, -0.174) ( 1.880, 0.883, -0.174) ( 0.00, 0.00, 0.00)
183: torsion ( -0.019, -0.089, -0.837) ( -0.019, -0.089, -0.837) ( 0.00, 0.00, 0.03)
183: oop ( -0.002, -0.010, -0.098) ( -0.002, -0.008, -0.074) ( 0.00, 0.00, 0.23)
183: vdw ( 1.159, -0.292, -0.017) ( 1.159, -0.292, -0.017) ( 0.00, 0.00, 0.00)
183: electro ( 0.134, -0.226, 0.039) ( 0.134, -0.226, 0.039) ( 0.00, 0.00, 0.00)
183: 14 ( 26.477, 19.962, 14.448) ( 26.502, 20.025, 14.358) ( 0.09, 0.32, 0.62)
183: bond ( 2.000, 0.807, 0.393) ( 2.004, 0.812, 0.397) ( 0.19, 0.36, 0.17)
183: angle ( 29.017, 24.625, 15.667) ( 29.019, 24.627, 15.669) ( 0.01, 0.01, 0.01)
183: strbnd ( -3.684, -7.464, -4.429) ( -3.685, -7.465, -4.430) ( 0.02, 0.01, 0.02)
183: torsion ( -0.089, -0.284, 0.463) ( -0.089, -0.284, 0.463) ( 0.00, 0.00, 0.01)
183: oop ( -0.074, -0.220, 0.362) ( -0.055, -0.162, 0.267) ( 0.14, 1.28, 3.46)
183: vdw ( -0.663, 2.502, 1.775) ( -0.663, 2.502, 1.775) ( 0.00, 0.00, 0.00)
183: electro ( -0.030, -0.005, 0.217) ( -0.030, -0.005, 0.217) ( 0.00, 0.00, 0.00)
183: 15 ( 3.238, -4.313, -1.243) ( 3.260, -4.253, -1.338) ( 0.67, 1.38, 7.68)
183: bond ( 1.169, 0.545, 0.557) ( 1.172, 0.545, 0.558) ( 0.23, 0.03, 0.03)
183: angle ( 3.953, -5.603, -2.827) ( 3.953, -5.602, -2.827) ( 0.00, 0.01, 0.00)
183: strbnd ( -0.998, 1.310, 0.666) ( -0.998, 1.310, 0.666) ( 0.00, 0.00, 0.00)
183: torsion ( -0.049, -0.169, 0.268) ( -0.049, -0.169, 0.269) ( 0.00, 0.00, 0.01)
183: oop ( -0.064, -0.204, 0.334) ( -0.045, -0.145, 0.237) ( 0.12, 1.19, 3.22)
183: vdw ( -0.604, -0.224, -0.242) ( -0.604, -0.224, -0.242) ( 0.00, 0.00, 0.00)
183: electro ( -0.168, 0.032, 0.001) ( -0.168, 0.032, 0.001) ( 0.00, 0.00, 0.00)
183: 16 ( 2.827, 3.165, 1.873) ( 2.825, 3.154, 1.894) ( 0.07, 0.35, 1.16)
183: bond ( 1.377, -1.119, -0.400) ( 1.379, -1.118, -0.400) ( 0.16, 0.13, 0.01)
183: angle ( 4.447, 4.280, 3.375) ( 4.447, 4.280, 3.375) ( 0.01, 0.01, 0.01)
183: strbnd ( -1.774, -0.686, -0.825) ( -1.774, -0.686, -0.825) ( 0.00, 0.00, 0.00)
183: torsion ( 0.054, 0.148, -0.229) ( 0.054, 0.148, -0.229) ( 0.00, 0.00, 0.01)
183: oop ( 0.018, 0.053, -0.087) ( 0.013, 0.040, -0.065) ( 0.01, 0.07, 0.18)
183: vdw ( -1.150, 0.297, -0.072) ( -1.149, 0.297, -0.072) ( 0.00, 0.00, 0.00)
183: electro ( -0.145, 0.192, 0.110) ( -0.145, 0.192, 0.110) ( 0.00, 0.00, 0.00)
183: 17 ( 10.855, 29.221, 17.768) ( 10.869, 29.262, 17.706) ( 0.13, 0.14, 0.35)
183: bond ( -3.169, 26.110, 15.008) ( -3.169, 26.113, 15.009) ( 0.01, 0.01, 0.01)
183: angle ( 14.067, 0.347, 2.366) ( 14.068, 0.347, 2.366) ( 0.01, 0.00, 0.00)
183: strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00)
183: torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01)
183: oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81)
179: 1 ( 75.919, 23.900, -8.357) ( 75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04)
179: bond ( 43.256, 7.487, -14.578) ( 43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01)
179: angle ( -0.077, 0.026, -0.013) ( -0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00)
179: strbnd ( 27.650, 7.696, -4.671) ( 27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01)
179: torsion ( -0.018, 0.018, 0.030) ( -0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00)
179: oop ( -0.004, 0.006, 0.012) ( -0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00)
179: vdw ( 5.113, 8.667, 10.865) ( 5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 2 ( -0.007, 70.694, -37.613) ( 0.000, 70.701, -37.611) ( 0.00, 0.01, 0.01)
179: bond ( -0.003, 34.123, -31.161) ( 0.000, 34.128, -31.160) ( 0.00, 0.01, 0.00)
179: angle ( -0.002, 0.021, -0.051) ( 0.000, 0.022, -0.051) ( 0.00, 0.00, 0.00)
179: strbnd ( -0.001, 24.741, -15.277) ( -0.000, 24.742, -15.276) ( 0.00, 0.00, 0.00)
179: torsion ( -0.000, -0.007, -0.022) ( 0.000, -0.006, -0.021) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.005, -0.010) ( 0.000, -0.005, -0.011) ( 0.00, 0.00, 0.00)
179: vdw ( -0.000, 11.821, 8.908) ( 0.000, 11.821, 8.908) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 3 ( -0.007, -70.710, -37.613) ( 0.000, -70.701, -37.611) ( 0.00, 0.01, 0.01)
179: bond ( -0.003, -34.133, -31.161) ( 0.000, -34.128, -31.160) ( 0.00, 0.01, 0.00)
179: angle ( -0.002, -0.024, -0.051) ( 0.000, -0.022, -0.051) ( 0.00, 0.00, 0.00)
179: strbnd ( -0.001, -24.743, -15.277) ( 0.000, -24.742, -15.276) ( 0.00, 0.00, 0.00)
179: torsion ( -0.000, 0.006, -0.022) ( 0.000, 0.006, -0.021) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, 0.005, -0.010) ( 0.000, 0.005, -0.011) ( 0.00, 0.00, 0.00)
179: vdw ( -0.000, -11.821, 8.908) ( -0.000, -11.821, 8.908) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 4 ( 75.919, -23.913, -8.357) ( 75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04)
179: bond ( 43.256, -7.494, -14.578) ( 43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01)
179: angle ( -0.077, -0.029, -0.013) ( -0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00)
179: strbnd ( 27.650, -7.698, -4.671) ( 27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01)
179: torsion ( -0.018, -0.018, 0.030) ( -0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00)
179: oop ( -0.004, -0.006, 0.012) ( -0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00)
179: vdw ( 5.113, -8.667, 10.865) ( 5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 5 (-38.554, 47.292, -52.215) (-38.549, 47.297, -52.209) ( 0.01, 0.01, 0.01)
179: bond (-12.136, 26.876, -35.755) (-12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01)
179: angle ( -0.007, 0.078, 0.012) ( -0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00)
179: strbnd (-12.414, 17.157, -20.001) (-12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00)
179: torsion ( 0.017, 0.014, -0.020) ( 0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00)
179: oop ( 0.005, 0.002, -0.006) ( 0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00)
179: vdw (-14.019, 3.164, 3.556) (-14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 6 (-38.554, -47.306, -52.215) (-38.549, -47.297, -52.209) ( 0.01, 0.02, 0.01)
179: bond (-12.136, -26.884, -35.755) (-12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01)
179: angle ( -0.007, -0.081, 0.012) ( -0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00)
179: strbnd (-12.414, -17.160, -20.001) (-12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00)
181: 1 ( 75.919, 23.900, -8.357) ( 75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04)
181: bond ( 43.256, 7.487, -14.578) ( 43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01)
181: angle ( -0.077, 0.026, -0.013) ( -0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00)
181: strbnd ( 27.650, 7.696, -4.671) ( 27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01)
181: torsion ( -0.018, 0.018, 0.030) ( -0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00)
181: oop ( -0.004, 0.006, 0.012) ( -0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00)
181: vdw ( 5.113, 8.667, 10.865) ( 5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 2 ( -0.007, 70.694, -37.613) ( 0.000, 70.701, -37.611) ( 0.00, 0.01, 0.01)
181: bond ( -0.003, 34.123, -31.161) ( 0.000, 34.128, -31.160) ( 0.00, 0.01, 0.00)
181: angle ( -0.002, 0.021, -0.051) ( 0.000, 0.022, -0.051) ( 0.00, 0.00, 0.00)
181: strbnd ( -0.001, 24.741, -15.277) ( -0.000, 24.742, -15.276) ( 0.00, 0.00, 0.00)
181: torsion ( -0.000, -0.007, -0.022) ( 0.000, -0.006, -0.021) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.005, -0.010) ( 0.000, -0.005, -0.011) ( 0.00, 0.00, 0.00)
181: vdw ( -0.000, 11.821, 8.908) ( 0.000, 11.821, 8.908) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 3 ( -0.007, -70.710, -37.613) ( 0.000, -70.701, -37.611) ( 0.00, 0.01, 0.01)
181: bond ( -0.003, -34.133, -31.161) ( 0.000, -34.128, -31.160) ( 0.00, 0.01, 0.00)
181: angle ( -0.002, -0.024, -0.051) ( 0.000, -0.022, -0.051) ( 0.00, 0.00, 0.00)
181: strbnd ( -0.001, -24.743, -15.277) ( 0.000, -24.742, -15.276) ( 0.00, 0.00, 0.00)
181: torsion ( -0.000, 0.006, -0.022) ( 0.000, 0.006, -0.021) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, 0.005, -0.010) ( 0.000, 0.005, -0.011) ( 0.00, 0.00, 0.00)
181: vdw ( -0.000, -11.821, 8.908) ( -0.000, -11.821, 8.908) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 4 ( 75.919, -23.913, -8.357) ( 75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04)
181: bond ( 43.256, -7.494, -14.578) ( 43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01)
181: angle ( -0.077, -0.029, -0.013) ( -0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00)
181: strbnd ( 27.650, -7.698, -4.671) ( 27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01)
181: torsion ( -0.018, -0.018, 0.030) ( -0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00)
181: oop ( -0.004, -0.006, 0.012) ( -0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00)
181: vdw ( 5.113, -8.667, 10.865) ( 5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 5 (-38.554, 47.292, -52.215) (-38.549, 47.297, -52.209) ( 0.01, 0.01, 0.01)
181: bond (-12.136, 26.876, -35.755) (-12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01)
181: angle ( -0.007, 0.078, 0.012) ( -0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00)
181: strbnd (-12.414, 17.157, -20.001) (-12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00)
181: torsion ( 0.017, 0.014, -0.020) ( 0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00)
181: oop ( 0.005, 0.002, -0.006) ( 0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00)
181: vdw (-14.019, 3.164, 3.556) (-14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 6 (-38.554, -47.306, -52.215) (-38.549, -47.297, -52.209) ( 0.01, 0.02, 0.01)
181: bond (-12.136, -26.884, -35.755) (-12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01)
181: angle ( -0.007, -0.081, 0.012) ( -0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00)
181: strbnd (-12.414, -17.160, -20.001) (-12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00)
183: vdw ( -0.563, -0.467, -0.562) ( -0.563, -0.467, -0.562) ( 0.00, 0.00, 0.00)
183: electro ( 0.615, 0.171, 0.131) ( 0.615, 0.171, 0.131) ( 0.00, 0.00, 0.00)
183: 18 (-14.723, -32.439, 10.525) (-14.730, -32.402, 10.710) ( 0.05, 0.11, 1.75)
183: bond ( 1.321, -29.709, 5.246) ( 1.321, -29.705, 5.247) ( 0.01, 0.01, 0.01)
183: angle (-16.050, -0.489, 1.274) (-16.050, -0.489, 1.274) ( 0.01, 0.00, 0.00)
183: strbnd ( 0.072, -3.233, 0.861) ( 0.072, -3.233, 0.861) ( 0.00, 0.00, 0.00)
183: torsion ( -0.052, 0.751, 4.265) ( -0.052, 0.751, 4.266) ( 0.00, 0.00, 0.00)
183: oop ( 0.009, -0.150, -0.851) ( 0.001, -0.118, -0.667) ( 0.01, 0.48, 15.66)
183: vdw ( 0.603, 0.572, -0.221) ( 0.603, 0.572, -0.221) ( 0.00, 0.00, 0.00)
183: electro ( -0.625, -0.180, -0.050) ( -0.625, -0.180, -0.050) ( 0.00, 0.00, 0.00)
183: 19 ( -9.549, -16.055, -9.499) ( -9.547, -16.054, -9.498) ( 0.02, 0.01, 0.01)
183: bond ( 6.549, -6.489, -5.236) ( 6.550, -6.488, -5.235) ( 0.02, 0.02, 0.02)
183: angle (-15.891, -11.333, -5.837) (-15.890, -11.333, -5.837) ( 0.00, 0.00, 0.01)
183: strbnd ( -1.046, 0.503, 0.436) ( -1.046, 0.503, 0.436) ( 0.00, 0.00, 0.00)
183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 0.839, 1.264, 1.139) ( 0.839, 1.264, 1.139) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 20 ( -6.872, -6.628, -8.449) ( -6.870, -6.627, -8.448) ( 0.02, 0.01, 0.02)
183: bond ( -7.287, 3.445, -8.054) ( -7.286, 3.445, -8.052) ( 0.02, 0.01, 0.02)
183: angle ( -1.156, -10.327, -3.372) ( -1.156, -10.326, -3.372) ( 0.02, 0.01, 0.01)
183: strbnd ( 1.415, -1.060, 1.430) ( 1.415, -1.060, 1.430) ( 0.00, 0.00, 0.00)
183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 0.156, 1.313, 1.547) ( 0.156, 1.313, 1.547) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 21 ( -5.154, -11.419, -3.897) ( -5.153, -11.418, -3.895) ( 0.02, 0.01, 0.04)
183: bond ( -5.951, -7.142, 6.246) ( -5.950, -7.141, 6.247) ( 0.02, 0.02, 0.02)
183: angle ( -0.744, -6.990, -8.698) ( -0.743, -6.990, -8.698) ( 0.02, 0.00, 0.01)
183: strbnd ( 1.377, 1.441, -1.809) ( 1.377, 1.441, -1.809) ( 0.00, 0.00, 0.00)
183: torsion ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 0.163, 1.273, 0.365) ( 0.163, 1.273, 0.365) ( 0.00, 0.00, 0.00)
183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 22 ( 6.707, 14.950, -4.095) ( 6.709, 14.951, -4.094) ( 0.04, 0.00, 0.03)
183: bond ( 10.180, 0.038, -5.182) ( 10.183, 0.038, -5.181) ( 0.02, 0.00, 0.01)
183: angle ( -0.643, 16.864, -1.139) ( -0.642, 16.864, -1.139) ( 0.01, 0.00, 0.03)
183: strbnd ( -2.565, 0.430, 1.327) ( -2.565, 0.430, 1.327) ( 0.00, 0.00, 0.00)
183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -0.266, -2.382, 0.899) ( -0.266, -2.382, 0.899) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 23 ( 7.712, 7.044, 4.929) ( 7.712, 7.045, 4.931) ( 0.01, 0.01, 0.05)
183: bond ( 2.115, 4.636, 9.930) ( 2.115, 4.637, 9.932) ( 0.01, 0.01, 0.02)
183: angle ( 6.274, 3.725, -3.075) ( 6.274, 3.725, -3.075) ( 0.01, 0.01, 0.00)
183: strbnd ( -0.199, -0.342, -1.642) ( -0.199, -0.342, -1.642) ( 0.00, 0.00, 0.00)
183: torsion ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -0.477, -0.975, -0.284) ( -0.477, -0.975, -0.284) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 24 ( 10.798, 13.827, -7.791) ( 10.799, 13.829, -7.790) ( 0.01, 0.01, 0.02)
183: bond ( -5.076, 7.231, -5.839) ( -5.075, 7.232, -5.838) ( 0.01, 0.02, 0.02)
183: angle ( 15.920, 8.574, -3.218) ( 15.920, 8.575, -3.218) ( 0.00, 0.00, 0.01)
183: strbnd ( 0.876, -0.556, 0.755) ( 0.876, -0.556, 0.755) ( 0.00, 0.00, 0.00)
183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -0.922, -1.422, 0.511) ( -0.922, -1.422, 0.511) ( 0.00, 0.00, 0.00)
183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: ok 16 # gradients
183: ok 17 # energy
183: ----------------------------------------------------------------------------------------
183:
183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/buckyball.gpr
183:
183:
183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
183: ----------------------------------------------------------------------------------------
179: torsion ( 0.017, -0.014, -0.020) ( 0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00)
179: oop ( 0.005, -0.002, -0.006) ( 0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00)
179: vdw (-14.019, -3.165, 3.556) (-14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 7 (-75.934, 23.900, -8.357) (-75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04)
179: bond (-43.264, 7.487, -14.578) (-43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01)
179: angle ( 0.075, 0.026, -0.013) ( 0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00)
179: strbnd (-27.652, 7.696, -4.671) (-27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01)
179: torsion ( 0.017, 0.018, 0.030) ( 0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00)
179: oop ( 0.004, 0.006, 0.012) ( 0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00)
179: vdw ( -5.113, 8.667, 10.865) ( -5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 8 (-75.934, -23.913, -8.357) (-75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04)
179: bond (-43.264, -7.494, -14.578) (-43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01)
179: angle ( 0.075, -0.029, -0.013) ( 0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00)
179: strbnd (-27.652, -7.698, -4.671) (-27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01)
179: torsion ( 0.017, -0.018, 0.030) ( 0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00)
179: oop ( 0.004, -0.006, 0.012) ( 0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00)
179: vdw ( -5.113, -8.667, 10.865) ( -5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 9 ( 47.292, 52.205, 38.542) ( 47.297, 52.209, 38.549) ( 0.01, 0.01, 0.02)
179: bond ( 26.876, 35.751, 12.130) ( 26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03)
179: angle ( 0.078, -0.014, 0.005) ( 0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00)
179: strbnd ( 17.157, 20.000, 12.412) ( 17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01)
179: torsion ( 0.014, 0.019, -0.017) ( 0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00)
179: oop ( 0.002, 0.006, -0.006) ( 0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00)
179: vdw ( 3.164, -3.556, 14.019) ( 3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 10 ( 8.348, 75.919, 23.900) ( 8.353, 75.928, 23.905) ( 0.06, 0.01, 0.02)
179: bond ( 14.575, 43.256, 7.487) ( 14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04)
179: angle ( 0.011, -0.077, 0.026) ( 0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00)
179: strbnd ( 4.670, 27.650, 7.696) ( 4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01)
179: torsion ( -0.031, -0.018, 0.018) ( -0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00)
179: oop ( -0.012, -0.004, 0.006) ( -0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00)
179: vdw (-10.865, 5.113, 8.667) (-10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 11 ( 8.348, -75.934, 23.900) ( 8.353, -75.928, 23.905) ( 0.06, 0.01, 0.02)
179: bond ( 14.575, -43.264, 7.487) ( 14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04)
179: angle ( 0.011, 0.075, 0.026) ( 0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00)
179: strbnd ( 4.670, -27.652, 7.696) ( 4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01)
179: torsion ( -0.031, 0.017, 0.018) ( -0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00)
179: oop ( -0.012, 0.004, 0.006) ( -0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00)
179: vdw (-10.865, -5.113, 8.667) (-10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 12 ( 47.292, -52.215, 38.542) ( 47.297, -52.209, 38.549) ( 0.01, 0.01, 0.02)
181: torsion ( 0.017, -0.014, -0.020) ( 0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00)
181: oop ( 0.005, -0.002, -0.006) ( 0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00)
181: vdw (-14.019, -3.165, 3.556) (-14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 7 (-75.934, 23.900, -8.357) (-75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04)
181: bond (-43.264, 7.487, -14.578) (-43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01)
181: angle ( 0.075, 0.026, -0.013) ( 0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00)
181: strbnd (-27.652, 7.696, -4.671) (-27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01)
181: torsion ( 0.017, 0.018, 0.030) ( 0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00)
181: oop ( 0.004, 0.006, 0.012) ( 0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00)
181: vdw ( -5.113, 8.667, 10.865) ( -5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 8 (-75.934, -23.913, -8.357) (-75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04)
181: bond (-43.264, -7.494, -14.578) (-43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01)
181: angle ( 0.075, -0.029, -0.013) ( 0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00)
181: strbnd (-27.652, -7.698, -4.671) (-27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01)
181: torsion ( 0.017, -0.018, 0.030) ( 0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00)
181: oop ( 0.004, -0.006, 0.012) ( 0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00)
181: vdw ( -5.113, -8.667, 10.865) ( -5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 9 ( 47.292, 52.205, 38.542) ( 47.297, 52.209, 38.549) ( 0.01, 0.01, 0.02)
181: bond ( 26.876, 35.751, 12.130) ( 26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03)
181: angle ( 0.078, -0.014, 0.005) ( 0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00)
181: strbnd ( 17.157, 20.000, 12.412) ( 17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01)
181: torsion ( 0.014, 0.019, -0.017) ( 0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00)
181: oop ( 0.002, 0.006, -0.006) ( 0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00)
181: vdw ( 3.164, -3.556, 14.019) ( 3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 10 ( 8.348, 75.919, 23.900) ( 8.353, 75.928, 23.905) ( 0.06, 0.01, 0.02)
181: bond ( 14.575, 43.256, 7.487) ( 14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04)
181: angle ( 0.011, -0.077, 0.026) ( 0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00)
181: strbnd ( 4.670, 27.650, 7.696) ( 4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01)
181: torsion ( -0.031, -0.018, 0.018) ( -0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00)
181: oop ( -0.012, -0.004, 0.006) ( -0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00)
181: vdw (-10.865, 5.113, 8.667) (-10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 11 ( 8.348, -75.934, 23.900) ( 8.353, -75.928, 23.905) ( 0.06, 0.01, 0.02)
181: bond ( 14.575, -43.264, 7.487) ( 14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04)
181: angle ( 0.011, 0.075, 0.026) ( 0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00)
181: strbnd ( 4.670, -27.652, 7.696) ( 4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01)
181: torsion ( -0.031, 0.017, 0.018) ( -0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00)
181: oop ( -0.012, 0.004, 0.006) ( -0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00)
181: vdw (-10.865, -5.113, 8.667) (-10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 12 ( 47.292, -52.215, 38.542) ( 47.297, -52.209, 38.549) ( 0.01, 0.01, 0.02)
179: bond ( 26.876, -35.755, 12.130) ( 26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03)
179: angle ( 0.078, 0.012, 0.005) ( 0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00)
179: strbnd ( 17.157, -20.001, 12.412) ( 17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01)
179: torsion ( 0.014, -0.020, -0.017) ( 0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00)
179: oop ( 0.002, -0.006, -0.006) ( 0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00)
179: vdw ( 3.164, 3.556, 14.019) ( 3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 13 ( 52.205, -38.554, -47.306) ( 52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02)
179: bond ( 35.751, -12.136, -26.884) ( 35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01)
179: angle ( -0.014, -0.007, -0.081) ( -0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01)
179: strbnd ( 20.000, -12.414, -17.160) ( 20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01)
179: torsion ( 0.019, 0.017, -0.014) ( 0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00)
179: oop ( 0.006, 0.005, -0.002) ( 0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00)
179: vdw ( -3.556, -14.019, -3.165) ( -3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 14 (-23.913, 8.348, -75.934) (-23.905, 8.353, -75.928) ( 0.03, 0.06, 0.01)
179: bond ( -7.494, 14.575, -43.264) ( -7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01)
179: angle ( -0.029, 0.011, 0.075) ( -0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01)
179: strbnd ( -7.698, 4.670, -27.652) ( -7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00)
179: torsion ( -0.018, -0.031, 0.017) ( -0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00)
179: oop ( -0.006, -0.012, 0.004) ( -0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00)
179: vdw ( -8.667, -10.865, -5.113) ( -8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 15 ( 52.205, -38.554, 47.292) ( 52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01)
179: bond ( 35.751, -12.136, 26.876) ( 35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01)
179: angle ( -0.014, -0.007, 0.078) ( -0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01)
179: strbnd ( 20.000, -12.414, 17.157) ( 20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01)
179: torsion ( 0.019, 0.017, 0.014) ( 0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00)
179: oop ( 0.006, 0.005, 0.002) ( 0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00)
179: vdw ( -3.556, -14.019, 3.164) ( -3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 16 (-70.710, 37.607, -0.007) (-70.701, 37.611, 0.000) ( 0.01, 0.01, 0.00)
179: bond (-34.133, 31.159, -0.003) (-34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00)
179: angle ( -0.024, 0.050, -0.002) ( -0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00)
179: strbnd (-24.743, 15.275, -0.001) (-24.742, 15.276, 0.000) ( 0.00, 0.00, 0.00)
179: torsion ( 0.006, 0.020, -0.000) ( 0.006, 0.021, 0.000) ( 0.00, 0.00, 0.00)
179: oop ( 0.005, 0.010, -0.000) ( 0.005, 0.011, -0.000) ( 0.00, 0.00, 0.00)
179: vdw (-11.821, -8.908, -0.000) (-11.821, -8.908, 0.000) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 17 ( 38.542, -47.306, -52.215) ( 38.549, -47.297, -52.209) ( 0.02, 0.02, 0.01)
179: bond ( 12.130, -26.884, -35.755) ( 12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01)
179: angle ( 0.005, -0.081, 0.012) ( 0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00)
179: strbnd ( 12.412, -17.160, -20.001) ( 12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00)
179: torsion ( -0.017, -0.014, -0.020) ( -0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00)
179: oop ( -0.006, -0.002, -0.006) ( -0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00)
183: 1 ( 75.919, 23.900, -8.357) ( 75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04)
183: bond ( 43.256, 7.487, -14.578) ( 43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01)
183: angle ( -0.077, 0.026, -0.013) ( -0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00)
183: strbnd ( 27.650, 7.696, -4.671) ( 27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01)
183: torsion ( -0.018, 0.018, 0.030) ( -0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00)
183: oop ( -0.004, 0.006, 0.012) ( -0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00)
183: vdw ( 5.113, 8.667, 10.865) ( 5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 2 ( -0.007, 70.694, -37.613) ( 0.000, 70.701, -37.611) ( 0.00, 0.01, 0.01)
183: bond ( -0.003, 34.123, -31.161) ( 0.000, 34.128, -31.160) ( 0.00, 0.01, 0.00)
183: angle ( -0.002, 0.021, -0.051) ( 0.000, 0.022, -0.051) ( 0.00, 0.00, 0.00)
183: strbnd ( -0.001, 24.741, -15.277) ( -0.000, 24.742, -15.276) ( 0.00, 0.00, 0.00)
183: torsion ( -0.000, -0.007, -0.022) ( 0.000, -0.006, -0.021) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.005, -0.010) ( 0.000, -0.005, -0.011) ( 0.00, 0.00, 0.00)
183: vdw ( -0.000, 11.821, 8.908) ( 0.000, 11.821, 8.908) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 3 ( -0.007, -70.710, -37.613) ( 0.000, -70.701, -37.611) ( 0.00, 0.01, 0.01)
183: bond ( -0.003, -34.133, -31.161) ( 0.000, -34.128, -31.160) ( 0.00, 0.01, 0.00)
183: angle ( -0.002, -0.024, -0.051) ( 0.000, -0.022, -0.051) ( 0.00, 0.00, 0.00)
183: strbnd ( -0.001, -24.743, -15.277) ( 0.000, -24.742, -15.276) ( 0.00, 0.00, 0.00)
183: torsion ( -0.000, 0.006, -0.022) ( 0.000, 0.006, -0.021) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, 0.005, -0.010) ( 0.000, 0.005, -0.011) ( 0.00, 0.00, 0.00)
183: vdw ( -0.000, -11.821, 8.908) ( -0.000, -11.821, 8.908) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 4 ( 75.919, -23.913, -8.357) ( 75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04)
183: bond ( 43.256, -7.494, -14.578) ( 43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01)
183: angle ( -0.077, -0.029, -0.013) ( -0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00)
183: strbnd ( 27.650, -7.698, -4.671) ( 27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01)
183: torsion ( -0.018, -0.018, 0.030) ( -0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00)
183: oop ( -0.004, -0.006, 0.012) ( -0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00)
183: vdw ( 5.113, -8.667, 10.865) ( 5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 5 (-38.554, 47.292, -52.215) (-38.549, 47.297, -52.209) ( 0.01, 0.01, 0.01)
183: bond (-12.136, 26.876, -35.755) (-12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01)
183: angle ( -0.007, 0.078, 0.012) ( -0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00)
183: strbnd (-12.414, 17.157, -20.001) (-12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00)
183: torsion ( 0.017, 0.014, -0.020) ( 0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00)
183: oop ( 0.005, 0.002, -0.006) ( 0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00)
183: vdw (-14.019, 3.164, 3.556) (-14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 6 (-38.554, -47.306, -52.215) (-38.549, -47.297, -52.209) ( 0.01, 0.02, 0.01)
183: bond (-12.136, -26.884, -35.755) (-12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01)
183: angle ( -0.007, -0.081, 0.012) ( -0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00)
183: strbnd (-12.414, -17.160, -20.001) (-12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00)
181: bond ( 26.876, -35.755, 12.130) ( 26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03)
181: angle ( 0.078, 0.012, 0.005) ( 0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00)
181: strbnd ( 17.157, -20.001, 12.412) ( 17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01)
181: torsion ( 0.014, -0.020, -0.017) ( 0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00)
181: oop ( 0.002, -0.006, -0.006) ( 0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00)
181: vdw ( 3.164, 3.556, 14.019) ( 3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 13 ( 52.205, -38.554, -47.306) ( 52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02)
181: bond ( 35.751, -12.136, -26.884) ( 35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01)
181: angle ( -0.014, -0.007, -0.081) ( -0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01)
181: strbnd ( 20.000, -12.414, -17.160) ( 20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01)
181: torsion ( 0.019, 0.017, -0.014) ( 0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00)
181: oop ( 0.006, 0.005, -0.002) ( 0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00)
181: vdw ( -3.556, -14.019, -3.165) ( -3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 14 (-23.913, 8.348, -75.934) (-23.905, 8.353, -75.928) ( 0.03, 0.06, 0.01)
181: bond ( -7.494, 14.575, -43.264) ( -7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01)
181: angle ( -0.029, 0.011, 0.075) ( -0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01)
181: strbnd ( -7.698, 4.670, -27.652) ( -7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00)
181: torsion ( -0.018, -0.031, 0.017) ( -0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00)
181: oop ( -0.006, -0.012, 0.004) ( -0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00)
181: vdw ( -8.667, -10.865, -5.113) ( -8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 15 ( 52.205, -38.554, 47.292) ( 52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01)
181: bond ( 35.751, -12.136, 26.876) ( 35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01)
181: angle ( -0.014, -0.007, 0.078) ( -0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01)
181: strbnd ( 20.000, -12.414, 17.157) ( 20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01)
181: torsion ( 0.019, 0.017, 0.014) ( 0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00)
181: oop ( 0.006, 0.005, 0.002) ( 0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00)
181: vdw ( -3.556, -14.019, 3.164) ( -3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 16 (-70.710, 37.607, -0.007) (-70.701, 37.611, 0.000) ( 0.01, 0.01, 0.00)
181: bond (-34.133, 31.159, -0.003) (-34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00)
181: angle ( -0.024, 0.050, -0.002) ( -0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00)
181: strbnd (-24.743, 15.275, -0.001) (-24.742, 15.276, 0.000) ( 0.00, 0.00, 0.00)
181: torsion ( 0.006, 0.020, -0.000) ( 0.006, 0.021, 0.000) ( 0.00, 0.00, 0.00)
181: oop ( 0.005, 0.010, -0.000) ( 0.005, 0.011, -0.000) ( 0.00, 0.00, 0.00)
181: vdw (-11.821, -8.908, -0.000) (-11.821, -8.908, 0.000) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 17 ( 38.542, -47.306, -52.215) ( 38.549, -47.297, -52.209) ( 0.02, 0.02, 0.01)
181: bond ( 12.130, -26.884, -35.755) ( 12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01)
181: angle ( 0.005, -0.081, 0.012) ( 0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00)
181: strbnd ( 12.412, -17.160, -20.001) ( 12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00)
181: torsion ( -0.017, -0.014, -0.020) ( -0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00)
181: oop ( -0.006, -0.002, -0.006) ( -0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00)
179: vdw ( 14.019, -3.165, 3.556) ( 14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 18 (-47.306, 52.205, 38.542) (-47.297, 52.209, 38.549) ( 0.02, 0.01, 0.02)
179: bond (-26.884, 35.751, 12.130) (-26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03)
179: angle ( -0.081, -0.014, 0.005) ( -0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00)
179: strbnd (-17.160, 20.000, 12.412) (-17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01)
179: torsion ( -0.014, 0.019, -0.017) ( -0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00)
179: oop ( -0.002, 0.006, -0.006) ( -0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00)
179: vdw ( -3.165, -3.556, 14.019) ( -3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 19 (-23.913, 8.348, 75.919) (-23.905, 8.353, 75.928) ( 0.03, 0.06, 0.01)
179: bond ( -7.494, 14.575, 43.256) ( -7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01)
179: angle ( -0.029, 0.011, -0.077) ( -0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01)
179: strbnd ( -7.698, 4.670, 27.650) ( -7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00)
179: torsion ( -0.018, -0.031, -0.018) ( -0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00)
179: oop ( -0.006, -0.012, -0.004) ( -0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00)
179: vdw ( -8.667, -10.865, 5.113) ( -8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 20 ( 23.900, 8.348, -75.934) ( 23.905, 8.353, -75.928) ( 0.02, 0.06, 0.01)
179: bond ( 7.487, 14.575, -43.264) ( 7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01)
179: angle ( 0.026, 0.011, 0.075) ( 0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01)
179: strbnd ( 7.696, 4.670, -27.652) ( 7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00)
179: torsion ( 0.018, -0.031, 0.017) ( 0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00)
179: oop ( 0.006, -0.012, 0.004) ( 0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00)
179: vdw ( 8.667, -10.865, -5.113) ( 8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 21 ( 38.542, 47.292, -52.215) ( 38.549, 47.297, -52.209) ( 0.02, 0.01, 0.01)
179: bond ( 12.130, 26.876, -35.755) ( 12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01)
179: angle ( 0.005, 0.078, 0.012) ( 0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00)
179: strbnd ( 12.412, 17.157, -20.001) ( 12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00)
179: torsion ( -0.017, 0.014, -0.020) ( -0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00)
179: oop ( -0.006, 0.002, -0.006) ( -0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00)
179: vdw ( 14.019, 3.164, 3.556) ( 14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 22 ( 37.607, -0.007, 70.694) ( 37.611, -0.000, 70.701) ( 0.01, 0.00, 0.01)
179: bond ( 31.159, -0.003, 34.123) ( 31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01)
179: angle ( 0.050, -0.002, 0.021) ( 0.051, 0.000, 0.022) ( 0.00, 0.00, 0.00)
179: strbnd ( 15.275, -0.001, 24.741) ( 15.276, -0.000, 24.742) ( 0.00, 0.00, 0.00)
179: torsion ( 0.020, -0.000, -0.007) ( 0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00)
179: oop ( 0.010, -0.000, -0.005) ( 0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00)
179: vdw ( -8.908, -0.000, 11.821) ( -8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 23 ( 52.205, 38.542, -47.306) ( 52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02)
179: bond ( 35.751, 12.130, -26.884) ( 35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01)
183: torsion ( 0.017, -0.014, -0.020) ( 0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00)
183: oop ( 0.005, -0.002, -0.006) ( 0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00)
183: vdw (-14.019, -3.165, 3.556) (-14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 7 (-75.934, 23.900, -8.357) (-75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04)
183: bond (-43.264, 7.487, -14.578) (-43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01)
183: angle ( 0.075, 0.026, -0.013) ( 0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00)
183: strbnd (-27.652, 7.696, -4.671) (-27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01)
183: torsion ( 0.017, 0.018, 0.030) ( 0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00)
183: oop ( 0.004, 0.006, 0.012) ( 0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00)
183: vdw ( -5.113, 8.667, 10.865) ( -5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 8 (-75.934, -23.913, -8.357) (-75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04)
183: bond (-43.264, -7.494, -14.578) (-43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01)
183: angle ( 0.075, -0.029, -0.013) ( 0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00)
183: strbnd (-27.652, -7.698, -4.671) (-27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01)
183: torsion ( 0.017, -0.018, 0.030) ( 0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00)
183: oop ( 0.004, -0.006, 0.012) ( 0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00)
183: vdw ( -5.113, -8.667, 10.865) ( -5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 9 ( 47.292, 52.205, 38.542) ( 47.297, 52.209, 38.549) ( 0.01, 0.01, 0.02)
183: bond ( 26.876, 35.751, 12.130) ( 26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03)
183: angle ( 0.078, -0.014, 0.005) ( 0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00)
183: strbnd ( 17.157, 20.000, 12.412) ( 17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01)
183: torsion ( 0.014, 0.019, -0.017) ( 0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00)
183: oop ( 0.002, 0.006, -0.006) ( 0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00)
183: vdw ( 3.164, -3.556, 14.019) ( 3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 10 ( 8.348, 75.919, 23.900) ( 8.353, 75.928, 23.905) ( 0.06, 0.01, 0.02)
183: bond ( 14.575, 43.256, 7.487) ( 14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04)
183: angle ( 0.011, -0.077, 0.026) ( 0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00)
183: strbnd ( 4.670, 27.650, 7.696) ( 4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01)
183: torsion ( -0.031, -0.018, 0.018) ( -0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00)
183: oop ( -0.012, -0.004, 0.006) ( -0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00)
183: vdw (-10.865, 5.113, 8.667) (-10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 11 ( 8.348, -75.934, 23.900) ( 8.353, -75.928, 23.905) ( 0.06, 0.01, 0.02)
183: bond ( 14.575, -43.264, 7.487) ( 14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04)
183: angle ( 0.011, 0.075, 0.026) ( 0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00)
183: strbnd ( 4.670, -27.652, 7.696) ( 4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01)
183: torsion ( -0.031, 0.017, 0.018) ( -0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00)
183: oop ( -0.012, 0.004, 0.006) ( -0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00)
183: vdw (-10.865, -5.113, 8.667) (-10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 12 ( 47.292, -52.215, 38.542) ( 47.297, -52.209, 38.549) ( 0.01, 0.01, 0.02)
181: vdw ( 14.019, -3.165, 3.556) ( 14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 18 (-47.306, 52.205, 38.542) (-47.297, 52.209, 38.549) ( 0.02, 0.01, 0.02)
181: bond (-26.884, 35.751, 12.130) (-26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03)
181: angle ( -0.081, -0.014, 0.005) ( -0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00)
181: strbnd (-17.160, 20.000, 12.412) (-17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01)
181: torsion ( -0.014, 0.019, -0.017) ( -0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00)
181: oop ( -0.002, 0.006, -0.006) ( -0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00)
181: vdw ( -3.165, -3.556, 14.019) ( -3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 19 (-23.913, 8.348, 75.919) (-23.905, 8.353, 75.928) ( 0.03, 0.06, 0.01)
181: bond ( -7.494, 14.575, 43.256) ( -7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01)
181: angle ( -0.029, 0.011, -0.077) ( -0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01)
181: strbnd ( -7.698, 4.670, 27.650) ( -7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00)
181: torsion ( -0.018, -0.031, -0.018) ( -0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00)
181: oop ( -0.006, -0.012, -0.004) ( -0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00)
181: vdw ( -8.667, -10.865, 5.113) ( -8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 20 ( 23.900, 8.348, -75.934) ( 23.905, 8.353, -75.928) ( 0.02, 0.06, 0.01)
181: bond ( 7.487, 14.575, -43.264) ( 7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01)
181: angle ( 0.026, 0.011, 0.075) ( 0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01)
181: strbnd ( 7.696, 4.670, -27.652) ( 7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00)
181: torsion ( 0.018, -0.031, 0.017) ( 0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00)
181: oop ( 0.006, -0.012, 0.004) ( 0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00)
181: vdw ( 8.667, -10.865, -5.113) ( 8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 21 ( 38.542, 47.292, -52.215) ( 38.549, 47.297, -52.209) ( 0.02, 0.01, 0.01)
181: bond ( 12.130, 26.876, -35.755) ( 12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01)
181: angle ( 0.005, 0.078, 0.012) ( 0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00)
181: strbnd ( 12.412, 17.157, -20.001) ( 12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00)
181: torsion ( -0.017, 0.014, -0.020) ( -0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00)
181: oop ( -0.006, 0.002, -0.006) ( -0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00)
181: vdw ( 14.019, 3.164, 3.556) ( 14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 22 ( 37.607, -0.007, 70.694) ( 37.611, -0.000, 70.701) ( 0.01, 0.00, 0.01)
181: bond ( 31.159, -0.003, 34.123) ( 31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01)
181: angle ( 0.050, -0.002, 0.021) ( 0.051, 0.000, 0.022) ( 0.00, 0.00, 0.00)
181: strbnd ( 15.275, -0.001, 24.741) ( 15.276, -0.000, 24.742) ( 0.00, 0.00, 0.00)
181: torsion ( 0.020, -0.000, -0.007) ( 0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00)
181: oop ( 0.010, -0.000, -0.005) ( 0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00)
181: vdw ( -8.908, -0.000, 11.821) ( -8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 23 ( 52.205, 38.542, -47.306) ( 52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02)
181: bond ( 35.751, 12.130, -26.884) ( 35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01)
179: angle ( -0.014, 0.005, -0.081) ( -0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01)
179: strbnd ( 20.000, 12.412, -17.160) ( 20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01)
179: torsion ( 0.019, -0.017, -0.014) ( 0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00)
179: oop ( 0.006, -0.006, -0.002) ( 0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00)
179: vdw ( -3.556, 14.019, -3.165) ( -3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 24 ( -8.357, -75.934, 23.900) ( -8.353, -75.928, 23.905) ( 0.04, 0.01, 0.02)
179: bond (-14.578, -43.264, 7.487) (-14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04)
179: angle ( -0.013, 0.075, 0.026) ( -0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00)
179: strbnd ( -4.671, -27.652, 7.696) ( -4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01)
179: torsion ( 0.030, 0.017, 0.018) ( 0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00)
179: oop ( 0.012, 0.004, 0.006) ( 0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00)
179: vdw ( 10.865, -5.113, 8.667) ( 10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 25 (-23.913, -8.357, -75.934) (-23.905, -8.353, -75.928) ( 0.03, 0.04, 0.01)
179: bond ( -7.494, -14.578, -43.264) ( -7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01)
179: angle ( -0.029, -0.013, 0.075) ( -0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01)
179: strbnd ( -7.698, -4.671, -27.652) ( -7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00)
179: torsion ( -0.018, 0.030, 0.017) ( -0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00)
179: oop ( -0.006, 0.012, 0.004) ( -0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00)
179: vdw ( -8.667, 10.865, -5.113) ( -8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 26 (-47.306, -52.215, 38.542) (-47.297, -52.209, 38.549) ( 0.02, 0.01, 0.02)
179: bond (-26.884, -35.755, 12.130) (-26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03)
179: angle ( -0.081, 0.012, 0.005) ( -0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00)
179: strbnd (-17.160, -20.001, 12.412) (-17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01)
179: torsion ( -0.014, -0.020, -0.017) ( -0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00)
179: oop ( -0.002, -0.006, -0.006) ( -0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00)
179: vdw ( -3.165, 3.556, 14.019) ( -3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 27 ( 52.205, 38.542, 47.292) ( 52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01)
179: bond ( 35.751, 12.130, 26.876) ( 35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01)
179: angle ( -0.014, 0.005, 0.078) ( -0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01)
179: strbnd ( 20.000, 12.412, 17.157) ( 20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01)
179: torsion ( 0.019, -0.017, 0.014) ( 0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00)
179: oop ( 0.006, -0.006, 0.002) ( 0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00)
179: vdw ( -3.556, 14.019, 3.164) ( -3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 28 (-70.710, -37.613, -0.007) (-70.701, -37.611, 0.000) ( 0.01, 0.01, 0.00)
179: bond (-34.133, -31.161, -0.003) (-34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00)
179: angle ( -0.024, -0.051, -0.002) ( -0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00)
179: strbnd (-24.743, -15.277, -0.001) (-24.742, -15.276, 0.000) ( 0.00, 0.00, 0.00)
179: torsion ( 0.006, -0.022, -0.000) ( 0.006, -0.021, -0.000) ( 0.00, 0.00, 0.00)
179: oop ( 0.005, -0.010, -0.000) ( 0.005, -0.011, -0.000) ( 0.00, 0.00, 0.00)
179: vdw (-11.821, 8.908, -0.000) (-11.821, 8.908, 0.000) ( 0.00, 0.00, 0.00)
183: bond ( 26.876, -35.755, 12.130) ( 26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03)
183: angle ( 0.078, 0.012, 0.005) ( 0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00)
183: strbnd ( 17.157, -20.001, 12.412) ( 17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01)
183: torsion ( 0.014, -0.020, -0.017) ( 0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00)
183: oop ( 0.002, -0.006, -0.006) ( 0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00)
183: vdw ( 3.164, 3.556, 14.019) ( 3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 13 ( 52.205, -38.554, -47.306) ( 52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02)
183: bond ( 35.751, -12.136, -26.884) ( 35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01)
183: angle ( -0.014, -0.007, -0.081) ( -0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01)
183: strbnd ( 20.000, -12.414, -17.160) ( 20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01)
183: torsion ( 0.019, 0.017, -0.014) ( 0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00)
183: oop ( 0.006, 0.005, -0.002) ( 0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00)
183: vdw ( -3.556, -14.019, -3.165) ( -3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 14 (-23.913, 8.348, -75.934) (-23.905, 8.353, -75.928) ( 0.03, 0.06, 0.01)
183: bond ( -7.494, 14.575, -43.264) ( -7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01)
183: angle ( -0.029, 0.011, 0.075) ( -0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01)
183: strbnd ( -7.698, 4.670, -27.652) ( -7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00)
183: torsion ( -0.018, -0.031, 0.017) ( -0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00)
183: oop ( -0.006, -0.012, 0.004) ( -0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00)
183: vdw ( -8.667, -10.865, -5.113) ( -8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 15 ( 52.205, -38.554, 47.292) ( 52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01)
183: bond ( 35.751, -12.136, 26.876) ( 35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01)
183: angle ( -0.014, -0.007, 0.078) ( -0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01)
183: strbnd ( 20.000, -12.414, 17.157) ( 20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01)
183: torsion ( 0.019, 0.017, 0.014) ( 0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00)
183: oop ( 0.006, 0.005, 0.002) ( 0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00)
183: vdw ( -3.556, -14.019, 3.164) ( -3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 16 (-70.710, 37.607, -0.007) (-70.701, 37.611, 0.000) ( 0.01, 0.01, 0.00)
183: bond (-34.133, 31.159, -0.003) (-34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00)
183: angle ( -0.024, 0.050, -0.002) ( -0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00)
183: strbnd (-24.743, 15.275, -0.001) (-24.742, 15.276, 0.000) ( 0.00, 0.00, 0.00)
183: torsion ( 0.006, 0.020, -0.000) ( 0.006, 0.021, 0.000) ( 0.00, 0.00, 0.00)
183: oop ( 0.005, 0.010, -0.000) ( 0.005, 0.011, -0.000) ( 0.00, 0.00, 0.00)
183: vdw (-11.821, -8.908, -0.000) (-11.821, -8.908, 0.000) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 17 ( 38.542, -47.306, -52.215) ( 38.549, -47.297, -52.209) ( 0.02, 0.02, 0.01)
183: bond ( 12.130, -26.884, -35.755) ( 12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01)
183: angle ( 0.005, -0.081, 0.012) ( 0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00)
183: strbnd ( 12.412, -17.160, -20.001) ( 12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00)
183: torsion ( -0.017, -0.014, -0.020) ( -0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00)
183: oop ( -0.006, -0.002, -0.006) ( -0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00)
181: angle ( -0.014, 0.005, -0.081) ( -0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01)
181: strbnd ( 20.000, 12.412, -17.160) ( 20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01)
181: torsion ( 0.019, -0.017, -0.014) ( 0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00)
181: oop ( 0.006, -0.006, -0.002) ( 0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00)
181: vdw ( -3.556, 14.019, -3.165) ( -3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 24 ( -8.357, -75.934, 23.900) ( -8.353, -75.928, 23.905) ( 0.04, 0.01, 0.02)
181: bond (-14.578, -43.264, 7.487) (-14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04)
181: angle ( -0.013, 0.075, 0.026) ( -0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00)
181: strbnd ( -4.671, -27.652, 7.696) ( -4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01)
181: torsion ( 0.030, 0.017, 0.018) ( 0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00)
181: oop ( 0.012, 0.004, 0.006) ( 0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00)
181: vdw ( 10.865, -5.113, 8.667) ( 10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 25 (-23.913, -8.357, -75.934) (-23.905, -8.353, -75.928) ( 0.03, 0.04, 0.01)
181: bond ( -7.494, -14.578, -43.264) ( -7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01)
181: angle ( -0.029, -0.013, 0.075) ( -0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01)
181: strbnd ( -7.698, -4.671, -27.652) ( -7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00)
181: torsion ( -0.018, 0.030, 0.017) ( -0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00)
181: oop ( -0.006, 0.012, 0.004) ( -0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00)
181: vdw ( -8.667, 10.865, -5.113) ( -8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 26 (-47.306, -52.215, 38.542) (-47.297, -52.209, 38.549) ( 0.02, 0.01, 0.02)
181: bond (-26.884, -35.755, 12.130) (-26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03)
181: angle ( -0.081, 0.012, 0.005) ( -0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00)
181: strbnd (-17.160, -20.001, 12.412) (-17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01)
181: torsion ( -0.014, -0.020, -0.017) ( -0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00)
181: oop ( -0.002, -0.006, -0.006) ( -0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00)
181: vdw ( -3.165, 3.556, 14.019) ( -3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 27 ( 52.205, 38.542, 47.292) ( 52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01)
181: bond ( 35.751, 12.130, 26.876) ( 35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01)
181: angle ( -0.014, 0.005, 0.078) ( -0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01)
181: strbnd ( 20.000, 12.412, 17.157) ( 20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01)
181: torsion ( 0.019, -0.017, 0.014) ( 0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00)
181: oop ( 0.006, -0.006, 0.002) ( 0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00)
181: vdw ( -3.556, 14.019, 3.164) ( -3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 28 (-70.710, -37.613, -0.007) (-70.701, -37.611, 0.000) ( 0.01, 0.01, 0.00)
181: bond (-34.133, -31.161, -0.003) (-34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00)
181: angle ( -0.024, -0.051, -0.002) ( -0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00)
181: strbnd (-24.743, -15.277, -0.001) (-24.742, -15.276, 0.000) ( 0.00, 0.00, 0.00)
181: torsion ( 0.006, -0.022, -0.000) ( 0.006, -0.021, -0.000) ( 0.00, 0.00, 0.00)
181: oop ( 0.005, -0.010, -0.000) ( 0.005, -0.011, -0.000) ( 0.00, 0.00, 0.00)
181: vdw (-11.821, 8.908, -0.000) (-11.821, 8.908, 0.000) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 29 ( 23.900, -8.357, -75.934) ( 23.905, -8.353, -75.928) ( 0.02, 0.04, 0.01)
179: bond ( 7.487, -14.578, -43.264) ( 7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01)
179: angle ( 0.026, -0.013, 0.075) ( 0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01)
179: strbnd ( 7.696, -4.671, -27.652) ( 7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00)
179: torsion ( 0.018, 0.030, 0.017) ( 0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00)
179: oop ( 0.006, 0.012, 0.004) ( 0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00)
179: vdw ( 8.667, 10.865, -5.113) ( 8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 30 ( 70.694, 37.607, -0.007) ( 70.701, 37.611, 0.000) ( 0.01, 0.01, 0.00)
179: bond ( 34.123, 31.159, -0.003) ( 34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00)
179: angle ( 0.021, 0.050, -0.002) ( 0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00)
179: strbnd ( 24.741, 15.275, -0.001) ( 24.742, 15.276, 0.000) ( 0.00, 0.00, 0.00)
179: torsion ( -0.007, 0.020, -0.000) ( -0.006, 0.021, 0.000) ( 0.00, 0.00, 0.00)
179: oop ( -0.005, 0.010, -0.000) ( -0.005, 0.011, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 11.821, -8.908, -0.000) ( 11.821, -8.908, 0.000) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 31 ( 37.607, -0.007, -70.710) ( 37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01)
179: bond ( 31.159, -0.003, -34.133) ( 31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01)
179: angle ( 0.050, -0.002, -0.024) ( 0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00)
179: strbnd ( 15.275, -0.001, -24.743) ( 15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00)
179: torsion ( 0.020, -0.000, 0.006) ( 0.021, -0.000, 0.006) ( 0.00, 0.00, 0.00)
179: oop ( 0.010, -0.000, 0.005) ( 0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00)
179: vdw ( -8.908, -0.000, -11.821) ( -8.908, 0.000, -11.821) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 32 ( -8.357, 75.919, 23.900) ( -8.353, 75.928, 23.905) ( 0.04, 0.01, 0.02)
179: bond (-14.578, 43.256, 7.487) (-14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04)
179: angle ( -0.013, -0.077, 0.026) ( -0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00)
179: strbnd ( -4.671, 27.650, 7.696) ( -4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01)
179: torsion ( 0.030, -0.018, 0.018) ( 0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00)
179: oop ( 0.012, -0.004, 0.006) ( 0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00)
179: vdw ( 10.865, 5.113, 8.667) ( 10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 33 (-23.913, -8.357, 75.919) (-23.905, -8.353, 75.928) ( 0.03, 0.04, 0.01)
179: bond ( -7.494, -14.578, 43.256) ( -7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01)
179: angle ( -0.029, -0.013, -0.077) ( -0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01)
179: strbnd ( -7.698, -4.671, 27.650) ( -7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00)
179: torsion ( -0.018, 0.030, -0.018) ( -0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00)
179: oop ( -0.006, 0.012, -0.004) ( -0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00)
179: vdw ( -8.667, 10.865, 5.113) ( -8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 34 ( 70.694, -37.613, -0.007) ( 70.701, -37.611, 0.000) ( 0.01, 0.01, 0.00)
179: bond ( 34.123, -31.161, -0.003) ( 34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00)
179: angle ( 0.021, -0.051, -0.002) ( 0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00)
179: strbnd ( 24.741, -15.277, -0.001) ( 24.742, -15.276, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 14.019, -3.165, 3.556) ( 14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 18 (-47.306, 52.205, 38.542) (-47.297, 52.209, 38.549) ( 0.02, 0.01, 0.02)
183: bond (-26.884, 35.751, 12.130) (-26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03)
183: angle ( -0.081, -0.014, 0.005) ( -0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00)
183: strbnd (-17.160, 20.000, 12.412) (-17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01)
183: torsion ( -0.014, 0.019, -0.017) ( -0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00)
183: oop ( -0.002, 0.006, -0.006) ( -0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00)
183: vdw ( -3.165, -3.556, 14.019) ( -3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 19 (-23.913, 8.348, 75.919) (-23.905, 8.353, 75.928) ( 0.03, 0.06, 0.01)
183: bond ( -7.494, 14.575, 43.256) ( -7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01)
183: angle ( -0.029, 0.011, -0.077) ( -0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01)
183: strbnd ( -7.698, 4.670, 27.650) ( -7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00)
183: torsion ( -0.018, -0.031, -0.018) ( -0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00)
183: oop ( -0.006, -0.012, -0.004) ( -0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00)
183: vdw ( -8.667, -10.865, 5.113) ( -8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 20 ( 23.900, 8.348, -75.934) ( 23.905, 8.353, -75.928) ( 0.02, 0.06, 0.01)
183: bond ( 7.487, 14.575, -43.264) ( 7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01)
183: angle ( 0.026, 0.011, 0.075) ( 0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01)
183: strbnd ( 7.696, 4.670, -27.652) ( 7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00)
183: torsion ( 0.018, -0.031, 0.017) ( 0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00)
183: oop ( 0.006, -0.012, 0.004) ( 0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00)
183: vdw ( 8.667, -10.865, -5.113) ( 8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 21 ( 38.542, 47.292, -52.215) ( 38.549, 47.297, -52.209) ( 0.02, 0.01, 0.01)
183: bond ( 12.130, 26.876, -35.755) ( 12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01)
183: angle ( 0.005, 0.078, 0.012) ( 0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00)
183: strbnd ( 12.412, 17.157, -20.001) ( 12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00)
183: torsion ( -0.017, 0.014, -0.020) ( -0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00)
183: oop ( -0.006, 0.002, -0.006) ( -0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00)
183: vdw ( 14.019, 3.164, 3.556) ( 14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 22 ( 37.607, -0.007, 70.694) ( 37.611, -0.000, 70.701) ( 0.01, 0.00, 0.01)
183: bond ( 31.159, -0.003, 34.123) ( 31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01)
183: angle ( 0.050, -0.002, 0.021) ( 0.051, 0.000, 0.022) ( 0.00, 0.00, 0.00)
183: strbnd ( 15.275, -0.001, 24.741) ( 15.276, -0.000, 24.742) ( 0.00, 0.00, 0.00)
183: torsion ( 0.020, -0.000, -0.007) ( 0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00)
183: oop ( 0.010, -0.000, -0.005) ( 0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00)
183: vdw ( -8.908, -0.000, 11.821) ( -8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 23 ( 52.205, 38.542, -47.306) ( 52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02)
183: bond ( 35.751, 12.130, -26.884) ( 35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 29 ( 23.900, -8.357, -75.934) ( 23.905, -8.353, -75.928) ( 0.02, 0.04, 0.01)
181: bond ( 7.487, -14.578, -43.264) ( 7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01)
181: angle ( 0.026, -0.013, 0.075) ( 0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01)
181: strbnd ( 7.696, -4.671, -27.652) ( 7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00)
181: torsion ( 0.018, 0.030, 0.017) ( 0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00)
181: oop ( 0.006, 0.012, 0.004) ( 0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00)
181: vdw ( 8.667, 10.865, -5.113) ( 8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 30 ( 70.694, 37.607, -0.007) ( 70.701, 37.611, 0.000) ( 0.01, 0.01, 0.00)
181: bond ( 34.123, 31.159, -0.003) ( 34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00)
181: angle ( 0.021, 0.050, -0.002) ( 0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00)
181: strbnd ( 24.741, 15.275, -0.001) ( 24.742, 15.276, 0.000) ( 0.00, 0.00, 0.00)
181: torsion ( -0.007, 0.020, -0.000) ( -0.006, 0.021, 0.000) ( 0.00, 0.00, 0.00)
181: oop ( -0.005, 0.010, -0.000) ( -0.005, 0.011, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 11.821, -8.908, -0.000) ( 11.821, -8.908, 0.000) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 31 ( 37.607, -0.007, -70.710) ( 37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01)
181: bond ( 31.159, -0.003, -34.133) ( 31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01)
181: angle ( 0.050, -0.002, -0.024) ( 0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00)
181: strbnd ( 15.275, -0.001, -24.743) ( 15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00)
181: torsion ( 0.020, -0.000, 0.006) ( 0.021, -0.000, 0.006) ( 0.00, 0.00, 0.00)
181: oop ( 0.010, -0.000, 0.005) ( 0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00)
181: vdw ( -8.908, -0.000, -11.821) ( -8.908, 0.000, -11.821) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 32 ( -8.357, 75.919, 23.900) ( -8.353, 75.928, 23.905) ( 0.04, 0.01, 0.02)
181: bond (-14.578, 43.256, 7.487) (-14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04)
181: angle ( -0.013, -0.077, 0.026) ( -0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00)
181: strbnd ( -4.671, 27.650, 7.696) ( -4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01)
181: torsion ( 0.030, -0.018, 0.018) ( 0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00)
181: oop ( 0.012, -0.004, 0.006) ( 0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00)
181: vdw ( 10.865, 5.113, 8.667) ( 10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 33 (-23.913, -8.357, 75.919) (-23.905, -8.353, 75.928) ( 0.03, 0.04, 0.01)
181: bond ( -7.494, -14.578, 43.256) ( -7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01)
181: angle ( -0.029, -0.013, -0.077) ( -0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01)
181: strbnd ( -7.698, -4.671, 27.650) ( -7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00)
181: torsion ( -0.018, 0.030, -0.018) ( -0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00)
181: oop ( -0.006, 0.012, -0.004) ( -0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00)
181: vdw ( -8.667, 10.865, 5.113) ( -8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 34 ( 70.694, -37.613, -0.007) ( 70.701, -37.611, 0.000) ( 0.01, 0.01, 0.00)
181: bond ( 34.123, -31.161, -0.003) ( 34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00)
181: angle ( 0.021, -0.051, -0.002) ( 0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00)
181: strbnd ( 24.741, -15.277, -0.001) ( 24.742, -15.276, 0.000) ( 0.00, 0.00, 0.00)
179: torsion ( -0.007, -0.022, -0.000) ( -0.006, -0.021, 0.000) ( 0.00, 0.00, 0.00)
179: oop ( -0.005, -0.010, -0.000) ( -0.005, -0.011, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 11.821, 8.908, -0.000) ( 11.821, 8.908, -0.000) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 35 (-52.215, 38.542, -47.306) (-52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02)
179: bond (-35.755, 12.130, -26.884) (-35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01)
179: angle ( 0.012, 0.005, -0.081) ( 0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01)
179: strbnd (-20.001, 12.412, -17.160) (-20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01)
179: torsion ( -0.020, -0.017, -0.014) ( -0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00)
179: oop ( -0.006, -0.006, -0.002) ( -0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00)
179: vdw ( 3.556, 14.019, -3.165) ( 3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 36 (-52.215, 38.542, 47.292) (-52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01)
179: bond (-35.755, 12.130, 26.876) (-35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01)
179: angle ( 0.012, 0.005, 0.078) ( 0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01)
179: strbnd (-20.001, 12.412, 17.157) (-20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01)
179: torsion ( -0.020, -0.017, 0.014) ( -0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00)
179: oop ( -0.006, -0.006, 0.002) ( -0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00)
179: vdw ( 3.556, 14.019, 3.164) ( 3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 37 (-37.613, -0.007, 70.694) (-37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01)
179: bond (-31.161, -0.003, 34.123) (-31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01)
179: angle ( -0.051, -0.002, 0.021) ( -0.051, -0.000, 0.022) ( 0.00, 0.00, 0.00)
179: strbnd (-15.277, -0.001, 24.741) (-15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00)
179: torsion ( -0.022, -0.000, -0.007) ( -0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00)
179: oop ( -0.010, -0.000, -0.005) ( -0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00)
179: vdw ( 8.908, -0.000, 11.821) ( 8.908, -0.000, 11.821) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 38 (-52.215, -38.554, -47.306) (-52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02)
179: bond (-35.755, -12.136, -26.884) (-35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01)
179: angle ( 0.012, -0.007, -0.081) ( 0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01)
179: strbnd (-20.001, -12.414, -17.160) (-20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01)
179: torsion ( -0.020, 0.017, -0.014) ( -0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00)
179: oop ( -0.006, 0.005, -0.002) ( -0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00)
179: vdw ( 3.556, -14.019, -3.165) ( 3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 39 (-52.215, -38.554, 47.292) (-52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01)
179: bond (-35.755, -12.136, 26.876) (-35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01)
179: angle ( 0.012, -0.007, 0.078) ( 0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01)
179: strbnd (-20.001, -12.414, 17.157) (-20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01)
179: torsion ( -0.020, 0.017, 0.014) ( -0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00)
179: oop ( -0.006, 0.005, 0.002) ( -0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00)
179: vdw ( 3.556, -14.019, 3.164) ( 3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: angle ( -0.014, 0.005, -0.081) ( -0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01)
183: strbnd ( 20.000, 12.412, -17.160) ( 20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01)
183: torsion ( 0.019, -0.017, -0.014) ( 0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00)
183: oop ( 0.006, -0.006, -0.002) ( 0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00)
183: vdw ( -3.556, 14.019, -3.165) ( -3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 24 ( -8.357, -75.934, 23.900) ( -8.353, -75.928, 23.905) ( 0.04, 0.01, 0.02)
183: bond (-14.578, -43.264, 7.487) (-14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04)
183: angle ( -0.013, 0.075, 0.026) ( -0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00)
183: strbnd ( -4.671, -27.652, 7.696) ( -4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01)
183: torsion ( 0.030, 0.017, 0.018) ( 0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00)
183: oop ( 0.012, 0.004, 0.006) ( 0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00)
183: vdw ( 10.865, -5.113, 8.667) ( 10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 25 (-23.913, -8.357, -75.934) (-23.905, -8.353, -75.928) ( 0.03, 0.04, 0.01)
183: bond ( -7.494, -14.578, -43.264) ( -7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01)
183: angle ( -0.029, -0.013, 0.075) ( -0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01)
183: strbnd ( -7.698, -4.671, -27.652) ( -7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00)
183: torsion ( -0.018, 0.030, 0.017) ( -0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00)
183: oop ( -0.006, 0.012, 0.004) ( -0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00)
183: vdw ( -8.667, 10.865, -5.113) ( -8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 26 (-47.306, -52.215, 38.542) (-47.297, -52.209, 38.549) ( 0.02, 0.01, 0.02)
183: bond (-26.884, -35.755, 12.130) (-26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03)
183: angle ( -0.081, 0.012, 0.005) ( -0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00)
183: strbnd (-17.160, -20.001, 12.412) (-17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01)
183: torsion ( -0.014, -0.020, -0.017) ( -0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00)
183: oop ( -0.002, -0.006, -0.006) ( -0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00)
183: vdw ( -3.165, 3.556, 14.019) ( -3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 27 ( 52.205, 38.542, 47.292) ( 52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01)
183: bond ( 35.751, 12.130, 26.876) ( 35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01)
183: angle ( -0.014, 0.005, 0.078) ( -0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01)
183: strbnd ( 20.000, 12.412, 17.157) ( 20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01)
183: torsion ( 0.019, -0.017, 0.014) ( 0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00)
183: oop ( 0.006, -0.006, 0.002) ( 0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00)
183: vdw ( -3.556, 14.019, 3.164) ( -3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 28 (-70.710, -37.613, -0.007) (-70.701, -37.611, 0.000) ( 0.01, 0.01, 0.00)
183: bond (-34.133, -31.161, -0.003) (-34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00)
183: angle ( -0.024, -0.051, -0.002) ( -0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00)
183: strbnd (-24.743, -15.277, -0.001) (-24.742, -15.276, 0.000) ( 0.00, 0.00, 0.00)
183: torsion ( 0.006, -0.022, -0.000) ( 0.006, -0.021, -0.000) ( 0.00, 0.00, 0.00)
183: oop ( 0.005, -0.010, -0.000) ( 0.005, -0.011, -0.000) ( 0.00, 0.00, 0.00)
183: vdw (-11.821, 8.908, -0.000) (-11.821, 8.908, 0.000) ( 0.00, 0.00, 0.00)
181: torsion ( -0.007, -0.022, -0.000) ( -0.006, -0.021, 0.000) ( 0.00, 0.00, 0.00)
181: oop ( -0.005, -0.010, -0.000) ( -0.005, -0.011, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 11.821, 8.908, -0.000) ( 11.821, 8.908, -0.000) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 35 (-52.215, 38.542, -47.306) (-52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02)
181: bond (-35.755, 12.130, -26.884) (-35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01)
181: angle ( 0.012, 0.005, -0.081) ( 0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01)
181: strbnd (-20.001, 12.412, -17.160) (-20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01)
181: torsion ( -0.020, -0.017, -0.014) ( -0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00)
181: oop ( -0.006, -0.006, -0.002) ( -0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00)
181: vdw ( 3.556, 14.019, -3.165) ( 3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 36 (-52.215, 38.542, 47.292) (-52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01)
181: bond (-35.755, 12.130, 26.876) (-35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01)
181: angle ( 0.012, 0.005, 0.078) ( 0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01)
181: strbnd (-20.001, 12.412, 17.157) (-20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01)
181: torsion ( -0.020, -0.017, 0.014) ( -0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00)
181: oop ( -0.006, -0.006, 0.002) ( -0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00)
181: vdw ( 3.556, 14.019, 3.164) ( 3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 37 (-37.613, -0.007, 70.694) (-37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01)
181: bond (-31.161, -0.003, 34.123) (-31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01)
181: angle ( -0.051, -0.002, 0.021) ( -0.051, -0.000, 0.022) ( 0.00, 0.00, 0.00)
181: strbnd (-15.277, -0.001, 24.741) (-15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00)
181: torsion ( -0.022, -0.000, -0.007) ( -0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00)
181: oop ( -0.010, -0.000, -0.005) ( -0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00)
181: vdw ( 8.908, -0.000, 11.821) ( 8.908, -0.000, 11.821) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 38 (-52.215, -38.554, -47.306) (-52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02)
181: bond (-35.755, -12.136, -26.884) (-35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01)
181: angle ( 0.012, -0.007, -0.081) ( 0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01)
181: strbnd (-20.001, -12.414, -17.160) (-20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01)
181: torsion ( -0.020, 0.017, -0.014) ( -0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00)
181: oop ( -0.006, 0.005, -0.002) ( -0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00)
181: vdw ( 3.556, -14.019, -3.165) ( 3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 39 (-52.215, -38.554, 47.292) (-52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01)
181: bond (-35.755, -12.136, 26.876) (-35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01)
181: angle ( 0.012, -0.007, 0.078) ( 0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01)
181: strbnd (-20.001, -12.414, 17.157) (-20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01)
181: torsion ( -0.020, 0.017, 0.014) ( -0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00)
181: oop ( -0.006, 0.005, 0.002) ( -0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00)
181: vdw ( 3.556, -14.019, 3.164) ( 3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 40 ( 23.900, -8.357, 75.919) ( 23.905, -8.353, 75.928) ( 0.02, 0.04, 0.01)
179: bond ( 7.487, -14.578, 43.256) ( 7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01)
179: angle ( 0.026, -0.013, -0.077) ( 0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01)
179: strbnd ( 7.696, -4.671, 27.650) ( 7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00)
179: torsion ( 0.018, 0.030, -0.018) ( 0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00)
179: oop ( 0.006, 0.012, -0.004) ( 0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00)
179: vdw ( 8.667, 10.865, 5.113) ( 8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 41 (-54.913, -35.524, -24.139) (-54.905, -35.518, -24.134) ( 0.02, 0.02, 0.02)
179: bond (-26.884, -35.755, -12.136) (-26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03)
179: angle ( 8.310, 2.328, 1.428) ( 8.312, 2.330, 1.429) ( 0.02, 0.05, 0.09)
179: strbnd (-33.157, -3.794, -2.400) (-33.157, -3.793, -2.399) ( 0.00, 0.02, 0.04)
179: torsion ( -0.015, -1.854, 2.983) ( -0.015, -1.853, 2.983) ( 0.00, 0.03, 0.01)
179: oop ( -0.002, -0.006, 0.005) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00)
179: vdw ( -3.165, 3.556, -14.019) ( -3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 42 ( 3.504, 53.443, 17.121) ( 3.509, 53.448, 17.126) ( 0.15, 0.01, 0.02)
179: bond (-12.452, 26.530, 26.356) (-12.448, 26.533, 26.357) ( 0.04, 0.01, 0.01)
179: angle ( -9.977, -5.385, -2.072) ( -9.975, -5.383, -2.071) ( 0.02, 0.04, 0.05)
179: strbnd ( 29.601, 21.773, 10.437) ( 29.601, 21.772, 10.438) ( 0.00, 0.00, 0.00)
179: torsion ( 1.442, 1.853, -6.723) ( 1.442, 1.853, -6.722) ( 0.02, 0.02, 0.01)
179: oop ( 0.004, 0.006, -0.012) ( 0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00)
179: vdw ( -5.113, 8.667, -10.865) ( -5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 43 ( 47.292, -52.215, -38.554) ( 47.297, -52.209, -38.549) ( 0.01, 0.01, 0.01)
179: bond ( 26.876, -35.755, -12.136) ( 26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03)
179: angle ( 0.078, 0.012, -0.007) ( 0.079, 0.013, -0.006) ( 0.01, 0.00, 0.00)
179: strbnd ( 17.157, -20.001, -12.414) ( 17.159, -20.000, -12.413) ( 0.01, 0.00, 0.01)
179: torsion ( 0.014, -0.020, 0.017) ( 0.014, -0.019, 0.017) ( 0.00, 0.00, 0.00)
179: oop ( 0.002, -0.006, 0.005) ( 0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00)
179: vdw ( 3.164, 3.556, -14.019) ( 3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 44 ( 8.348, 75.919, -23.913) ( 8.353, 75.928, -23.905) ( 0.06, 0.01, 0.03)
179: bond ( 14.575, 43.256, -7.494) ( 14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04)
179: angle ( 0.011, -0.077, -0.029) ( 0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00)
179: strbnd ( 4.670, 27.650, -7.698) ( 4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01)
179: torsion ( -0.031, -0.018, -0.018) ( -0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00)
179: oop ( -0.012, -0.004, -0.006) ( -0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00)
179: vdw (-10.865, 5.113, -8.667) (-10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 45 ( -8.357, 75.919, -23.913) ( -8.353, 75.928, -23.905) ( 0.04, 0.01, 0.03)
179: bond (-14.578, 43.256, -7.494) (-14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04)
179: angle ( -0.013, -0.077, -0.029) ( -0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00)
179: strbnd ( -4.671, 27.650, -7.698) ( -4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01)
179: torsion ( 0.030, -0.018, -0.018) ( 0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 29 ( 23.900, -8.357, -75.934) ( 23.905, -8.353, -75.928) ( 0.02, 0.04, 0.01)
183: bond ( 7.487, -14.578, -43.264) ( 7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01)
183: angle ( 0.026, -0.013, 0.075) ( 0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01)
183: strbnd ( 7.696, -4.671, -27.652) ( 7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00)
183: torsion ( 0.018, 0.030, 0.017) ( 0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00)
183: oop ( 0.006, 0.012, 0.004) ( 0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00)
183: vdw ( 8.667, 10.865, -5.113) ( 8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 30 ( 70.694, 37.607, -0.007) ( 70.701, 37.611, 0.000) ( 0.01, 0.01, 0.00)
183: bond ( 34.123, 31.159, -0.003) ( 34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00)
183: angle ( 0.021, 0.050, -0.002) ( 0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00)
183: strbnd ( 24.741, 15.275, -0.001) ( 24.742, 15.276, 0.000) ( 0.00, 0.00, 0.00)
183: torsion ( -0.007, 0.020, -0.000) ( -0.006, 0.021, 0.000) ( 0.00, 0.00, 0.00)
183: oop ( -0.005, 0.010, -0.000) ( -0.005, 0.011, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 11.821, -8.908, -0.000) ( 11.821, -8.908, 0.000) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 31 ( 37.607, -0.007, -70.710) ( 37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01)
183: bond ( 31.159, -0.003, -34.133) ( 31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01)
183: angle ( 0.050, -0.002, -0.024) ( 0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00)
183: strbnd ( 15.275, -0.001, -24.743) ( 15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00)
183: torsion ( 0.020, -0.000, 0.006) ( 0.021, -0.000, 0.006) ( 0.00, 0.00, 0.00)
183: oop ( 0.010, -0.000, 0.005) ( 0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00)
183: vdw ( -8.908, -0.000, -11.821) ( -8.908, 0.000, -11.821) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 32 ( -8.357, 75.919, 23.900) ( -8.353, 75.928, 23.905) ( 0.04, 0.01, 0.02)
183: bond (-14.578, 43.256, 7.487) (-14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04)
183: angle ( -0.013, -0.077, 0.026) ( -0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00)
183: strbnd ( -4.671, 27.650, 7.696) ( -4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01)
183: torsion ( 0.030, -0.018, 0.018) ( 0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00)
183: oop ( 0.012, -0.004, 0.006) ( 0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00)
183: vdw ( 10.865, 5.113, 8.667) ( 10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 33 (-23.913, -8.357, 75.919) (-23.905, -8.353, 75.928) ( 0.03, 0.04, 0.01)
183: bond ( -7.494, -14.578, 43.256) ( -7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01)
183: angle ( -0.029, -0.013, -0.077) ( -0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01)
183: strbnd ( -7.698, -4.671, 27.650) ( -7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00)
183: torsion ( -0.018, 0.030, -0.018) ( -0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00)
183: oop ( -0.006, 0.012, -0.004) ( -0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00)
183: vdw ( -8.667, 10.865, 5.113) ( -8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 34 ( 70.694, -37.613, -0.007) ( 70.701, -37.611, 0.000) ( 0.01, 0.01, 0.00)
183: bond ( 34.123, -31.161, -0.003) ( 34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00)
183: angle ( 0.021, -0.051, -0.002) ( 0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00)
183: strbnd ( 24.741, -15.277, -0.001) ( 24.742, -15.276, 0.000) ( 0.00, 0.00, 0.00)
181: 40 ( 23.900, -8.357, 75.919) ( 23.905, -8.353, 75.928) ( 0.02, 0.04, 0.01)
181: bond ( 7.487, -14.578, 43.256) ( 7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01)
181: angle ( 0.026, -0.013, -0.077) ( 0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01)
181: strbnd ( 7.696, -4.671, 27.650) ( 7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00)
181: torsion ( 0.018, 0.030, -0.018) ( 0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00)
181: oop ( 0.006, 0.012, -0.004) ( 0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00)
181: vdw ( 8.667, 10.865, 5.113) ( 8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 41 (-54.913, -35.524, -24.139) (-54.905, -35.518, -24.134) ( 0.02, 0.02, 0.02)
181: bond (-26.884, -35.755, -12.136) (-26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03)
181: angle ( 8.310, 2.328, 1.428) ( 8.312, 2.330, 1.429) ( 0.02, 0.05, 0.09)
181: strbnd (-33.157, -3.794, -2.400) (-33.157, -3.793, -2.399) ( 0.00, 0.02, 0.04)
181: torsion ( -0.015, -1.854, 2.983) ( -0.015, -1.853, 2.983) ( 0.00, 0.03, 0.01)
181: oop ( -0.002, -0.006, 0.005) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00)
181: vdw ( -3.165, 3.556, -14.019) ( -3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 42 ( 3.504, 53.443, 17.121) ( 3.509, 53.448, 17.126) ( 0.15, 0.01, 0.02)
181: bond (-12.452, 26.530, 26.356) (-12.448, 26.533, 26.357) ( 0.04, 0.01, 0.01)
181: angle ( -9.977, -5.385, -2.072) ( -9.975, -5.383, -2.071) ( 0.02, 0.04, 0.05)
181: strbnd ( 29.601, 21.773, 10.437) ( 29.601, 21.772, 10.438) ( 0.00, 0.00, 0.00)
181: torsion ( 1.442, 1.853, -6.723) ( 1.442, 1.853, -6.722) ( 0.02, 0.02, 0.01)
181: oop ( 0.004, 0.006, -0.012) ( 0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00)
181: vdw ( -5.113, 8.667, -10.865) ( -5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 43 ( 47.292, -52.215, -38.554) ( 47.297, -52.209, -38.549) ( 0.01, 0.01, 0.01)
181: bond ( 26.876, -35.755, -12.136) ( 26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03)
181: angle ( 0.078, 0.012, -0.007) ( 0.079, 0.013, -0.006) ( 0.01, 0.00, 0.00)
181: strbnd ( 17.157, -20.001, -12.414) ( 17.159, -20.000, -12.413) ( 0.01, 0.00, 0.01)
181: torsion ( 0.014, -0.020, 0.017) ( 0.014, -0.019, 0.017) ( 0.00, 0.00, 0.00)
181: oop ( 0.002, -0.006, 0.005) ( 0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00)
181: vdw ( 3.164, 3.556, -14.019) ( 3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 44 ( 8.348, 75.919, -23.913) ( 8.353, 75.928, -23.905) ( 0.06, 0.01, 0.03)
181: bond ( 14.575, 43.256, -7.494) ( 14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04)
181: angle ( 0.011, -0.077, -0.029) ( 0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00)
181: strbnd ( 4.670, 27.650, -7.698) ( 4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01)
181: torsion ( -0.031, -0.018, -0.018) ( -0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00)
181: oop ( -0.012, -0.004, -0.006) ( -0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00)
181: vdw (-10.865, 5.113, -8.667) (-10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 45 ( -8.357, 75.919, -23.913) ( -8.353, 75.928, -23.905) ( 0.04, 0.01, 0.03)
181: bond (-14.578, 43.256, -7.494) (-14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04)
181: angle ( -0.013, -0.077, -0.029) ( -0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00)
181: strbnd ( -4.671, 27.650, -7.698) ( -4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01)
181: torsion ( 0.030, -0.018, -0.018) ( 0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00)
179: oop ( 0.012, -0.004, -0.006) ( 0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00)
179: vdw ( 10.865, 5.113, -8.667) ( 10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 46 ( 8.348, -75.934, -23.913) ( 8.353, -75.928, -23.905) ( 0.06, 0.01, 0.03)
179: bond ( 14.575, -43.264, -7.494) ( 14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04)
179: angle ( 0.011, 0.075, -0.029) ( 0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00)
179: strbnd ( 4.670, -27.652, -7.698) ( 4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01)
179: torsion ( -0.031, 0.017, -0.018) ( -0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00)
179: oop ( -0.012, 0.004, -0.006) ( -0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00)
179: vdw (-10.865, -5.113, -8.667) (-10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 47 (-38.554, -47.306, 52.205) (-38.549, -47.297, 52.209) ( 0.01, 0.02, 0.01)
179: bond (-12.136, -26.884, 35.751) (-12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01)
179: angle ( -0.007, -0.081, -0.014) ( -0.006, -0.079, -0.013) ( 0.00, 0.01, 0.00)
179: strbnd (-12.414, -17.160, 20.000) (-12.413, -17.159, 20.000) ( 0.01, 0.01, 0.00)
179: torsion ( 0.017, -0.014, 0.019) ( 0.017, -0.014, 0.019) ( 0.00, 0.00, 0.00)
179: oop ( 0.005, -0.002, 0.006) ( 0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00)
179: vdw (-14.019, -3.165, -3.556) (-14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 48 (-37.613, -0.007, -70.710) (-37.611, -0.000, -70.701) ( 0.01, 0.00, 0.01)
179: bond (-31.161, -0.003, -34.133) (-31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01)
179: angle ( -0.051, -0.002, -0.024) ( -0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00)
179: strbnd (-15.277, -0.001, -24.743) (-15.276, -0.000, -24.742) ( 0.00, 0.00, 0.00)
179: torsion ( -0.022, -0.000, 0.006) ( -0.021, 0.000, 0.006) ( 0.00, 0.00, 0.00)
179: oop ( -0.010, -0.000, 0.005) ( -0.011, 0.000, 0.005) ( 0.00, 0.00, 0.00)
179: vdw ( 8.908, -0.000, -11.821) ( 8.908, 0.000, -11.821) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 49 ( 23.900, 8.348, 75.919) ( 23.905, 8.353, 75.928) ( 0.02, 0.06, 0.01)
179: bond ( 7.487, 14.575, 43.256) ( 7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01)
179: angle ( 0.026, 0.011, -0.077) ( 0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01)
179: strbnd ( 7.696, 4.670, 27.650) ( 7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00)
179: torsion ( 0.018, -0.031, -0.018) ( 0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00)
179: oop ( 0.006, -0.012, -0.004) ( 0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00)
179: vdw ( 8.667, -10.865, 5.113) ( 8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 50 (-54.913, 35.514, -24.139) (-54.905, 35.518, -24.134) ( 0.02, 0.01, 0.02)
179: bond (-26.884, 35.751, -12.136) (-26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03)
179: angle ( 8.310, -2.331, 1.428) ( 8.312, -2.330, 1.429) ( 0.02, 0.05, 0.09)
179: strbnd (-33.157, 3.792, -2.400) (-33.157, 3.793, -2.399) ( 0.00, 0.02, 0.04)
179: torsion ( -0.015, 1.852, 2.983) ( -0.015, 1.853, 2.983) ( 0.00, 0.03, 0.01)
179: oop ( -0.002, 0.006, 0.005) ( -0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00)
179: vdw ( -3.165, -3.556, -14.019) ( -3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 51 ( -8.357, -75.934, -23.913) ( -8.353, -75.928, -23.905) ( 0.04, 0.01, 0.03)
179: bond (-14.578, -43.264, -7.494) (-14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04)
183: torsion ( -0.007, -0.022, -0.000) ( -0.006, -0.021, 0.000) ( 0.00, 0.00, 0.00)
183: oop ( -0.005, -0.010, -0.000) ( -0.005, -0.011, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 11.821, 8.908, -0.000) ( 11.821, 8.908, -0.000) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 35 (-52.215, 38.542, -47.306) (-52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02)
183: bond (-35.755, 12.130, -26.884) (-35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01)
183: angle ( 0.012, 0.005, -0.081) ( 0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01)
183: strbnd (-20.001, 12.412, -17.160) (-20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01)
183: torsion ( -0.020, -0.017, -0.014) ( -0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00)
183: oop ( -0.006, -0.006, -0.002) ( -0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00)
183: vdw ( 3.556, 14.019, -3.165) ( 3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 36 (-52.215, 38.542, 47.292) (-52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01)
183: bond (-35.755, 12.130, 26.876) (-35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01)
183: angle ( 0.012, 0.005, 0.078) ( 0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01)
183: strbnd (-20.001, 12.412, 17.157) (-20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01)
183: torsion ( -0.020, -0.017, 0.014) ( -0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00)
183: oop ( -0.006, -0.006, 0.002) ( -0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00)
183: vdw ( 3.556, 14.019, 3.164) ( 3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 37 (-37.613, -0.007, 70.694) (-37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01)
183: bond (-31.161, -0.003, 34.123) (-31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01)
183: angle ( -0.051, -0.002, 0.021) ( -0.051, -0.000, 0.022) ( 0.00, 0.00, 0.00)
183: strbnd (-15.277, -0.001, 24.741) (-15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00)
183: torsion ( -0.022, -0.000, -0.007) ( -0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00)
183: oop ( -0.010, -0.000, -0.005) ( -0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00)
183: vdw ( 8.908, -0.000, 11.821) ( 8.908, -0.000, 11.821) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 38 (-52.215, -38.554, -47.306) (-52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02)
183: bond (-35.755, -12.136, -26.884) (-35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01)
183: angle ( 0.012, -0.007, -0.081) ( 0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01)
183: strbnd (-20.001, -12.414, -17.160) (-20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01)
183: torsion ( -0.020, 0.017, -0.014) ( -0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00)
183: oop ( -0.006, 0.005, -0.002) ( -0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00)
183: vdw ( 3.556, -14.019, -3.165) ( 3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 39 (-52.215, -38.554, 47.292) (-52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01)
183: bond (-35.755, -12.136, 26.876) (-35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01)
183: angle ( 0.012, -0.007, 0.078) ( 0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01)
183: strbnd (-20.001, -12.414, 17.157) (-20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01)
183: torsion ( -0.020, 0.017, 0.014) ( -0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00)
183: oop ( -0.006, 0.005, 0.002) ( -0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00)
183: vdw ( 3.556, -14.019, 3.164) ( 3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: oop ( 0.012, -0.004, -0.006) ( 0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00)
181: vdw ( 10.865, 5.113, -8.667) ( 10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 46 ( 8.348, -75.934, -23.913) ( 8.353, -75.928, -23.905) ( 0.06, 0.01, 0.03)
181: bond ( 14.575, -43.264, -7.494) ( 14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04)
181: angle ( 0.011, 0.075, -0.029) ( 0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00)
181: strbnd ( 4.670, -27.652, -7.698) ( 4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01)
181: torsion ( -0.031, 0.017, -0.018) ( -0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00)
181: oop ( -0.012, 0.004, -0.006) ( -0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00)
181: vdw (-10.865, -5.113, -8.667) (-10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 47 (-38.554, -47.306, 52.205) (-38.549, -47.297, 52.209) ( 0.01, 0.02, 0.01)
181: bond (-12.136, -26.884, 35.751) (-12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01)
181: angle ( -0.007, -0.081, -0.014) ( -0.006, -0.079, -0.013) ( 0.00, 0.01, 0.00)
181: strbnd (-12.414, -17.160, 20.000) (-12.413, -17.159, 20.000) ( 0.01, 0.01, 0.00)
181: torsion ( 0.017, -0.014, 0.019) ( 0.017, -0.014, 0.019) ( 0.00, 0.00, 0.00)
181: oop ( 0.005, -0.002, 0.006) ( 0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00)
181: vdw (-14.019, -3.165, -3.556) (-14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 48 (-37.613, -0.007, -70.710) (-37.611, -0.000, -70.701) ( 0.01, 0.00, 0.01)
181: bond (-31.161, -0.003, -34.133) (-31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01)
181: angle ( -0.051, -0.002, -0.024) ( -0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00)
181: strbnd (-15.277, -0.001, -24.743) (-15.276, -0.000, -24.742) ( 0.00, 0.00, 0.00)
181: torsion ( -0.022, -0.000, 0.006) ( -0.021, 0.000, 0.006) ( 0.00, 0.00, 0.00)
181: oop ( -0.010, -0.000, 0.005) ( -0.011, 0.000, 0.005) ( 0.00, 0.00, 0.00)
181: vdw ( 8.908, -0.000, -11.821) ( 8.908, 0.000, -11.821) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 49 ( 23.900, 8.348, 75.919) ( 23.905, 8.353, 75.928) ( 0.02, 0.06, 0.01)
181: bond ( 7.487, 14.575, 43.256) ( 7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01)
181: angle ( 0.026, 0.011, -0.077) ( 0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01)
181: strbnd ( 7.696, 4.670, 27.650) ( 7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00)
181: torsion ( 0.018, -0.031, -0.018) ( 0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00)
181: oop ( 0.006, -0.012, -0.004) ( 0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00)
181: vdw ( 8.667, -10.865, 5.113) ( 8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 50 (-54.913, 35.514, -24.139) (-54.905, 35.518, -24.134) ( 0.02, 0.01, 0.02)
181: bond (-26.884, 35.751, -12.136) (-26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03)
181: angle ( 8.310, -2.331, 1.428) ( 8.312, -2.330, 1.429) ( 0.02, 0.05, 0.09)
181: strbnd (-33.157, 3.792, -2.400) (-33.157, 3.793, -2.399) ( 0.00, 0.02, 0.04)
181: torsion ( -0.015, 1.852, 2.983) ( -0.015, 1.853, 2.983) ( 0.00, 0.03, 0.01)
181: oop ( -0.002, 0.006, 0.005) ( -0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00)
181: vdw ( -3.165, -3.556, -14.019) ( -3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 51 ( -8.357, -75.934, -23.913) ( -8.353, -75.928, -23.905) ( 0.04, 0.01, 0.03)
181: bond (-14.578, -43.264, -7.494) (-14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04)
179: angle ( -0.013, 0.075, -0.029) ( -0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00)
179: strbnd ( -4.671, -27.652, -7.698) ( -4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01)
179: torsion ( 0.030, 0.017, -0.018) ( 0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00)
179: oop ( 0.012, 0.004, -0.006) ( 0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00)
179: vdw ( 10.865, -5.113, -8.667) ( 10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 52 ( 37.554, -49.775, 56.098) ( 37.561, -49.767, 56.102) ( 0.02, 0.02, 0.01)
179: bond ( 12.130, -26.884, 35.751) ( 12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01)
179: angle ( 1.671, 3.010, 0.624) ( 1.672, 3.012, 0.625) ( 0.08, 0.05, 0.07)
179: strbnd ( 11.182, -22.719, 19.528) ( 11.183, -22.718, 19.529) ( 0.01, 0.00, 0.00)
179: torsion ( -1.441, -0.016, 3.746) ( -1.441, -0.015, 3.746) ( 0.03, 0.00, 0.02)
179: oop ( -0.006, -0.002, 0.006) ( -0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00)
179: vdw ( 14.019, -3.165, -3.556) ( 14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 53 ( 57.517, 33.960, 18.680) ( 57.526, 33.965, 18.684) ( 0.02, 0.02, 0.02)
179: bond ( 43.256, 7.487, 14.575) ( 43.260, 7.491, 14.577) ( 0.01, 0.04, 0.01)
179: angle ( -5.272, -6.052, -3.749) ( -5.270, -6.051, -3.748) ( 0.03, 0.03, 0.03)
179: strbnd ( 14.441, 25.672, 15.790) ( 14.443, 25.673, 15.791) ( 0.01, 0.00, 0.00)
179: torsion ( -0.018, -1.820, 2.940) ( -0.018, -1.820, 2.940) ( 0.00, 0.02, 0.02)
179: oop ( -0.004, 0.006, -0.012) ( -0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00)
179: vdw ( 5.113, 8.667, -10.865) ( 5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 54 (-52.445, 20.194, 0.196) (-52.439, 20.201, 0.199) ( 0.01, 0.03, 0.06)
179: bond (-30.817, 15.080, 19.379) (-30.813, 15.086, 19.380) ( 0.01, 0.03, 0.00)
179: angle ( 5.186, 6.102, 3.821) ( 5.188, 6.103, 3.822) ( 0.04, 0.03, 0.02)
179: strbnd (-26.815, -14.634, -11.154) (-26.815, -14.635, -11.154) ( 0.00, 0.00, 0.00)
179: torsion ( 0.000, 1.831, -2.952) ( 0.001, 1.831, -2.951) ( 0.00, 0.01, 0.02)
179: oop ( -0.000, -0.005, 0.010) ( 0.000, -0.005, 0.011) ( 0.00, 0.00, 0.00)
179: vdw ( -0.000, 11.821, -8.908) ( 0.000, 11.821, -8.908) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 55 ( 37.554, 49.762, 56.098) ( 37.561, 49.767, 56.102) ( 0.02, 0.01, 0.01)
179: bond ( 12.130, 26.876, 35.751) ( 12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01)
179: angle ( 1.671, -3.013, 0.624) ( 1.672, -3.012, 0.625) ( 0.08, 0.05, 0.07)
179: strbnd ( 11.182, 22.717, 19.528) ( 11.183, 22.718, 19.529) ( 0.01, 0.00, 0.00)
179: torsion ( -1.441, 0.015, 3.746) ( -1.441, 0.015, 3.746) ( 0.03, 0.00, 0.02)
179: oop ( -0.006, 0.002, 0.006) ( -0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00)
179: vdw ( 14.019, 3.164, -3.556) ( 14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 56 (-38.554, 47.292, 52.205) (-38.549, 47.297, 52.209) ( 0.01, 0.01, 0.01)
179: bond (-12.136, 26.876, 35.751) (-12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01)
179: angle ( -0.007, 0.078, -0.014) ( -0.006, 0.079, -0.013) ( 0.00, 0.01, 0.00)
179: strbnd (-12.414, 17.157, 20.000) (-12.413, 17.159, 20.000) ( 0.01, 0.01, 0.00)
179: torsion ( 0.017, 0.014, 0.019) ( 0.017, 0.014, 0.019) ( 0.00, 0.00, 0.00)
179: oop ( 0.005, 0.002, 0.006) ( 0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00)
179: vdw (-14.019, 3.164, -3.556) (-14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00)
183: 40 ( 23.900, -8.357, 75.919) ( 23.905, -8.353, 75.928) ( 0.02, 0.04, 0.01)
183: bond ( 7.487, -14.578, 43.256) ( 7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01)
183: angle ( 0.026, -0.013, -0.077) ( 0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01)
183: strbnd ( 7.696, -4.671, 27.650) ( 7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00)
183: torsion ( 0.018, 0.030, -0.018) ( 0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00)
183: oop ( 0.006, 0.012, -0.004) ( 0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00)
183: vdw ( 8.667, 10.865, 5.113) ( 8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 41 (-54.913, -35.524, -24.139) (-54.905, -35.518, -24.134) ( 0.02, 0.02, 0.02)
183: bond (-26.884, -35.755, -12.136) (-26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03)
183: angle ( 8.310, 2.328, 1.428) ( 8.312, 2.330, 1.429) ( 0.02, 0.05, 0.09)
183: strbnd (-33.157, -3.794, -2.400) (-33.157, -3.793, -2.399) ( 0.00, 0.02, 0.04)
183: torsion ( -0.015, -1.854, 2.983) ( -0.015, -1.853, 2.983) ( 0.00, 0.03, 0.01)
183: oop ( -0.002, -0.006, 0.005) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00)
183: vdw ( -3.165, 3.556, -14.019) ( -3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 42 ( 3.504, 53.443, 17.121) ( 3.509, 53.448, 17.126) ( 0.15, 0.01, 0.02)
183: bond (-12.452, 26.530, 26.356) (-12.448, 26.533, 26.357) ( 0.04, 0.01, 0.01)
183: angle ( -9.977, -5.385, -2.072) ( -9.975, -5.383, -2.071) ( 0.02, 0.04, 0.05)
183: strbnd ( 29.601, 21.773, 10.437) ( 29.601, 21.772, 10.438) ( 0.00, 0.00, 0.00)
183: torsion ( 1.442, 1.853, -6.723) ( 1.442, 1.853, -6.722) ( 0.02, 0.02, 0.01)
183: oop ( 0.004, 0.006, -0.012) ( 0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00)
183: vdw ( -5.113, 8.667, -10.865) ( -5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 43 ( 47.292, -52.215, -38.554) ( 47.297, -52.209, -38.549) ( 0.01, 0.01, 0.01)
183: bond ( 26.876, -35.755, -12.136) ( 26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03)
183: angle ( 0.078, 0.012, -0.007) ( 0.079, 0.013, -0.006) ( 0.01, 0.00, 0.00)
183: strbnd ( 17.157, -20.001, -12.414) ( 17.159, -20.000, -12.413) ( 0.01, 0.00, 0.01)
183: torsion ( 0.014, -0.020, 0.017) ( 0.014, -0.019, 0.017) ( 0.00, 0.00, 0.00)
183: oop ( 0.002, -0.006, 0.005) ( 0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00)
183: vdw ( 3.164, 3.556, -14.019) ( 3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 44 ( 8.348, 75.919, -23.913) ( 8.353, 75.928, -23.905) ( 0.06, 0.01, 0.03)
183: bond ( 14.575, 43.256, -7.494) ( 14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04)
183: angle ( 0.011, -0.077, -0.029) ( 0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00)
183: strbnd ( 4.670, 27.650, -7.698) ( 4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01)
183: torsion ( -0.031, -0.018, -0.018) ( -0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00)
183: oop ( -0.012, -0.004, -0.006) ( -0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00)
183: vdw (-10.865, 5.113, -8.667) (-10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 45 ( -8.357, 75.919, -23.913) ( -8.353, 75.928, -23.905) ( 0.04, 0.01, 0.03)
183: bond (-14.578, 43.256, -7.494) (-14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04)
183: angle ( -0.013, -0.077, -0.029) ( -0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00)
183: strbnd ( -4.671, 27.650, -7.698) ( -4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01)
183: torsion ( 0.030, -0.018, -0.018) ( 0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00)
181: angle ( -0.013, 0.075, -0.029) ( -0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00)
181: strbnd ( -4.671, -27.652, -7.698) ( -4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01)
181: torsion ( 0.030, 0.017, -0.018) ( 0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00)
181: oop ( 0.012, 0.004, -0.006) ( 0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00)
181: vdw ( 10.865, -5.113, -8.667) ( 10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 52 ( 37.554, -49.775, 56.098) ( 37.561, -49.767, 56.102) ( 0.02, 0.02, 0.01)
181: bond ( 12.130, -26.884, 35.751) ( 12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01)
181: angle ( 1.671, 3.010, 0.624) ( 1.672, 3.012, 0.625) ( 0.08, 0.05, 0.07)
181: strbnd ( 11.182, -22.719, 19.528) ( 11.183, -22.718, 19.529) ( 0.01, 0.00, 0.00)
181: torsion ( -1.441, -0.016, 3.746) ( -1.441, -0.015, 3.746) ( 0.03, 0.00, 0.02)
181: oop ( -0.006, -0.002, 0.006) ( -0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00)
181: vdw ( 14.019, -3.165, -3.556) ( 14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 53 ( 57.517, 33.960, 18.680) ( 57.526, 33.965, 18.684) ( 0.02, 0.02, 0.02)
181: bond ( 43.256, 7.487, 14.575) ( 43.260, 7.491, 14.577) ( 0.01, 0.04, 0.01)
181: angle ( -5.272, -6.052, -3.749) ( -5.270, -6.051, -3.748) ( 0.03, 0.03, 0.03)
181: strbnd ( 14.441, 25.672, 15.790) ( 14.443, 25.673, 15.791) ( 0.01, 0.00, 0.00)
181: torsion ( -0.018, -1.820, 2.940) ( -0.018, -1.820, 2.940) ( 0.00, 0.02, 0.02)
181: oop ( -0.004, 0.006, -0.012) ( -0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00)
181: vdw ( 5.113, 8.667, -10.865) ( 5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 54 (-52.445, 20.194, 0.196) (-52.439, 20.201, 0.199) ( 0.01, 0.03, 0.06)
181: bond (-30.817, 15.080, 19.379) (-30.813, 15.086, 19.380) ( 0.01, 0.03, 0.00)
181: angle ( 5.186, 6.102, 3.821) ( 5.188, 6.103, 3.822) ( 0.04, 0.03, 0.02)
181: strbnd (-26.815, -14.634, -11.154) (-26.815, -14.635, -11.154) ( 0.00, 0.00, 0.00)
181: torsion ( 0.000, 1.831, -2.952) ( 0.001, 1.831, -2.951) ( 0.00, 0.01, 0.02)
181: oop ( -0.000, -0.005, 0.010) ( 0.000, -0.005, 0.011) ( 0.00, 0.00, 0.00)
181: vdw ( -0.000, 11.821, -8.908) ( 0.000, 11.821, -8.908) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 55 ( 37.554, 49.762, 56.098) ( 37.561, 49.767, 56.102) ( 0.02, 0.01, 0.01)
181: bond ( 12.130, 26.876, 35.751) ( 12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01)
181: angle ( 1.671, -3.013, 0.624) ( 1.672, -3.012, 0.625) ( 0.08, 0.05, 0.07)
181: strbnd ( 11.182, 22.717, 19.528) ( 11.183, 22.718, 19.529) ( 0.01, 0.00, 0.00)
181: torsion ( -1.441, 0.015, 3.746) ( -1.441, 0.015, 3.746) ( 0.03, 0.00, 0.02)
181: oop ( -0.006, 0.002, 0.006) ( -0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00)
181: vdw ( 14.019, 3.164, -3.556) ( 14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 56 (-38.554, 47.292, 52.205) (-38.549, 47.297, 52.209) ( 0.01, 0.01, 0.01)
181: bond (-12.136, 26.876, 35.751) (-12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01)
181: angle ( -0.007, 0.078, -0.014) ( -0.006, 0.079, -0.013) ( 0.00, 0.01, 0.00)
181: strbnd (-12.414, 17.157, 20.000) (-12.413, 17.159, 20.000) ( 0.01, 0.01, 0.00)
181: torsion ( 0.017, 0.014, 0.019) ( 0.017, 0.014, 0.019) ( 0.00, 0.00, 0.00)
181: oop ( 0.005, 0.002, 0.006) ( 0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00)
181: vdw (-14.019, 3.164, -3.556) (-14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 57 ( 47.292, 52.205, -38.554) ( 47.297, 52.209, -38.549) ( 0.01, 0.01, 0.01)
179: bond ( 26.876, 35.751, -12.136) ( 26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03)
179: angle ( 0.078, -0.014, -0.007) ( 0.079, -0.013, -0.006) ( 0.01, 0.00, 0.00)
179: strbnd ( 17.157, 20.000, -12.414) ( 17.159, 20.000, -12.413) ( 0.01, 0.00, 0.01)
179: torsion ( 0.014, 0.019, 0.017) ( 0.014, 0.019, 0.017) ( 0.00, 0.00, 0.00)
179: oop ( 0.002, 0.006, 0.005) ( 0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00)
179: vdw ( 3.164, -3.556, -14.019) ( 3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 58 ( 3.504, -53.454, 17.121) ( 3.509, -53.448, 17.126) ( 0.15, 0.01, 0.02)
179: bond (-12.452, -26.537, 26.356) (-12.448, -26.533, 26.357) ( 0.04, 0.01, 0.01)
179: angle ( -9.977, 5.381, -2.072) ( -9.975, 5.383, -2.071) ( 0.02, 0.04, 0.05)
179: strbnd ( 29.601, -21.772, 10.437) ( 29.601, -21.772, 10.438) ( 0.00, 0.00, 0.00)
179: torsion ( 1.442, -1.853, -6.723) ( 1.442, -1.853, -6.722) ( 0.02, 0.02, 0.01)
179: oop ( 0.004, -0.006, -0.012) ( 0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00)
179: vdw ( -5.113, -8.667, -10.865) ( -5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 59 ( 57.517, -33.972, 18.680) ( 57.526, -33.965, 18.684) ( 0.02, 0.02, 0.02)
179: bond ( 43.256, -7.494, 14.575) ( 43.260, -7.491, 14.577) ( 0.01, 0.04, 0.01)
179: angle ( -5.272, 6.049, -3.749) ( -5.270, 6.051, -3.748) ( 0.03, 0.03, 0.03)
179: strbnd ( 14.441, -25.674, 15.790) ( 14.443, -25.673, 15.791) ( 0.01, 0.00, 0.00)
179: torsion ( -0.018, 1.819, 2.940) ( -0.018, 1.820, 2.940) ( 0.00, 0.02, 0.02)
179: oop ( -0.004, -0.006, -0.012) ( -0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00)
179: vdw ( 5.113, -8.667, -10.865) ( 5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 60 (-52.445, -20.208, 0.196) (-52.439, -20.201, 0.199) ( 0.01, 0.04, 0.06)
179: bond (-30.817, -15.091, 19.379) (-30.813, -15.086, 19.380) ( 0.01, 0.03, 0.00)
179: angle ( 5.186, -6.105, 3.821) ( 5.188, -6.103, 3.822) ( 0.04, 0.03, 0.02)
179: strbnd (-26.815, 14.635, -11.154) (-26.815, 14.635, -11.154) ( 0.00, 0.00, 0.00)
179: torsion ( 0.000, -1.831, -2.952) ( 0.001, -1.831, -2.951) ( 0.00, 0.01, 0.02)
179: oop ( -0.000, 0.005, 0.010) ( 0.000, 0.005, 0.011) ( 0.00, 0.00, 0.00)
179: vdw ( -0.000, -11.821, -8.908) ( -0.000, -11.821, -8.908) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: ok 18 # gradients
179: ok 19 # energy
179: ----------------------------------------------------------------------------------------
179:
179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/caffeine.gpr
179:
179:
179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
179: ----------------------------------------------------------------------------------------
183: oop ( 0.012, -0.004, -0.006) ( 0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00)
183: vdw ( 10.865, 5.113, -8.667) ( 10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 46 ( 8.348, -75.934, -23.913) ( 8.353, -75.928, -23.905) ( 0.06, 0.01, 0.03)
183: bond ( 14.575, -43.264, -7.494) ( 14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04)
183: angle ( 0.011, 0.075, -0.029) ( 0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00)
183: strbnd ( 4.670, -27.652, -7.698) ( 4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01)
183: torsion ( -0.031, 0.017, -0.018) ( -0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00)
183: oop ( -0.012, 0.004, -0.006) ( -0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00)
183: vdw (-10.865, -5.113, -8.667) (-10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 47 (-38.554, -47.306, 52.205) (-38.549, -47.297, 52.209) ( 0.01, 0.02, 0.01)
183: bond (-12.136, -26.884, 35.751) (-12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01)
183: angle ( -0.007, -0.081, -0.014) ( -0.006, -0.079, -0.013) ( 0.00, 0.01, 0.00)
183: strbnd (-12.414, -17.160, 20.000) (-12.413, -17.159, 20.000) ( 0.01, 0.01, 0.00)
183: torsion ( 0.017, -0.014, 0.019) ( 0.017, -0.014, 0.019) ( 0.00, 0.00, 0.00)
183: oop ( 0.005, -0.002, 0.006) ( 0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00)
183: vdw (-14.019, -3.165, -3.556) (-14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 48 (-37.613, -0.007, -70.710) (-37.611, -0.000, -70.701) ( 0.01, 0.00, 0.01)
183: bond (-31.161, -0.003, -34.133) (-31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01)
183: angle ( -0.051, -0.002, -0.024) ( -0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00)
183: strbnd (-15.277, -0.001, -24.743) (-15.276, -0.000, -24.742) ( 0.00, 0.00, 0.00)
183: torsion ( -0.022, -0.000, 0.006) ( -0.021, 0.000, 0.006) ( 0.00, 0.00, 0.00)
183: oop ( -0.010, -0.000, 0.005) ( -0.011, 0.000, 0.005) ( 0.00, 0.00, 0.00)
183: vdw ( 8.908, -0.000, -11.821) ( 8.908, 0.000, -11.821) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 49 ( 23.900, 8.348, 75.919) ( 23.905, 8.353, 75.928) ( 0.02, 0.06, 0.01)
183: bond ( 7.487, 14.575, 43.256) ( 7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01)
183: angle ( 0.026, 0.011, -0.077) ( 0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01)
183: strbnd ( 7.696, 4.670, 27.650) ( 7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00)
183: torsion ( 0.018, -0.031, -0.018) ( 0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00)
183: oop ( 0.006, -0.012, -0.004) ( 0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00)
183: vdw ( 8.667, -10.865, 5.113) ( 8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 50 (-54.913, 35.514, -24.139) (-54.905, 35.518, -24.134) ( 0.02, 0.01, 0.02)
183: bond (-26.884, 35.751, -12.136) (-26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03)
183: angle ( 8.310, -2.331, 1.428) ( 8.312, -2.330, 1.429) ( 0.02, 0.05, 0.09)
183: strbnd (-33.157, 3.792, -2.400) (-33.157, 3.793, -2.399) ( 0.00, 0.02, 0.04)
183: torsion ( -0.015, 1.852, 2.983) ( -0.015, 1.853, 2.983) ( 0.00, 0.03, 0.01)
183: oop ( -0.002, 0.006, 0.005) ( -0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00)
183: vdw ( -3.165, -3.556, -14.019) ( -3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 51 ( -8.357, -75.934, -23.913) ( -8.353, -75.928, -23.905) ( 0.04, 0.01, 0.03)
183: bond (-14.578, -43.264, -7.494) (-14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 57 ( 47.292, 52.205, -38.554) ( 47.297, 52.209, -38.549) ( 0.01, 0.01, 0.01)
181: bond ( 26.876, 35.751, -12.136) ( 26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03)
181: angle ( 0.078, -0.014, -0.007) ( 0.079, -0.013, -0.006) ( 0.01, 0.00, 0.00)
181: strbnd ( 17.157, 20.000, -12.414) ( 17.159, 20.000, -12.413) ( 0.01, 0.00, 0.01)
181: torsion ( 0.014, 0.019, 0.017) ( 0.014, 0.019, 0.017) ( 0.00, 0.00, 0.00)
181: oop ( 0.002, 0.006, 0.005) ( 0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00)
181: vdw ( 3.164, -3.556, -14.019) ( 3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 58 ( 3.504, -53.454, 17.121) ( 3.509, -53.448, 17.126) ( 0.15, 0.01, 0.02)
181: bond (-12.452, -26.537, 26.356) (-12.448, -26.533, 26.357) ( 0.04, 0.01, 0.01)
181: angle ( -9.977, 5.381, -2.072) ( -9.975, 5.383, -2.071) ( 0.02, 0.04, 0.05)
181: strbnd ( 29.601, -21.772, 10.437) ( 29.601, -21.772, 10.438) ( 0.00, 0.00, 0.00)
181: torsion ( 1.442, -1.853, -6.723) ( 1.442, -1.853, -6.722) ( 0.02, 0.02, 0.01)
181: oop ( 0.004, -0.006, -0.012) ( 0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00)
181: vdw ( -5.113, -8.667, -10.865) ( -5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 59 ( 57.517, -33.972, 18.680) ( 57.526, -33.965, 18.684) ( 0.02, 0.02, 0.02)
181: bond ( 43.256, -7.494, 14.575) ( 43.260, -7.491, 14.577) ( 0.01, 0.04, 0.01)
181: angle ( -5.272, 6.049, -3.749) ( -5.270, 6.051, -3.748) ( 0.03, 0.03, 0.03)
181: strbnd ( 14.441, -25.674, 15.790) ( 14.443, -25.673, 15.791) ( 0.01, 0.00, 0.00)
181: torsion ( -0.018, 1.819, 2.940) ( -0.018, 1.820, 2.940) ( 0.00, 0.02, 0.02)
181: oop ( -0.004, -0.006, -0.012) ( -0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00)
181: vdw ( 5.113, -8.667, -10.865) ( 5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 60 (-52.445, -20.208, 0.196) (-52.439, -20.201, 0.199) ( 0.01, 0.04, 0.06)
181: bond (-30.817, -15.091, 19.379) (-30.813, -15.086, 19.380) ( 0.01, 0.03, 0.00)
181: angle ( 5.186, -6.105, 3.821) ( 5.188, -6.103, 3.822) ( 0.04, 0.03, 0.02)
181: strbnd (-26.815, 14.635, -11.154) (-26.815, 14.635, -11.154) ( 0.00, 0.00, 0.00)
181: torsion ( 0.000, -1.831, -2.952) ( 0.001, -1.831, -2.951) ( 0.00, 0.01, 0.02)
181: oop ( -0.000, 0.005, 0.010) ( 0.000, 0.005, 0.011) ( 0.00, 0.00, 0.00)
181: vdw ( -0.000, -11.821, -8.908) ( -0.000, -11.821, -8.908) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: ok 18 # gradients
181: ok 19 # energy
181: ----------------------------------------------------------------------------------------
181:
181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/caffeine.gpr
181:
181:
181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
181: ----------------------------------------------------------------------------------------
179: 1 ( 47.614, 10.906, 0.039) ( 47.621, 10.915, 0.093) ( 0.02, 0.08, 0.21)
179: bond ( 30.636, -6.297, 0.167) ( 30.642, -6.289, 0.167) ( 0.02, 0.13, 0.00)
179: angle ( 32.862, 34.136, 0.480) ( 32.865, 34.139, 0.480) ( 0.01, 0.01, 0.00)
179: strbnd (-13.324, -8.673, -0.104) (-13.325, -8.674, -0.104) ( 0.01, 0.01, 0.00)
179: torsion ( 0.006, 0.007, -0.513) ( 0.006, 0.007, -0.512) ( 0.00, 0.00, 0.06)
179: oop ( 0.002, 0.002, -0.095) ( 0.001, 0.002, -0.042) ( 0.00, 0.00, 0.50)
179: vdw ( -4.980, -11.257, 0.121) ( -4.980, -11.256, 0.121) ( 0.00, 0.00, 0.00)
179: electro ( 2.412, 2.988, -0.017) ( 2.412, 2.988, -0.017) ( 0.00, 0.00, 0.00)
179: 2 (-60.262, -26.974, -2.058) (-60.252, -26.966, -1.947) ( 0.02, 0.03, 5.40)
179: bond (-30.553, -9.880, 0.169) (-30.547, -9.873, 0.169) ( 0.02, 0.07, 0.00)
179: angle (-46.521, -10.271, 0.396) (-46.518, -10.269, 0.396) ( 0.01, 0.02, 0.00)
179: strbnd ( 17.496, -2.306, -0.133) ( 17.495, -2.306, -0.133) ( 0.00, 0.03, 0.00)
179: torsion ( -0.025, 0.014, -1.717) ( -0.025, 0.014, -1.715) ( 0.00, 0.00, 0.08)
179: oop ( -0.004, 0.004, -0.489) ( -0.003, 0.003, -0.380) ( 0.00, 0.00, 5.38)
179: vdw ( 1.588, -12.705, -0.305) ( 1.588, -12.704, -0.305) ( 0.01, 0.00, 0.00)
179: electro ( -2.243, 8.169, 0.021) ( -2.243, 8.169, 0.021) ( 0.00, 0.00, 0.00)
179: 3 ( 23.930, -14.242, 1.480) ( 23.937, -14.234, 1.356) ( 0.03, 0.06, 8.43)
179: bond ( 39.764, 9.492, -0.196) ( 39.769, 9.499, -0.196) ( 0.01, 0.07, 0.00)
179: angle ( -9.543, -33.981, 0.308) ( -9.540, -33.979, 0.308) ( 0.03, 0.01, 0.01)
179: strbnd ( -7.639, 9.515, -0.055) ( -7.639, 9.513, -0.055) ( 0.00, 0.01, 0.00)
179: torsion ( 0.011, 0.725, 0.814) ( 0.011, 0.725, 0.815) ( 0.00, 0.00, 0.09)
179: oop ( 0.005, 0.000, 0.631) ( 0.004, 0.000, 0.505) ( 0.00, 0.00, 7.96)
179: vdw ( 9.366, 0.886, 0.003) ( 9.367, 0.886, 0.003) ( 0.00, 0.00, 0.00)
179: electro ( -8.034, -0.879, -0.025) ( -8.034, -0.879, -0.025) ( 0.00, 0.00, 0.00)
179: 4 ( 0.145, -4.796, -0.990) ( 0.155, -4.783, -0.870) ( 0.15, 0.26, 11.92)
179: bond (-10.729, -14.628, 0.267) (-10.721, -14.617, 0.267) ( 0.08, 0.07, 0.01)
179: angle ( 32.474, 51.618, -0.713) ( 32.476, 51.622, -0.713) ( 0.01, 0.01, 0.01)
179: strbnd (-21.280, -41.834, 0.455) (-21.281, -41.837, 0.455) ( 0.01, 0.01, 0.00)
179: torsion ( -0.002, -0.000, 0.339) ( -0.002, -0.000, 0.341) ( 0.00, 0.00, 0.04)
179: oop ( -0.004, -0.005, -0.706) ( -0.003, -0.004, -0.587) ( 0.00, 0.00, 8.43)
179: vdw ( 7.224, 10.517, -0.632) ( 7.224, 10.517, -0.632) ( 0.00, 0.00, 0.00)
179: electro ( -7.539, -10.463, -0.002) ( -7.539, -10.463, -0.002) ( 0.00, 0.00, 0.00)
179: 5 ( 32.855, 54.085, -1.765) ( 32.859, 54.093, -1.793) ( 0.01, 0.01, 1.56)
179: bond ( 14.954, 25.801, -0.346) ( 14.956, 25.809, -0.346) ( 0.02, 0.03, 0.00)
179: angle ( -0.954, 0.553, 0.090) ( -0.953, 0.554, 0.090) ( 0.07, 0.01, 0.00)
179: strbnd ( 15.993, 27.797, -0.361) ( 15.993, 27.797, -0.362) ( 0.00, 0.00, 0.00)
179: torsion ( 0.001, 0.000, 0.051) ( 0.001, 0.000, 0.051) ( 0.00, 0.00, 0.00)
179: oop ( 0.001, 0.002, 0.182) ( 0.001, 0.001, 0.155) ( 0.00, 0.00, 0.50)
179: vdw ( 7.016, 4.718, -1.422) ( 7.016, 4.718, -1.422) ( 0.00, 0.00, 0.00)
179: electro ( -4.154, -4.786, 0.041) ( -4.154, -4.786, 0.041) ( 0.00, 0.00, 0.00)
179: 6 ( -0.168, 8.955, 0.093) ( -0.160, 8.963, -0.035) ( 0.14, 0.09, 1.18)
179: bond (-14.177, 30.083, -0.172) (-14.170, 30.088, -0.172) ( 0.05, 0.02, 0.00)
179: angle ( 8.442, -39.763, 0.869) ( 8.444, -39.760, 0.869) ( 0.03, 0.01, 0.03)
179: strbnd ( 11.495, 9.907, -0.096) ( 11.495, 9.907, -0.096) ( 0.00, 0.00, 0.00)
183: angle ( -0.013, 0.075, -0.029) ( -0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00)
183: strbnd ( -4.671, -27.652, -7.698) ( -4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01)
183: torsion ( 0.030, 0.017, -0.018) ( 0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00)
183: oop ( 0.012, 0.004, -0.006) ( 0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00)
183: vdw ( 10.865, -5.113, -8.667) ( 10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 52 ( 37.554, -49.775, 56.098) ( 37.561, -49.767, 56.102) ( 0.02, 0.02, 0.01)
183: bond ( 12.130, -26.884, 35.751) ( 12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01)
183: angle ( 1.671, 3.010, 0.624) ( 1.672, 3.012, 0.625) ( 0.08, 0.05, 0.07)
183: strbnd ( 11.182, -22.719, 19.528) ( 11.183, -22.718, 19.529) ( 0.01, 0.00, 0.00)
183: torsion ( -1.441, -0.016, 3.746) ( -1.441, -0.015, 3.746) ( 0.03, 0.00, 0.02)
183: oop ( -0.006, -0.002, 0.006) ( -0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00)
183: vdw ( 14.019, -3.165, -3.556) ( 14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 53 ( 57.517, 33.960, 18.680) ( 57.526, 33.965, 18.684) ( 0.02, 0.02, 0.02)
183: bond ( 43.256, 7.487, 14.575) ( 43.260, 7.491, 14.577) ( 0.01, 0.04, 0.01)
183: angle ( -5.272, -6.052, -3.749) ( -5.270, -6.051, -3.748) ( 0.03, 0.03, 0.03)
183: strbnd ( 14.441, 25.672, 15.790) ( 14.443, 25.673, 15.791) ( 0.01, 0.00, 0.00)
183: torsion ( -0.018, -1.820, 2.940) ( -0.018, -1.820, 2.940) ( 0.00, 0.02, 0.02)
183: oop ( -0.004, 0.006, -0.012) ( -0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00)
183: vdw ( 5.113, 8.667, -10.865) ( 5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 54 (-52.445, 20.194, 0.196) (-52.439, 20.201, 0.199) ( 0.01, 0.03, 0.06)
183: bond (-30.817, 15.080, 19.379) (-30.813, 15.086, 19.380) ( 0.01, 0.03, 0.00)
183: angle ( 5.186, 6.102, 3.821) ( 5.188, 6.103, 3.822) ( 0.04, 0.03, 0.02)
183: strbnd (-26.815, -14.634, -11.154) (-26.815, -14.635, -11.154) ( 0.00, 0.00, 0.00)
183: torsion ( 0.000, 1.831, -2.952) ( 0.001, 1.831, -2.951) ( 0.00, 0.01, 0.02)
183: oop ( -0.000, -0.005, 0.010) ( 0.000, -0.005, 0.011) ( 0.00, 0.00, 0.00)
183: vdw ( -0.000, 11.821, -8.908) ( 0.000, 11.821, -8.908) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 55 ( 37.554, 49.762, 56.098) ( 37.561, 49.767, 56.102) ( 0.02, 0.01, 0.01)
183: bond ( 12.130, 26.876, 35.751) ( 12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01)
183: angle ( 1.671, -3.013, 0.624) ( 1.672, -3.012, 0.625) ( 0.08, 0.05, 0.07)
183: strbnd ( 11.182, 22.717, 19.528) ( 11.183, 22.718, 19.529) ( 0.01, 0.00, 0.00)
183: torsion ( -1.441, 0.015, 3.746) ( -1.441, 0.015, 3.746) ( 0.03, 0.00, 0.02)
183: oop ( -0.006, 0.002, 0.006) ( -0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00)
183: vdw ( 14.019, 3.164, -3.556) ( 14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 56 (-38.554, 47.292, 52.205) (-38.549, 47.297, 52.209) ( 0.01, 0.01, 0.01)
183: bond (-12.136, 26.876, 35.751) (-12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01)
183: angle ( -0.007, 0.078, -0.014) ( -0.006, 0.079, -0.013) ( 0.00, 0.01, 0.00)
183: strbnd (-12.414, 17.157, 20.000) (-12.413, 17.159, 20.000) ( 0.01, 0.01, 0.00)
183: torsion ( 0.017, 0.014, 0.019) ( 0.017, 0.014, 0.019) ( 0.00, 0.00, 0.00)
183: oop ( 0.005, 0.002, 0.006) ( 0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00)
183: vdw (-14.019, 3.164, -3.556) (-14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00)
181: 1 ( 47.614, 10.906, 0.039) ( 47.621, 10.915, 0.093) ( 0.02, 0.08, 0.21)
181: bond ( 30.636, -6.297, 0.167) ( 30.642, -6.289, 0.167) ( 0.02, 0.13, 0.00)
181: angle ( 32.862, 34.136, 0.480) ( 32.865, 34.139, 0.480) ( 0.01, 0.01, 0.00)
181: strbnd (-13.324, -8.673, -0.104) (-13.325, -8.674, -0.104) ( 0.01, 0.01, 0.00)
181: torsion ( 0.006, 0.007, -0.513) ( 0.006, 0.007, -0.512) ( 0.00, 0.00, 0.06)
181: oop ( 0.002, 0.002, -0.095) ( 0.001, 0.002, -0.042) ( 0.00, 0.00, 0.50)
181: vdw ( -4.980, -11.257, 0.121) ( -4.980, -11.256, 0.121) ( 0.00, 0.00, 0.00)
181: electro ( 2.412, 2.988, -0.017) ( 2.412, 2.988, -0.017) ( 0.00, 0.00, 0.00)
181: 2 (-60.261, -26.975, -1.911) (-60.251, -26.967, -1.824) ( 0.02, 0.03, 4.56)
181: bond (-30.553, -9.880, 0.169) (-30.547, -9.873, 0.169) ( 0.02, 0.07, 0.00)
181: angle (-46.521, -10.271, 0.396) (-46.518, -10.269, 0.396) ( 0.01, 0.02, 0.00)
181: strbnd ( 17.496, -2.306, -0.133) ( 17.495, -2.306, -0.133) ( 0.00, 0.03, 0.00)
181: torsion ( -0.025, 0.014, -1.717) ( -0.025, 0.014, -1.715) ( 0.00, 0.00, 0.08)
181: oop ( -0.003, 0.003, -0.342) ( -0.002, 0.003, -0.256) ( 0.00, 0.00, 2.94)
181: vdw ( 1.588, -12.705, -0.305) ( 1.588, -12.704, -0.305) ( 0.01, 0.00, 0.00)
181: electro ( -2.243, 8.169, 0.021) ( -2.243, 8.169, 0.021) ( 0.00, 0.00, 0.00)
181: 3 ( 23.923, -14.162, 0.682) ( 23.930, -14.154, 0.630) ( 0.03, 0.06, 3.56)
181: bond ( 39.764, 9.492, -0.196) ( 39.769, 9.499, -0.196) ( 0.01, 0.07, 0.00)
181: angle ( -9.543, -33.981, 0.308) ( -9.540, -33.979, 0.308) ( 0.03, 0.01, 0.01)
181: strbnd ( -7.639, 9.515, -0.055) ( -7.639, 9.513, -0.055) ( 0.00, 0.01, 0.00)
181: torsion ( 0.006, 0.806, 0.449) ( 0.006, 0.806, 0.450) ( 0.00, 0.00, 0.05)
181: oop ( 0.002, -0.000, 0.198) ( 0.001, -0.000, 0.145) ( 0.00, 0.00, 1.06)
181: vdw ( 9.366, 0.886, 0.003) ( 9.367, 0.886, 0.003) ( 0.00, 0.00, 0.00)
181: electro ( -8.034, -0.879, -0.025) ( -8.034, -0.879, -0.025) ( 0.00, 0.00, 0.00)
181: 4 ( 0.151, -4.788, -0.160) ( 0.160, -4.776, -0.094) ( 0.15, 0.26, 1.05)
181: bond (-10.729, -14.628, 0.267) (-10.721, -14.617, 0.267) ( 0.08, 0.07, 0.01)
181: angle ( 32.474, 51.618, -0.713) ( 32.476, 51.622, -0.713) ( 0.01, 0.01, 0.01)
181: strbnd (-21.280, -41.834, 0.455) (-21.281, -41.837, 0.455) ( 0.01, 0.01, 0.00)
181: torsion ( 0.002, 0.006, 0.844) ( 0.002, 0.006, 0.845) ( 0.00, 0.00, 0.09)
181: oop ( -0.003, -0.003, -0.380) ( -0.002, -0.003, -0.316) ( 0.00, 0.00, 2.45)
181: vdw ( 7.224, 10.517, -0.632) ( 7.224, 10.517, -0.632) ( 0.00, 0.00, 0.00)
181: electro ( -7.539, -10.463, -0.002) ( -7.539, -10.463, -0.002) ( 0.00, 0.00, 0.00)
181: 5 ( 32.855, 54.085, -1.761) ( 32.859, 54.093, -1.789) ( 0.01, 0.01, 1.56)
181: bond ( 14.954, 25.801, -0.346) ( 14.956, 25.809, -0.346) ( 0.02, 0.03, 0.00)
181: angle ( -0.954, 0.553, 0.090) ( -0.953, 0.554, 0.090) ( 0.07, 0.01, 0.00)
181: strbnd ( 15.993, 27.797, -0.361) ( 15.993, 27.797, -0.362) ( 0.00, 0.00, 0.00)
181: torsion ( 0.001, 0.000, 0.055) ( 0.001, 0.000, 0.055) ( 0.00, 0.00, 0.00)
181: oop ( 0.001, 0.002, 0.182) ( 0.001, 0.001, 0.155) ( 0.00, 0.00, 0.50)
181: vdw ( 7.016, 4.718, -1.422) ( 7.016, 4.718, -1.422) ( 0.00, 0.00, 0.00)
181: electro ( -4.154, -4.786, 0.041) ( -4.154, -4.786, 0.041) ( 0.00, 0.00, 0.00)
181: 6 ( -0.214, 8.915, -1.332) ( -0.206, 8.924, -1.372) ( 0.18, 0.09, 3.00)
181: bond (-14.177, 30.083, -0.172) (-14.170, 30.088, -0.172) ( 0.05, 0.02, 0.00)
181: angle ( 8.442, -39.763, 0.869) ( 8.444, -39.760, 0.869) ( 0.03, 0.01, 0.03)
181: strbnd ( 11.495, 9.907, -0.096) ( 11.495, 9.907, -0.096) ( 0.00, 0.00, 0.00)
179: torsion ( -0.428, -0.249, -1.278) ( -0.428, -0.249, -1.277) ( 0.00, 0.00, 0.07)
179: oop ( -0.000, 0.003, 0.773) ( -0.000, 0.003, 0.645) ( 0.00, 0.00, 9.94)
179: vdw ( -6.893, 11.755, 0.015) ( -6.893, 11.755, 0.015) ( 0.00, 0.00, 0.00)
179: electro ( 1.393, -2.782, -0.018) ( 1.393, -2.782, -0.018) ( 0.00, 0.00, 0.00)
179: 7 ( -6.398, -0.930, -0.886) ( -6.384, -0.921, -0.765) ( 0.22, 0.80, 10.80)
179: bond ( 14.169, 8.086, 0.243) ( 14.182, 8.092, 0.243) ( 0.09, 0.08, 0.01)
179: angle (-42.998, -14.458, -0.436) (-42.996, -14.456, -0.436) ( 0.01, 0.02, 0.01)
179: strbnd ( 11.153, 0.471, 0.082) ( 11.151, 0.470, 0.082) ( 0.01, 0.04, 0.00)
179: torsion ( -0.004, -0.002, 0.375) ( -0.004, -0.002, 0.376) ( 0.00, 0.00, 0.03)
179: oop ( 0.003, -0.000, -0.845) ( 0.003, -0.000, -0.724) ( 0.00, 0.00, 10.22)
179: vdw ( -7.050, -0.891, -0.311) ( -7.050, -0.891, -0.311) ( 0.00, 0.01, 0.00)
179: electro ( 18.330, 5.865, 0.006) ( 18.330, 5.865, 0.006) ( 0.00, 0.00, 0.00)
179: 8 (-50.729, -2.197, -0.507) (-50.718, -2.195, -0.575) ( 0.02, 0.05, 3.43)
179: bond (-33.079, 0.439, -0.219) (-33.068, 0.439, -0.220) ( 0.03, 0.01, 0.00)
179: angle ( 0.010, 0.811, 0.102) ( 0.010, 0.812, 0.102) ( 0.00, 0.09, 0.00)
179: strbnd (-14.392, -0.434, -0.079) (-14.392, -0.434, -0.079) ( 0.00, 0.00, 0.00)
179: torsion ( 0.001, -0.000, -0.096) ( 0.001, -0.000, -0.096) ( 0.00, 0.00, 0.00)
179: oop ( -0.002, -0.000, 0.361) ( -0.002, -0.000, 0.293) ( 0.00, 0.00, 2.44)
179: vdw ( -5.725, -2.617, -0.509) ( -5.725, -2.617, -0.509) ( 0.00, 0.01, 0.00)
179: electro ( 2.458, -0.395, -0.067) ( 2.458, -0.395, -0.067) ( 0.00, 0.00, 0.00)
179: 9 (-32.034, -12.171, -0.517) (-32.026, -12.162, -0.554) ( 0.03, 0.07, 1.89)
179: bond (-31.682, -14.421, -0.455) (-31.675, -14.415, -0.455) ( 0.02, 0.04, 0.00)
179: angle ( 5.174, 7.290, 0.065) ( 5.177, 7.293, 0.066) ( 0.05, 0.03, 0.00)
179: strbnd ( -6.582, -2.350, -0.240) ( -6.583, -2.351, -0.240) ( 0.02, 0.05, 0.00)
179: torsion ( 0.000, 0.005, -0.080) ( 0.000, 0.005, -0.079) ( 0.00, 0.00, 0.01)
179: oop ( -0.001, -0.003, 0.207) ( -0.000, -0.002, 0.169) ( 0.00, 0.00, 0.78)
179: vdw ( 1.438, -3.381, -0.019) ( 1.438, -3.381, -0.019) ( 0.00, 0.00, 0.00)
179: electro ( -0.381, 0.689, 0.005) ( -0.381, 0.689, 0.005) ( 0.00, 0.00, 0.00)
179: 10 (-11.709, -23.421, -0.019) (-11.704, -23.415, -0.082) ( 0.04, 0.03, 0.12)
179: bond (-32.483, -35.767, -0.526) (-32.480, -35.763, -0.526) ( 0.01, 0.01, 0.01)
179: angle ( 26.625, 6.434, -0.197) ( 26.627, 6.434, -0.197) ( 0.01, 0.01, 0.00)
179: strbnd ( -1.629, 3.816, 0.065) ( -1.629, 3.816, 0.065) ( 0.01, 0.01, 0.00)
179: torsion ( 0.008, -0.005, 0.486) ( 0.008, -0.005, 0.486) ( 0.00, 0.00, 0.02)
179: oop ( 0.002, -0.005, 0.355) ( 0.001, -0.005, 0.291) ( 0.00, 0.00, 2.26)
179: vdw ( -3.198, -3.532, -0.228) ( -3.198, -3.531, -0.228) ( 0.00, 0.00, 0.00)
179: electro ( -1.035, 5.639, 0.027) ( -1.035, 5.639, 0.027) ( 0.00, 0.00, 0.00)
179: 11 ( 35.827, 8.607, -0.338) ( 35.834, 8.614, -0.245) ( 0.02, 0.08, 3.13)
179: bond ( 44.495, 11.383, 0.093) ( 44.502, 11.390, 0.093) ( 0.01, 0.06, 0.00)
179: angle ( -0.477, -4.825, -0.116) ( -0.475, -4.823, -0.116) ( 0.09, 0.05, 0.00)
179: strbnd (-12.211, 2.309, 0.059) (-12.213, 2.308, 0.059) ( 0.02, 0.02, 0.00)
179: torsion ( -0.001, -0.001, 0.053) ( -0.001, -0.001, 0.054) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, 0.010, -0.488) ( -0.000, 0.008, -0.397) ( 0.00, 0.00, 4.49)
179: vdw ( 4.096, -0.193, 0.062) ( 4.096, -0.193, 0.062) ( 0.00, 0.00, 0.00)
179: electro ( -0.073, -0.076, -0.001) ( -0.073, -0.076, -0.001) ( 0.00, 0.00, 0.00)
179: 12 ( 16.696, 4.159, 1.198) ( 16.701, 4.165, 1.188) ( 0.03, 0.16, 0.77)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 57 ( 47.292, 52.205, -38.554) ( 47.297, 52.209, -38.549) ( 0.01, 0.01, 0.01)
183: bond ( 26.876, 35.751, -12.136) ( 26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03)
183: angle ( 0.078, -0.014, -0.007) ( 0.079, -0.013, -0.006) ( 0.01, 0.00, 0.00)
183: strbnd ( 17.157, 20.000, -12.414) ( 17.159, 20.000, -12.413) ( 0.01, 0.00, 0.01)
183: torsion ( 0.014, 0.019, 0.017) ( 0.014, 0.019, 0.017) ( 0.00, 0.00, 0.00)
183: oop ( 0.002, 0.006, 0.005) ( 0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00)
183: vdw ( 3.164, -3.556, -14.019) ( 3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 58 ( 3.504, -53.454, 17.121) ( 3.509, -53.448, 17.126) ( 0.15, 0.01, 0.02)
183: bond (-12.452, -26.537, 26.356) (-12.448, -26.533, 26.357) ( 0.04, 0.01, 0.01)
183: angle ( -9.977, 5.381, -2.072) ( -9.975, 5.383, -2.071) ( 0.02, 0.04, 0.05)
183: strbnd ( 29.601, -21.772, 10.437) ( 29.601, -21.772, 10.438) ( 0.00, 0.00, 0.00)
183: torsion ( 1.442, -1.853, -6.723) ( 1.442, -1.853, -6.722) ( 0.02, 0.02, 0.01)
183: oop ( 0.004, -0.006, -0.012) ( 0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00)
183: vdw ( -5.113, -8.667, -10.865) ( -5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 59 ( 57.517, -33.972, 18.680) ( 57.526, -33.965, 18.684) ( 0.02, 0.02, 0.02)
183: bond ( 43.256, -7.494, 14.575) ( 43.260, -7.491, 14.577) ( 0.01, 0.04, 0.01)
183: angle ( -5.272, 6.049, -3.749) ( -5.270, 6.051, -3.748) ( 0.03, 0.03, 0.03)
183: strbnd ( 14.441, -25.674, 15.790) ( 14.443, -25.673, 15.791) ( 0.01, 0.00, 0.00)
183: torsion ( -0.018, 1.819, 2.940) ( -0.018, 1.820, 2.940) ( 0.00, 0.02, 0.02)
183: oop ( -0.004, -0.006, -0.012) ( -0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00)
183: vdw ( 5.113, -8.667, -10.865) ( 5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 60 (-52.445, -20.208, 0.196) (-52.439, -20.201, 0.199) ( 0.01, 0.04, 0.06)
183: bond (-30.817, -15.091, 19.379) (-30.813, -15.086, 19.380) ( 0.01, 0.03, 0.00)
183: angle ( 5.186, -6.105, 3.821) ( 5.188, -6.103, 3.822) ( 0.04, 0.03, 0.02)
183: strbnd (-26.815, 14.635, -11.154) (-26.815, 14.635, -11.154) ( 0.00, 0.00, 0.00)
183: torsion ( 0.000, -1.831, -2.952) ( 0.001, -1.831, -2.951) ( 0.00, 0.01, 0.02)
183: oop ( -0.000, 0.005, 0.010) ( 0.000, 0.005, 0.011) ( 0.00, 0.00, 0.00)
183: vdw ( -0.000, -11.821, -8.908) ( -0.000, -11.821, -8.908) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: ok 18 # gradients
183: ok 19 # energy
183: ----------------------------------------------------------------------------------------
183:
183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/caffeine.gpr
183:
183:
183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
183: ----------------------------------------------------------------------------------------
181: torsion ( -0.474, -0.285, -2.183) ( -0.474, -0.285, -2.182) ( 0.00, 0.00, 0.04)
181: oop ( -0.000, 0.000, 0.253) ( 0.000, 0.000, 0.212) ( 0.00, 0.00, 1.05)
181: vdw ( -6.893, 11.755, 0.015) ( -6.893, 11.755, 0.015) ( 0.00, 0.00, 0.00)
181: electro ( 1.393, -2.782, -0.018) ( 1.393, -2.782, -0.018) ( 0.00, 0.00, 0.00)
181: 7 ( -6.401, -0.928, -0.439) ( -6.387, -0.919, -0.348) ( 0.22, 0.80, 4.02)
181: bond ( 14.169, 8.086, 0.243) ( 14.182, 8.092, 0.243) ( 0.09, 0.08, 0.01)
181: angle (-42.998, -14.458, -0.436) (-42.996, -14.456, -0.436) ( 0.01, 0.02, 0.01)
181: strbnd ( 11.153, 0.471, 0.082) ( 11.151, 0.470, 0.082) ( 0.01, 0.04, 0.00)
181: torsion ( -0.007, -0.000, 0.644) ( -0.007, -0.000, 0.645) ( 0.00, 0.00, 0.05)
181: oop ( 0.002, -0.000, -0.666) ( 0.002, 0.000, -0.576) ( 0.00, 0.00, 6.05)
181: vdw ( -7.050, -0.891, -0.311) ( -7.050, -0.891, -0.311) ( 0.00, 0.01, 0.00)
181: electro ( 18.330, 5.865, 0.006) ( 18.330, 5.865, 0.006) ( 0.00, 0.00, 0.00)
181: 8 (-50.729, -2.197, -0.504) (-50.718, -2.195, -0.571) ( 0.02, 0.05, 3.40)
181: bond (-33.079, 0.439, -0.219) (-33.068, 0.439, -0.220) ( 0.03, 0.01, 0.00)
181: angle ( 0.010, 0.811, 0.102) ( 0.010, 0.812, 0.102) ( 0.00, 0.09, 0.00)
181: strbnd (-14.392, -0.434, -0.079) (-14.392, -0.434, -0.079) ( 0.00, 0.00, 0.00)
181: torsion ( 0.001, -0.000, -0.092) ( 0.001, -0.000, -0.092) ( 0.00, 0.00, 0.00)
181: oop ( -0.002, -0.000, 0.361) ( -0.002, -0.000, 0.293) ( 0.00, 0.00, 2.44)
181: vdw ( -5.725, -2.617, -0.509) ( -5.725, -2.617, -0.509) ( 0.00, 0.01, 0.00)
181: electro ( 2.458, -0.395, -0.067) ( 2.458, -0.395, -0.067) ( 0.00, 0.00, 0.00)
181: 9 (-32.034, -12.171, -0.517) (-32.026, -12.162, -0.554) ( 0.03, 0.07, 1.89)
181: bond (-31.682, -14.421, -0.455) (-31.675, -14.415, -0.455) ( 0.02, 0.04, 0.00)
181: angle ( 5.174, 7.290, 0.065) ( 5.177, 7.293, 0.066) ( 0.05, 0.03, 0.00)
181: strbnd ( -6.582, -2.350, -0.240) ( -6.583, -2.351, -0.240) ( 0.02, 0.05, 0.00)
181: torsion ( 0.000, 0.005, -0.080) ( 0.000, 0.005, -0.079) ( 0.00, 0.00, 0.01)
181: oop ( -0.001, -0.003, 0.207) ( -0.000, -0.002, 0.169) ( 0.00, 0.00, 0.78)
181: vdw ( 1.438, -3.381, -0.019) ( 1.438, -3.381, -0.019) ( 0.00, 0.00, 0.00)
181: electro ( -0.381, 0.689, 0.005) ( -0.381, 0.689, 0.005) ( 0.00, 0.00, 0.00)
181: 10 (-11.709, -23.421, -0.019) (-11.704, -23.415, -0.082) ( 0.04, 0.03, 0.12)
181: bond (-32.483, -35.767, -0.526) (-32.480, -35.763, -0.526) ( 0.01, 0.01, 0.01)
181: angle ( 26.625, 6.434, -0.197) ( 26.627, 6.434, -0.197) ( 0.01, 0.01, 0.00)
181: strbnd ( -1.629, 3.816, 0.065) ( -1.629, 3.816, 0.065) ( 0.01, 0.01, 0.00)
181: torsion ( 0.008, -0.005, 0.486) ( 0.008, -0.005, 0.486) ( 0.00, 0.00, 0.02)
181: oop ( 0.002, -0.005, 0.355) ( 0.001, -0.005, 0.291) ( 0.00, 0.00, 2.26)
181: vdw ( -3.198, -3.532, -0.228) ( -3.198, -3.531, -0.228) ( 0.00, 0.00, 0.00)
181: electro ( -1.035, 5.639, 0.027) ( -1.035, 5.639, 0.027) ( 0.00, 0.00, 0.00)
181: 11 ( 35.827, 8.607, -0.338) ( 35.834, 8.614, -0.245) ( 0.02, 0.08, 3.13)
181: bond ( 44.495, 11.383, 0.093) ( 44.502, 11.390, 0.093) ( 0.01, 0.06, 0.00)
181: angle ( -0.477, -4.825, -0.116) ( -0.475, -4.823, -0.116) ( 0.09, 0.05, 0.00)
181: strbnd (-12.211, 2.309, 0.059) (-12.213, 2.308, 0.059) ( 0.02, 0.02, 0.00)
181: torsion ( -0.001, -0.001, 0.053) ( -0.001, -0.001, 0.054) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, 0.010, -0.488) ( -0.000, 0.008, -0.397) ( 0.00, 0.00, 4.49)
181: vdw ( 4.096, -0.193, 0.062) ( 4.096, -0.193, 0.062) ( 0.00, 0.00, 0.00)
181: electro ( -0.073, -0.076, -0.001) ( -0.073, -0.076, -0.001) ( 0.00, 0.00, 0.00)
181: 12 ( 16.696, 4.159, 1.198) ( 16.701, 4.165, 1.188) ( 0.03, 0.16, 0.77)
179: bond ( 20.776, 7.319, 0.909) ( 20.781, 7.324, 0.914) ( 0.02, 0.06, 0.43)
179: angle (-13.754, -4.812, -0.102) (-13.752, -4.809, -0.101) ( 0.01, 0.04, 0.02)
179: strbnd ( 12.427, 3.908, 0.157) ( 12.424, 3.908, 0.156) ( 0.02, 0.02, 0.01)
179: torsion ( -0.002, -0.005, 0.222) ( -0.002, -0.005, 0.222) ( 0.00, 0.00, 0.00)
179: oop ( -0.001, -0.001, 0.057) ( -0.000, -0.001, 0.042) ( 0.00, 0.00, 0.09)
179: vdw ( -1.953, -4.180, -0.065) ( -1.953, -4.180, -0.065) ( 0.00, 0.00, 0.00)
179: electro ( -0.796, 1.928, 0.020) ( -0.796, 1.928, 0.020) ( 0.00, 0.00, 0.00)
179: 13 (-13.757, -4.403, 1.127) (-13.752, -4.397, 1.147) ( 0.04, 0.15, 1.78)
179: bond (-22.923, -0.335, 0.145) (-22.919, -0.330, 0.150) ( 0.02, 0.16, 0.07)
179: angle ( 7.410, 2.850, -0.382) ( 7.411, 2.852, -0.380) ( 0.03, 0.07, 0.06)
179: strbnd ( 0.558, -0.831, -0.003) ( 0.557, -0.831, -0.003) ( 0.07, 0.03, 0.00)
179: torsion ( 0.051, -3.726, 1.437) ( 0.051, -3.726, 1.438) ( 0.00, 0.00, 0.01)
179: oop ( -0.001, -0.000, -0.079) ( -0.001, -0.000, -0.065) ( 0.00, 0.00, 0.11)
179: vdw ( 6.098, -3.967, 0.005) ( 6.098, -3.967, 0.005) ( 0.00, 0.00, 0.00)
179: electro ( -4.950, 1.606, 0.003) ( -4.950, 1.606, 0.003) ( 0.00, 0.00, 0.00)
179: 14 ( 9.355, -11.349, 3.836) ( 9.361, -11.344, 3.856) ( 0.06, 0.05, 0.53)
179: bond ( 11.197, -20.692, -0.065) ( 11.201, -20.688, -0.061) ( 0.04, 0.02, 0.03)
179: angle ( -3.458, 7.005, -0.620) ( -3.456, 7.007, -0.619) ( 0.06, 0.03, 0.09)
179: strbnd ( 0.022, 0.227, 0.010) ( 0.021, 0.226, 0.009) ( 0.00, 0.02, 0.00)
179: torsion ( 2.182, 1.253, 4.593) ( 2.182, 1.253, 4.593) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, -0.001, -0.092) ( 0.000, -0.001, -0.078) ( 0.00, 0.00, 0.13)
179: vdw ( -4.679, 7.355, -0.008) ( -4.679, 7.355, -0.008) ( 0.00, 0.00, 0.00)
179: electro ( 4.091, -6.495, 0.019) ( 4.091, -6.495, 0.019) ( 0.00, 0.00, 0.00)
179: 15 ( -0.465, 5.538, 0.483) ( -0.465, 5.543, 0.432) ( 0.04, 0.09, 2.45)
179: bond ( -0.036, 7.926, 0.175) ( -0.036, 7.930, 0.175) ( 0.00, 0.05, 0.00)
179: angle ( -5.802, -0.026, -0.014) ( -5.802, -0.026, -0.014) ( 0.01, 0.00, 0.00)
179: strbnd ( 3.604, -0.129, -0.013) ( 3.604, -0.129, -0.013) ( 0.00, 0.00, 0.00)
179: torsion ( 0.001, -0.003, 0.136) ( 0.001, -0.003, 0.136) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, -0.005, 0.223) ( 0.000, -0.004, 0.172) ( 0.00, 0.00, 1.13)
179: vdw ( 1.248, -1.217, -0.011) ( 1.248, -1.217, -0.011) ( 0.00, 0.00, 0.00)
179: electro ( 0.520, -1.008, -0.012) ( 0.520, -1.008, -0.012) ( 0.00, 0.00, 0.00)
179: 16 ( 3.795, -2.075, -0.170) ( 3.796, -2.072, -0.169) ( 0.02, 0.17, 0.01)
179: bond ( -0.033, -1.994, -0.084) ( -0.033, -1.991, -0.084) ( 0.00, 0.17, 0.00)
179: angle ( 5.569, -0.090, -0.056) ( 5.570, -0.090, -0.056) ( 0.01, 0.00, 0.00)
179: strbnd ( 2.049, 1.116, 0.067) ( 2.049, 1.116, 0.067) ( 0.00, 0.00, 0.00)
179: torsion ( 0.000, 0.000, -0.009) ( 0.000, 0.000, -0.009) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -3.791, -1.108, -0.087) ( -3.791, -1.108, -0.087) ( 0.00, 0.00, 0.00)
179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 17 ( 3.734, 1.697, 3.317) ( 3.735, 1.697, 3.320) ( 0.03, 0.05, 0.08)
179: bond ( -0.653, 0.424, 1.150) ( -0.653, 0.424, 1.152) ( 0.05, 0.01, 0.21)
179: angle ( 4.116, 2.173, 1.530) ( 4.116, 2.174, 1.530) ( 0.01, 0.02, 0.01)
179: strbnd ( 2.185, 0.599, -0.219) ( 2.185, 0.599, -0.219) ( 0.00, 0.00, 0.00)
179: torsion ( 0.003, -0.008, 0.004) ( 0.003, -0.008, 0.004) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 1 ( 45.804, 8.666, 0.052) ( 45.812, 8.674, 0.106) ( 0.02, 0.10, 0.28)
183: bond ( 30.636, -6.297, 0.167) ( 30.642, -6.289, 0.167) ( 0.02, 0.13, 0.00)
183: angle ( 32.862, 34.136, 0.480) ( 32.865, 34.139, 0.480) ( 0.01, 0.01, 0.00)
183: strbnd (-13.324, -8.673, -0.104) (-13.325, -8.674, -0.104) ( 0.01, 0.01, 0.00)
183: torsion ( 0.006, 0.007, -0.513) ( 0.006, 0.007, -0.512) ( 0.00, 0.00, 0.06)
183: oop ( 0.002, 0.002, -0.095) ( 0.001, 0.002, -0.042) ( 0.00, 0.00, 0.50)
183: vdw ( -4.980, -11.257, 0.121) ( -4.980, -11.256, 0.121) ( 0.00, 0.00, 0.00)
183: electro ( 0.603, 0.747, -0.004) ( 0.603, 0.747, -0.004) ( 0.00, 0.00, 0.00)
183: 2 (-58.580, -33.101, -2.074) (-58.570, -33.093, -1.963) ( 0.02, 0.02, 5.36)
183: bond (-30.553, -9.880, 0.169) (-30.547, -9.873, 0.169) ( 0.02, 0.07, 0.00)
183: angle (-46.521, -10.271, 0.396) (-46.518, -10.269, 0.396) ( 0.01, 0.02, 0.00)
183: strbnd ( 17.496, -2.306, -0.133) ( 17.495, -2.306, -0.133) ( 0.00, 0.03, 0.00)
183: torsion ( -0.025, 0.014, -1.717) ( -0.025, 0.014, -1.715) ( 0.00, 0.00, 0.08)
183: oop ( -0.004, 0.004, -0.489) ( -0.003, 0.003, -0.380) ( 0.00, 0.00, 5.38)
183: vdw ( 1.588, -12.705, -0.305) ( 1.588, -12.704, -0.305) ( 0.01, 0.00, 0.00)
183: electro ( -0.561, 2.042, 0.005) ( -0.561, 2.042, 0.005) ( 0.00, 0.00, 0.00)
183: 3 ( 29.955, -13.583, 1.499) ( 29.962, -13.574, 1.374) ( 0.02, 0.06, 8.32)
183: bond ( 39.764, 9.492, -0.196) ( 39.769, 9.499, -0.196) ( 0.01, 0.07, 0.00)
183: angle ( -9.543, -33.981, 0.308) ( -9.540, -33.979, 0.308) ( 0.03, 0.01, 0.01)
183: strbnd ( -7.639, 9.515, -0.055) ( -7.639, 9.513, -0.055) ( 0.00, 0.01, 0.00)
183: torsion ( 0.011, 0.725, 0.814) ( 0.011, 0.725, 0.815) ( 0.00, 0.00, 0.09)
183: oop ( 0.005, 0.000, 0.631) ( 0.004, 0.000, 0.505) ( 0.00, 0.00, 7.96)
183: vdw ( 9.366, 0.886, 0.003) ( 9.367, 0.886, 0.003) ( 0.00, 0.00, 0.00)
183: electro ( -2.008, -0.220, -0.006) ( -2.008, -0.220, -0.006) ( 0.00, 0.00, 0.00)
183: 4 ( 5.799, 3.052, -0.989) ( 5.809, 3.064, -0.869) ( 0.17, 0.41, 11.90)
183: bond (-10.729, -14.628, 0.267) (-10.721, -14.617, 0.267) ( 0.08, 0.07, 0.01)
183: angle ( 32.474, 51.618, -0.713) ( 32.476, 51.622, -0.713) ( 0.01, 0.01, 0.01)
183: strbnd (-21.280, -41.834, 0.455) (-21.281, -41.837, 0.455) ( 0.01, 0.01, 0.00)
183: torsion ( -0.002, -0.000, 0.339) ( -0.002, -0.000, 0.341) ( 0.00, 0.00, 0.04)
183: oop ( -0.004, -0.005, -0.706) ( -0.003, -0.004, -0.587) ( 0.00, 0.00, 8.43)
183: vdw ( 7.224, 10.517, -0.632) ( 7.224, 10.517, -0.632) ( 0.00, 0.00, 0.00)
183: electro ( -1.885, -2.616, -0.000) ( -1.885, -2.616, -0.000) ( 0.00, 0.00, 0.00)
183: 5 ( 35.971, 57.674, -1.797) ( 35.974, 57.682, -1.824) ( 0.01, 0.01, 1.53)
183: bond ( 14.954, 25.801, -0.346) ( 14.956, 25.809, -0.346) ( 0.02, 0.03, 0.00)
183: angle ( -0.954, 0.553, 0.090) ( -0.953, 0.554, 0.090) ( 0.07, 0.01, 0.00)
183: strbnd ( 15.993, 27.797, -0.361) ( 15.993, 27.797, -0.362) ( 0.00, 0.00, 0.00)
183: torsion ( 0.001, 0.000, 0.051) ( 0.001, 0.000, 0.051) ( 0.00, 0.00, 0.00)
183: oop ( 0.001, 0.002, 0.182) ( 0.001, 0.001, 0.155) ( 0.00, 0.00, 0.50)
183: vdw ( 7.016, 4.718, -1.422) ( 7.016, 4.718, -1.422) ( 0.00, 0.00, 0.00)
183: electro ( -1.039, -1.196, 0.010) ( -1.039, -1.196, 0.010) ( 0.00, 0.00, 0.00)
183: 6 ( -1.213, 11.041, 0.106) ( -1.205, 11.049, -0.021) ( 0.68, 0.07, 1.35)
183: bond (-14.177, 30.083, -0.172) (-14.170, 30.088, -0.172) ( 0.05, 0.02, 0.00)
183: angle ( 8.442, -39.763, 0.869) ( 8.444, -39.760, 0.869) ( 0.03, 0.01, 0.03)
183: strbnd ( 11.495, 9.907, -0.096) ( 11.495, 9.907, -0.096) ( 0.00, 0.00, 0.00)
181: bond ( 20.776, 7.319, 0.909) ( 20.781, 7.324, 0.914) ( 0.02, 0.06, 0.43)
181: angle (-13.754, -4.812, -0.102) (-13.752, -4.809, -0.101) ( 0.01, 0.04, 0.02)
181: strbnd ( 12.427, 3.908, 0.157) ( 12.424, 3.908, 0.156) ( 0.02, 0.02, 0.01)
181: torsion ( -0.002, -0.005, 0.222) ( -0.002, -0.005, 0.222) ( 0.00, 0.00, 0.00)
181: oop ( -0.001, -0.001, 0.057) ( -0.000, -0.001, 0.042) ( 0.00, 0.00, 0.09)
181: vdw ( -1.953, -4.180, -0.065) ( -1.953, -4.180, -0.065) ( 0.00, 0.00, 0.00)
181: electro ( -0.796, 1.928, 0.020) ( -0.796, 1.928, 0.020) ( 0.00, 0.00, 0.00)
181: 13 (-13.749, -4.822, 1.563) (-13.744, -4.816, 1.558) ( 0.03, 0.14, 0.30)
181: bond (-22.923, -0.335, 0.145) (-22.919, -0.330, 0.150) ( 0.02, 0.16, 0.07)
181: angle ( 7.410, 2.850, -0.382) ( 7.411, 2.852, -0.380) ( 0.03, 0.07, 0.06)
181: strbnd ( 0.558, -0.831, -0.003) ( 0.557, -0.831, -0.003) ( 0.07, 0.03, 0.00)
181: torsion ( 0.058, -4.145, 1.734) ( 0.058, -4.145, 1.735) ( 0.00, 0.00, 0.01)
181: oop ( 0.001, 0.000, 0.059) ( 0.001, 0.000, 0.049) ( 0.00, 0.00, 0.06)
181: vdw ( 6.098, -3.967, 0.005) ( 6.098, -3.967, 0.005) ( 0.00, 0.00, 0.00)
181: electro ( -4.950, 1.606, 0.003) ( -4.950, 1.606, 0.003) ( 0.00, 0.00, 0.00)
181: 14 ( 9.601, -11.203, 4.735) ( 9.607, -11.198, 4.730) ( 0.06, 0.04, 0.10)
181: bond ( 11.197, -20.692, -0.065) ( 11.201, -20.688, -0.061) ( 0.04, 0.02, 0.03)
181: angle ( -3.458, 7.005, -0.620) ( -3.456, 7.007, -0.619) ( 0.06, 0.03, 0.09)
181: strbnd ( 0.022, 0.227, 0.010) ( 0.021, 0.226, 0.009) ( 0.00, 0.02, 0.00)
181: torsion ( 2.428, 1.397, 5.331) ( 2.428, 1.397, 5.331) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, 0.001, 0.069) ( -0.000, 0.001, 0.058) ( 0.00, 0.00, 0.07)
181: vdw ( -4.679, 7.355, -0.008) ( -4.679, 7.355, -0.008) ( 0.00, 0.00, 0.00)
181: electro ( 4.091, -6.495, 0.019) ( 4.091, -6.495, 0.019) ( 0.00, 0.00, 0.00)
181: 15 ( -0.465, 5.538, 0.483) ( -0.465, 5.543, 0.432) ( 0.04, 0.09, 2.45)
181: bond ( -0.036, 7.926, 0.175) ( -0.036, 7.930, 0.175) ( 0.00, 0.05, 0.00)
181: angle ( -5.802, -0.026, -0.014) ( -5.802, -0.026, -0.014) ( 0.01, 0.00, 0.00)
181: strbnd ( 3.604, -0.129, -0.013) ( 3.604, -0.129, -0.013) ( 0.00, 0.00, 0.00)
181: torsion ( 0.001, -0.003, 0.136) ( 0.001, -0.003, 0.136) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, -0.005, 0.223) ( 0.000, -0.004, 0.172) ( 0.00, 0.00, 1.13)
181: vdw ( 1.248, -1.217, -0.011) ( 1.248, -1.217, -0.011) ( 0.00, 0.00, 0.00)
181: electro ( 0.520, -1.008, -0.012) ( 0.520, -1.008, -0.012) ( 0.00, 0.00, 0.00)
181: 16 ( 3.795, -2.075, -0.170) ( 3.796, -2.072, -0.169) ( 0.02, 0.17, 0.01)
181: bond ( -0.033, -1.994, -0.084) ( -0.033, -1.991, -0.084) ( 0.00, 0.17, 0.00)
181: angle ( 5.569, -0.090, -0.056) ( 5.570, -0.090, -0.056) ( 0.01, 0.00, 0.00)
181: strbnd ( 2.049, 1.116, 0.067) ( 2.049, 1.116, 0.067) ( 0.00, 0.00, 0.00)
181: torsion ( 0.000, 0.000, -0.009) ( 0.000, 0.000, -0.009) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -3.791, -1.108, -0.087) ( -3.791, -1.108, -0.087) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 17 ( 3.734, 1.697, 3.317) ( 3.735, 1.697, 3.320) ( 0.03, 0.05, 0.08)
181: bond ( -0.653, 0.424, 1.150) ( -0.653, 0.424, 1.152) ( 0.05, 0.01, 0.21)
181: angle ( 4.116, 2.173, 1.530) ( 4.116, 2.174, 1.530) ( 0.01, 0.02, 0.01)
181: strbnd ( 2.185, 0.599, -0.219) ( 2.185, 0.599, -0.219) ( 0.00, 0.00, 0.00)
181: torsion ( 0.003, -0.008, 0.004) ( 0.003, -0.008, 0.004) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -1.916, -1.492, 0.852) ( -1.916, -1.492, 0.852) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 18 ( 3.357, 1.877, -3.735) ( 3.358, 1.877, -3.733) ( 0.04, 0.05, 0.07)
179: bond ( -0.951, 0.766, -1.640) ( -0.950, 0.766, -1.638) ( 0.07, 0.04, 0.14)
179: angle ( 4.217, 2.283, -1.378) ( 4.217, 2.284, -1.377) ( 0.01, 0.02, 0.01)
179: strbnd ( 2.195, 0.574, 0.319) ( 2.195, 0.574, 0.319) ( 0.00, 0.00, 0.00)
179: torsion ( -0.003, 0.007, 0.005) ( -0.003, 0.007, 0.005) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -2.102, -1.754, -1.042) ( -2.101, -1.754, -1.042) ( 0.00, 0.00, 0.00)
179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 19 ( -0.948, 1.749, -2.994) ( -0.947, 1.750, -2.991) ( 0.08, 0.04, 0.10)
179: bond ( 0.687, 0.547, -1.969) ( 0.688, 0.547, -1.967) ( 0.02, 0.01, 0.15)
179: angle ( -2.117, 0.190, -0.687) ( -2.116, 0.190, -0.687) ( 0.02, 0.01, 0.01)
179: strbnd ( -1.351, -0.031, 0.069) ( -1.351, -0.031, 0.069) ( 0.00, 0.00, 0.00)
179: torsion ( -0.009, 1.344, 0.371) ( -0.009, 1.344, 0.371) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 1.840, -0.300, -0.777) ( 1.840, -0.300, -0.777) ( 0.00, 0.00, 0.00)
179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 20 ( 3.214, -1.427, 1.320) ( 3.215, -1.424, 1.320) ( 0.03, 0.21, 0.05)
179: bond ( 0.757, -1.956, 0.504) ( 0.757, -1.953, 0.504) ( 0.03, 0.15, 0.01)
179: angle ( -2.944, -1.085, 0.217) ( -2.943, -1.085, 0.218) ( 0.02, 0.01, 0.01)
179: strbnd ( -1.362, 0.055, -0.006) ( -1.362, 0.055, -0.006) ( 0.00, 0.00, 0.00)
179: torsion ( -0.001, -0.023, -0.087) ( -0.001, -0.023, -0.087) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 6.765, 1.580, 0.691) ( 6.765, 1.580, 0.691) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 21 ( 1.311, 2.298, 1.796) ( 1.312, 2.300, 1.798) ( 0.07, 0.08, 0.10)
179: bond ( 0.773, 1.536, 1.536) ( 0.773, 1.538, 1.538) ( 0.03, 0.10, 0.10)
179: angle ( -2.380, 0.642, 0.554) ( -2.380, 0.642, 0.554) ( 0.02, 0.02, 0.01)
179: strbnd ( -1.349, -0.045, -0.017) ( -1.349, -0.045, -0.017) ( 0.00, 0.00, 0.00)
179: torsion ( -0.034, 1.670, -1.653) ( -0.034, 1.670, -1.653) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 4.301, -1.506, 1.375) ( 4.301, -1.506, 1.375) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 22 ( -2.919, 0.875, 1.448) ( -2.916, 0.876, 1.450) ( 0.08, 0.06, 0.11)
179: bond ( -1.870, -0.110, 1.417) ( -1.868, -0.110, 1.418) ( 0.12, 0.00, 0.09)
179: angle ( 0.520, -2.593, 0.484) ( 0.520, -2.593, 0.484) ( 0.01, 0.02, 0.01)
179: strbnd ( 0.654, -1.205, 0.011) ( 0.654, -1.205, 0.011) ( 0.00, 0.00, 0.00)
179: torsion ( -1.476, -0.834, -2.010) ( -1.476, -0.834, -2.010) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -0.746, 5.617, 1.547) ( -0.746, 5.617, 1.547) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 23 ( -2.177, 4.626, 0.844) ( -2.175, 4.628, 0.845) ( 0.08, 0.05, 0.06)
179: bond ( 1.483, 1.776, 0.765) ( 1.485, 1.778, 0.766) ( 0.09, 0.10, 0.03)
183: torsion ( -0.428, -0.249, -1.278) ( -0.428, -0.249, -1.277) ( 0.00, 0.00, 0.07)
183: oop ( -0.000, 0.003, 0.773) ( -0.000, 0.003, 0.645) ( 0.00, 0.00, 9.94)
183: vdw ( -6.893, 11.755, 0.015) ( -6.893, 11.755, 0.015) ( 0.00, 0.00, 0.00)
183: electro ( 0.348, -0.695, -0.005) ( 0.348, -0.695, -0.005) ( 0.00, 0.00, 0.00)
183: 7 (-20.145, -5.329, -0.891) (-20.132, -5.320, -0.769) ( 0.07, 0.16, 10.85)
183: bond ( 14.169, 8.086, 0.243) ( 14.182, 8.092, 0.243) ( 0.09, 0.08, 0.01)
183: angle (-42.998, -14.458, -0.436) (-42.996, -14.456, -0.436) ( 0.01, 0.02, 0.01)
183: strbnd ( 11.153, 0.471, 0.082) ( 11.151, 0.470, 0.082) ( 0.01, 0.04, 0.00)
183: torsion ( -0.004, -0.002, 0.375) ( -0.004, -0.002, 0.376) ( 0.00, 0.00, 0.03)
183: oop ( 0.003, -0.000, -0.845) ( 0.003, -0.000, -0.724) ( 0.00, 0.00, 10.22)
183: vdw ( -7.050, -0.891, -0.311) ( -7.050, -0.891, -0.311) ( 0.00, 0.01, 0.00)
183: electro ( 4.583, 1.466, 0.001) ( 4.583, 1.466, 0.001) ( 0.00, 0.00, 0.00)
183: 8 (-52.573, -1.900, -0.457) (-52.562, -1.899, -0.525) ( 0.02, 0.06, 3.09)
183: bond (-33.079, 0.439, -0.219) (-33.068, 0.439, -0.220) ( 0.03, 0.01, 0.00)
183: angle ( 0.010, 0.811, 0.102) ( 0.010, 0.812, 0.102) ( 0.00, 0.09, 0.00)
183: strbnd (-14.392, -0.434, -0.079) (-14.392, -0.434, -0.079) ( 0.00, 0.00, 0.00)
183: torsion ( 0.001, -0.000, -0.096) ( 0.001, -0.000, -0.096) ( 0.00, 0.00, 0.00)
183: oop ( -0.002, -0.000, 0.361) ( -0.002, -0.000, 0.293) ( 0.00, 0.00, 2.44)
183: vdw ( -5.725, -2.617, -0.509) ( -5.725, -2.617, -0.509) ( 0.00, 0.01, 0.00)
183: electro ( 0.615, -0.099, -0.017) ( 0.615, -0.099, -0.017) ( 0.00, 0.00, 0.00)
183: 9 (-31.749, -12.688, -0.521) (-31.740, -12.679, -0.557) ( 0.03, 0.06, 1.90)
183: bond (-31.682, -14.421, -0.455) (-31.675, -14.415, -0.455) ( 0.02, 0.04, 0.00)
183: angle ( 5.174, 7.290, 0.065) ( 5.177, 7.293, 0.066) ( 0.05, 0.03, 0.00)
183: strbnd ( -6.582, -2.350, -0.240) ( -6.583, -2.351, -0.240) ( 0.02, 0.05, 0.00)
183: torsion ( 0.000, 0.005, -0.080) ( 0.000, 0.005, -0.079) ( 0.00, 0.00, 0.01)
183: oop ( -0.001, -0.003, 0.207) ( -0.000, -0.002, 0.169) ( 0.00, 0.00, 0.78)
183: vdw ( 1.438, -3.381, -0.019) ( 1.438, -3.381, -0.019) ( 0.00, 0.00, 0.00)
183: electro ( -0.095, 0.172, 0.001) ( -0.095, 0.172, 0.001) ( 0.00, 0.00, 0.00)
183: 10 (-10.933, -27.650, -0.039) (-10.928, -27.644, -0.102) ( 0.04, 0.02, 0.25)
183: bond (-32.483, -35.767, -0.526) (-32.480, -35.763, -0.526) ( 0.01, 0.01, 0.01)
183: angle ( 26.625, 6.434, -0.197) ( 26.627, 6.434, -0.197) ( 0.01, 0.01, 0.00)
183: strbnd ( -1.629, 3.816, 0.065) ( -1.629, 3.816, 0.065) ( 0.01, 0.01, 0.00)
183: torsion ( 0.008, -0.005, 0.486) ( 0.008, -0.005, 0.486) ( 0.00, 0.00, 0.02)
183: oop ( 0.002, -0.005, 0.355) ( 0.001, -0.005, 0.291) ( 0.00, 0.00, 2.26)
183: vdw ( -3.198, -3.532, -0.228) ( -3.198, -3.531, -0.228) ( 0.00, 0.00, 0.00)
183: electro ( -0.259, 1.410, 0.007) ( -0.259, 1.410, 0.007) ( 0.00, 0.00, 0.00)
183: 11 ( 35.883, 8.664, -0.338) ( 35.889, 8.671, -0.245) ( 0.02, 0.08, 3.13)
183: bond ( 44.495, 11.383, 0.093) ( 44.502, 11.390, 0.093) ( 0.01, 0.06, 0.00)
183: angle ( -0.477, -4.825, -0.116) ( -0.475, -4.823, -0.116) ( 0.09, 0.05, 0.00)
183: strbnd (-12.211, 2.309, 0.059) (-12.213, 2.308, 0.059) ( 0.02, 0.02, 0.00)
183: torsion ( -0.001, -0.001, 0.053) ( -0.001, -0.001, 0.054) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, 0.010, -0.488) ( -0.000, 0.008, -0.397) ( 0.00, 0.00, 4.49)
183: vdw ( 4.096, -0.193, 0.062) ( 4.096, -0.193, 0.062) ( 0.00, 0.00, 0.00)
183: electro ( -0.018, -0.019, -0.000) ( -0.018, -0.019, -0.000) ( 0.00, 0.00, 0.00)
183: 12 ( 17.293, 2.712, 1.183) ( 17.298, 2.719, 1.174) ( 0.03, 0.24, 0.78)
179: angle ( 2.624, -2.307, 0.268) ( 2.625, -2.307, 0.268) ( 0.01, 0.01, 0.01)
179: strbnd ( 0.634, -1.241, -0.006) ( 0.634, -1.242, -0.006) ( 0.00, 0.00, 0.00)
179: torsion ( 0.519, 0.264, -1.620) ( 0.519, 0.264, -1.620) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -7.437, 6.134, 1.436) ( -7.437, 6.134, 1.436) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 24 ( -0.385, -1.508, -3.050) ( -0.385, -1.508, -3.047) ( 0.03, 0.04, 0.10)
179: bond ( -0.615, 0.404, -1.895) ( -0.615, 0.404, -1.892) ( 0.02, 0.01, 0.16)
179: angle ( 0.873, -1.806, -0.669) ( 0.873, -1.806, -0.669) ( 0.04, 0.03, 0.01)
179: strbnd ( 0.665, -1.206, 0.041) ( 0.665, -1.206, 0.041) ( 0.00, 0.00, 0.00)
179: torsion ( -0.796, -0.434, 0.166) ( -0.796, -0.434, 0.166) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -0.512, 1.534, -0.692) ( -0.512, 1.534, -0.692) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: ok 20 # gradients
179: ok 21 # energy
179: ----------------------------------------------------------------------------------------
179:
179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/cholesterol.gpr
179:
179:
179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
179: ----------------------------------------------------------------------------------------
181: vdw ( -1.916, -1.492, 0.852) ( -1.916, -1.492, 0.852) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 18 ( 3.357, 1.877, -3.735) ( 3.358, 1.877, -3.733) ( 0.04, 0.05, 0.07)
181: bond ( -0.951, 0.766, -1.640) ( -0.950, 0.766, -1.638) ( 0.07, 0.04, 0.14)
181: angle ( 4.217, 2.283, -1.378) ( 4.217, 2.284, -1.377) ( 0.01, 0.02, 0.01)
181: strbnd ( 2.195, 0.574, 0.319) ( 2.195, 0.574, 0.319) ( 0.00, 0.00, 0.00)
181: torsion ( -0.003, 0.007, 0.005) ( -0.003, 0.007, 0.005) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -2.102, -1.754, -1.042) ( -2.101, -1.754, -1.042) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 19 ( -0.949, 1.850, -2.966) ( -0.948, 1.851, -2.963) ( 0.08, 0.03, 0.10)
181: bond ( 0.687, 0.547, -1.969) ( 0.688, 0.547, -1.967) ( 0.02, 0.01, 0.15)
181: angle ( -2.117, 0.190, -0.687) ( -2.116, 0.190, -0.687) ( 0.02, 0.01, 0.01)
181: strbnd ( -1.351, -0.031, 0.069) ( -1.351, -0.031, 0.069) ( 0.00, 0.00, 0.00)
181: torsion ( -0.009, 1.445, 0.399) ( -0.009, 1.445, 0.399) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 1.840, -0.300, -0.777) ( 1.840, -0.300, -0.777) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 20 ( 3.215, -1.417, 1.360) ( 3.216, -1.414, 1.361) ( 0.03, 0.21, 0.04)
181: bond ( 0.757, -1.956, 0.504) ( 0.757, -1.953, 0.504) ( 0.03, 0.15, 0.01)
181: angle ( -2.944, -1.085, 0.217) ( -2.943, -1.085, 0.218) ( 0.02, 0.01, 0.01)
181: strbnd ( -1.362, 0.055, -0.006) ( -1.362, 0.055, -0.006) ( 0.00, 0.00, 0.00)
181: torsion ( -0.000, -0.012, -0.046) ( -0.000, -0.012, -0.046) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 6.765, 1.580, 0.691) ( 6.765, 1.580, 0.691) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 21 ( 1.306, 2.523, 1.573) ( 1.307, 2.525, 1.575) ( 0.07, 0.07, 0.12)
181: bond ( 0.773, 1.536, 1.536) ( 0.773, 1.538, 1.538) ( 0.03, 0.10, 0.10)
181: angle ( -2.380, 0.642, 0.554) ( -2.380, 0.642, 0.554) ( 0.02, 0.02, 0.01)
181: strbnd ( -1.349, -0.045, -0.017) ( -1.349, -0.045, -0.017) ( 0.00, 0.00, 0.00)
181: torsion ( -0.038, 1.895, -1.876) ( -0.038, 1.895, -1.876) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 4.301, -1.506, 1.375) ( 4.301, -1.506, 1.375) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 22 ( -3.084, 0.782, 1.224) ( -3.081, 0.783, 1.225) ( 0.08, 0.05, 0.13)
181: bond ( -1.870, -0.110, 1.417) ( -1.868, -0.110, 1.418) ( 0.12, 0.00, 0.09)
181: angle ( 0.520, -2.593, 0.484) ( 0.520, -2.593, 0.484) ( 0.01, 0.02, 0.01)
181: strbnd ( 0.654, -1.205, 0.011) ( 0.654, -1.205, 0.011) ( 0.00, 0.00, 0.00)
181: torsion ( -1.641, -0.927, -2.234) ( -1.641, -0.927, -2.234) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -0.746, 5.617, 1.547) ( -0.746, 5.617, 1.547) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 23 ( -2.117, 4.656, 0.658) ( -2.116, 4.658, 0.658) ( 0.09, 0.05, 0.05)
181: bond ( 1.483, 1.776, 0.765) ( 1.485, 1.778, 0.766) ( 0.09, 0.10, 0.03)
181: angle ( 2.624, -2.307, 0.268) ( 2.625, -2.307, 0.268) ( 0.01, 0.01, 0.01)
181: strbnd ( 0.634, -1.241, -0.006) ( 0.634, -1.242, -0.006) ( 0.00, 0.00, 0.00)
181: torsion ( 0.579, 0.295, -1.806) ( 0.579, 0.295, -1.806) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -7.437, 6.134, 1.436) ( -7.437, 6.134, 1.436) ( 0.00, 0.00, 0.00)
181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 24 ( -0.478, -1.559, -3.030) ( -0.478, -1.559, -3.027) ( 0.03, 0.04, 0.10)
181: bond ( -0.615, 0.404, -1.895) ( -0.615, 0.404, -1.892) ( 0.02, 0.01, 0.16)
181: angle ( 0.873, -1.806, -0.669) ( 0.873, -1.806, -0.669) ( 0.04, 0.03, 0.01)
181: strbnd ( 0.665, -1.206, 0.041) ( 0.665, -1.206, 0.041) ( 0.00, 0.00, 0.00)
181: torsion ( -0.889, -0.485, 0.185) ( -0.890, -0.485, 0.185) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -0.512, 1.534, -0.692) ( -0.512, 1.534, -0.692) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: ok 20 # gradients
181: ok 21 # energy
181: ----------------------------------------------------------------------------------------
181:
181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/cholesterol.gpr
181:
181:
181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
181: ----------------------------------------------------------------------------------------
17: /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr
18: 135
183: bond ( 20.776, 7.319, 0.909) ( 20.781, 7.324, 0.914) ( 0.02, 0.06, 0.43)
183: angle (-13.754, -4.812, -0.102) (-13.752, -4.809, -0.101) ( 0.01, 0.04, 0.02)
183: strbnd ( 12.427, 3.908, 0.157) ( 12.424, 3.908, 0.156) ( 0.02, 0.02, 0.01)
183: torsion ( -0.002, -0.005, 0.222) ( -0.002, -0.005, 0.222) ( 0.00, 0.00, 0.00)
183: oop ( -0.001, -0.001, 0.057) ( -0.000, -0.001, 0.042) ( 0.00, 0.00, 0.09)
183: vdw ( -1.953, -4.180, -0.065) ( -1.953, -4.180, -0.065) ( 0.00, 0.00, 0.00)
183: electro ( -0.199, 0.482, 0.005) ( -0.199, 0.482, 0.005) ( 0.00, 0.00, 0.00)
183: 13 (-10.045, -5.608, 1.125) (-10.040, -5.601, 1.145) ( 0.05, 0.12, 1.79)
183: bond (-22.923, -0.335, 0.145) (-22.919, -0.330, 0.150) ( 0.02, 0.16, 0.07)
183: angle ( 7.410, 2.850, -0.382) ( 7.411, 2.852, -0.380) ( 0.03, 0.07, 0.06)
183: strbnd ( 0.558, -0.831, -0.003) ( 0.557, -0.831, -0.003) ( 0.07, 0.03, 0.00)
183: torsion ( 0.051, -3.726, 1.437) ( 0.051, -3.726, 1.438) ( 0.00, 0.00, 0.01)
183: oop ( -0.001, -0.000, -0.079) ( -0.001, -0.000, -0.065) ( 0.00, 0.00, 0.11)
183: vdw ( 6.098, -3.967, 0.005) ( 6.098, -3.967, 0.005) ( 0.00, 0.00, 0.00)
183: electro ( -1.238, 0.401, 0.001) ( -1.238, 0.401, 0.001) ( 0.00, 0.00, 0.00)
183: 14 ( 6.287, -6.477, 3.822) ( 6.293, -6.472, 3.842) ( 0.10, 0.08, 0.53)
183: bond ( 11.197, -20.692, -0.065) ( 11.201, -20.688, -0.061) ( 0.04, 0.02, 0.03)
183: angle ( -3.458, 7.005, -0.620) ( -3.456, 7.007, -0.619) ( 0.06, 0.03, 0.09)
183: strbnd ( 0.022, 0.227, 0.010) ( 0.021, 0.226, 0.009) ( 0.00, 0.02, 0.00)
183: torsion ( 2.182, 1.253, 4.593) ( 2.182, 1.253, 4.593) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, -0.001, -0.092) ( 0.000, -0.001, -0.078) ( 0.00, 0.00, 0.13)
183: vdw ( -4.679, 7.355, -0.008) ( -4.679, 7.355, -0.008) ( 0.00, 0.00, 0.00)
183: electro ( 1.023, -1.624, 0.005) ( 1.023, -1.624, 0.005) ( 0.00, 0.00, 0.00)
183: 15 ( -0.856, 6.294, 0.492) ( -0.855, 6.299, 0.441) ( 0.07, 0.08, 2.50)
183: bond ( -0.036, 7.926, 0.175) ( -0.036, 7.930, 0.175) ( 0.00, 0.05, 0.00)
183: angle ( -5.802, -0.026, -0.014) ( -5.802, -0.026, -0.014) ( 0.01, 0.00, 0.00)
183: strbnd ( 3.604, -0.129, -0.013) ( 3.604, -0.129, -0.013) ( 0.00, 0.00, 0.00)
183: torsion ( 0.001, -0.003, 0.136) ( 0.001, -0.003, 0.136) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, -0.005, 0.223) ( 0.000, -0.004, 0.172) ( 0.00, 0.00, 1.13)
183: vdw ( 1.248, -1.217, -0.011) ( 1.248, -1.217, -0.011) ( 0.00, 0.00, 0.00)
183: electro ( 0.130, -0.252, -0.003) ( 0.130, -0.252, -0.003) ( 0.00, 0.00, 0.00)
183: 16 ( 3.795, -2.075, -0.170) ( 3.796, -2.072, -0.169) ( 0.02, 0.17, 0.01)
183: bond ( -0.033, -1.994, -0.084) ( -0.033, -1.991, -0.084) ( 0.00, 0.17, 0.00)
183: angle ( 5.569, -0.090, -0.056) ( 5.570, -0.090, -0.056) ( 0.01, 0.00, 0.00)
183: strbnd ( 2.049, 1.116, 0.067) ( 2.049, 1.116, 0.067) ( 0.00, 0.00, 0.00)
183: torsion ( 0.000, 0.000, -0.009) ( 0.000, 0.000, -0.009) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -3.791, -1.108, -0.087) ( -3.791, -1.108, -0.087) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 17 ( 3.734, 1.697, 3.317) ( 3.735, 1.697, 3.320) ( 0.03, 0.05, 0.08)
183: bond ( -0.653, 0.424, 1.150) ( -0.653, 0.424, 1.152) ( 0.05, 0.01, 0.21)
183: angle ( 4.116, 2.173, 1.530) ( 4.116, 2.174, 1.530) ( 0.01, 0.02, 0.01)
183: strbnd ( 2.185, 0.599, -0.219) ( 2.185, 0.599, -0.219) ( 0.00, 0.00, 0.00)
183: torsion ( 0.003, -0.008, 0.004) ( 0.003, -0.008, 0.004) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 1 ( 0.967, 0.259, -0.197) ( 0.972, 0.264, -0.191) ( 0.49, 0.14, 0.12)
179: bond ( 0.905, 2.623, 8.120) ( 0.909, 2.627, 8.124) ( 0.37, 0.15, 0.05)
179: angle ( 7.385, 0.772, -9.892) ( 7.388, 0.774, -9.889) ( 0.03, 0.16, 0.02)
179: strbnd ( 0.181, 1.490, -0.840) ( 0.180, 1.489, -0.841) ( 0.02, 0.06, 0.05)
179: torsion ( -3.658, -1.057, 2.616) ( -3.658, -1.057, 2.616) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -3.221, -3.068, -0.045) ( -3.221, -3.068, -0.045) ( 0.00, 0.00, 0.00)
179: electro ( -0.625, -0.501, -0.156) ( -0.625, -0.501, -0.156) ( 0.00, 0.00, 0.00)
179: 2 ( 0.736, 0.034, 0.004) ( 0.742, 0.039, 0.010) ( 0.41, 0.02, 0.00)
179: bond ( 11.123, -1.351, -2.048) ( 11.127, -1.347, -2.044) ( 0.04, 0.29, 0.21)
179: angle ( -8.045, 1.278, 9.737) ( -8.043, 1.280, 9.739) ( 0.03, 0.16, 0.02)
179: strbnd ( 0.965, -2.280, 1.631) ( 0.965, -2.281, 1.630) ( 0.07, 0.04, 0.02)
179: torsion ( 4.294, 0.736, -3.479) ( 4.294, 0.736, -3.478) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -7.601, 1.652, -5.836) ( -7.601, 1.652, -5.836) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 3 ( 0.562, 0.076, -0.092) ( 0.566, 0.081, -0.087) ( 0.27, 0.04, 0.05)
179: bond ( 6.097, -9.677, 17.390) ( 6.101, -9.673, 17.394) ( 0.06, 0.04, 0.02)
179: angle ( -1.378, 4.252, -13.110) ( -1.376, 4.254, -13.108) ( 0.15, 0.05, 0.02)
179: strbnd ( 0.257, 0.181, -0.552) ( 0.256, 0.180, -0.552) ( 0.03, 0.01, 0.03)
179: torsion ( -0.355, 2.764, 0.802) ( -0.355, 2.764, 0.802) ( 0.00, 0.00, 0.01)
179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -4.059, 2.557, -4.623) ( -4.059, 2.557, -4.623) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 4 ( 1.701, 0.453, 0.308) ( 1.706, 0.472, 0.382) ( 0.30, 0.89, 2.27)
179: bond ( 8.642, 10.885, -8.146) ( 8.646, 10.889, -8.142) ( 0.04, 0.04, 0.05)
179: angle ( -7.598, -8.113, 12.883) ( -7.596, -8.111, 12.884) ( 0.03, 0.02, 0.01)
179: strbnd ( -1.384, 1.903, -1.050) ( -1.385, 1.903, -1.050) ( 0.08, 0.03, 0.05)
179: torsion ( 3.685, 2.177, -4.847) ( 3.685, 2.177, -4.846) ( 0.00, 0.00, 0.00)
179: oop ( -0.002, -0.088, -0.446) ( -0.002, -0.075, -0.377) ( 0.00, 0.12, 3.03)
179: vdw ( -1.895, -6.707, 1.430) ( -1.894, -6.706, 1.430) ( 0.00, 0.00, 0.00)
179: electro ( 0.253, 0.395, 0.484) ( 0.253, 0.395, 0.484) ( 0.00, 0.00, 0.00)
179: 5 ( -7.881, 4.561, -0.394) ( -7.870, 4.527, -0.600) ( 0.14, 0.76, 8.12)
179: bond (-12.705, 14.137, -1.636) (-12.697, 14.141, -1.636) ( 0.06, 0.03, 0.02)
179: angle ( 1.253, 3.126, -9.477) ( 1.254, 3.128, -9.476) ( 0.12, 0.05, 0.01)
179: strbnd ( 1.419, -3.117, 0.027) ( 1.419, -3.117, 0.027) ( 0.04, 0.02, 0.00)
179: torsion ( -0.255, 1.581, 7.797) ( -0.255, 1.581, 7.798) ( 0.00, 0.00, 0.01)
179: oop ( -0.011, 0.244, 1.272) ( -0.008, 0.203, 1.063) ( 0.00, 0.98, 16.38)
179: vdw ( 0.999, -11.742, 1.783) ( 0.999, -11.742, 1.783) ( 0.02, 0.00, 0.00)
179: electro ( 1.419, 0.332, -0.159) ( 1.419, 0.332, -0.159) ( 0.00, 0.00, 0.00)
179: 6 ( 8.807, -4.640, 1.194) ( 8.816, -4.626, 1.216) ( 0.11, 0.29, 1.77)
179: bond ( 3.884, 4.853, -0.204) ( 3.892, 4.858, -0.204) ( 0.19, 0.11, 0.01)
179: angle ( 1.621, -0.921, 2.154) ( 1.622, -0.919, 2.155) ( 0.08, 0.16, 0.02)
179: strbnd ( -1.690, 1.656, -0.349) ( -1.691, 1.655, -0.349) ( 0.04, 0.03, 0.00)
181: 1 ( 0.967, 0.259, -0.197) ( 0.972, 0.264, -0.191) ( 0.49, 0.14, 0.12)
181: bond ( 0.905, 2.623, 8.120) ( 0.909, 2.627, 8.124) ( 0.37, 0.15, 0.05)
181: angle ( 7.385, 0.772, -9.892) ( 7.388, 0.774, -9.889) ( 0.03, 0.16, 0.02)
181: strbnd ( 0.181, 1.490, -0.840) ( 0.180, 1.489, -0.841) ( 0.02, 0.06, 0.05)
181: torsion ( -3.658, -1.057, 2.616) ( -3.658, -1.057, 2.616) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -3.221, -3.068, -0.045) ( -3.221, -3.068, -0.045) ( 0.00, 0.00, 0.00)
181: electro ( -0.625, -0.501, -0.156) ( -0.625, -0.501, -0.156) ( 0.00, 0.00, 0.00)
181: 2 ( 0.736, 0.034, 0.004) ( 0.742, 0.039, 0.010) ( 0.41, 0.02, 0.00)
181: bond ( 11.123, -1.351, -2.048) ( 11.127, -1.347, -2.044) ( 0.04, 0.29, 0.21)
181: angle ( -8.045, 1.278, 9.737) ( -8.043, 1.280, 9.739) ( 0.03, 0.16, 0.02)
181: strbnd ( 0.965, -2.280, 1.631) ( 0.965, -2.281, 1.630) ( 0.07, 0.04, 0.02)
181: torsion ( 4.294, 0.736, -3.479) ( 4.294, 0.736, -3.478) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -7.601, 1.652, -5.836) ( -7.601, 1.652, -5.836) ( 0.00, 0.00, 0.00)
181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 3 ( 0.562, 0.076, -0.092) ( 0.566, 0.081, -0.087) ( 0.27, 0.04, 0.05)
181: bond ( 6.097, -9.677, 17.390) ( 6.101, -9.673, 17.394) ( 0.06, 0.04, 0.02)
181: angle ( -1.378, 4.252, -13.110) ( -1.376, 4.254, -13.108) ( 0.15, 0.05, 0.02)
181: strbnd ( 0.257, 0.181, -0.552) ( 0.256, 0.180, -0.552) ( 0.03, 0.01, 0.03)
181: torsion ( -0.355, 2.764, 0.802) ( -0.355, 2.764, 0.802) ( 0.00, 0.00, 0.01)
181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -4.059, 2.557, -4.623) ( -4.059, 2.557, -4.623) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 4 ( 1.701, 0.453, 0.308) ( 1.706, 0.472, 0.382) ( 0.30, 0.89, 2.27)
181: bond ( 8.642, 10.885, -8.146) ( 8.646, 10.889, -8.142) ( 0.04, 0.04, 0.05)
181: angle ( -7.598, -8.113, 12.883) ( -7.596, -8.111, 12.884) ( 0.03, 0.02, 0.01)
181: strbnd ( -1.384, 1.903, -1.050) ( -1.385, 1.903, -1.050) ( 0.08, 0.03, 0.05)
181: torsion ( 3.685, 2.177, -4.847) ( 3.685, 2.177, -4.846) ( 0.00, 0.00, 0.00)
181: oop ( -0.002, -0.088, -0.446) ( -0.002, -0.075, -0.377) ( 0.00, 0.12, 3.03)
181: vdw ( -1.895, -6.707, 1.430) ( -1.894, -6.706, 1.430) ( 0.00, 0.00, 0.00)
181: electro ( 0.253, 0.395, 0.484) ( 0.253, 0.395, 0.484) ( 0.00, 0.00, 0.00)
181: 5 ( -7.881, 4.561, -0.394) ( -7.870, 4.527, -0.600) ( 0.14, 0.76, 8.12)
181: bond (-12.705, 14.137, -1.636) (-12.697, 14.141, -1.636) ( 0.06, 0.03, 0.02)
181: angle ( 1.253, 3.126, -9.477) ( 1.254, 3.128, -9.476) ( 0.12, 0.05, 0.01)
181: strbnd ( 1.419, -3.117, 0.027) ( 1.419, -3.117, 0.027) ( 0.04, 0.02, 0.00)
181: torsion ( -0.255, 1.581, 7.797) ( -0.255, 1.581, 7.798) ( 0.00, 0.00, 0.01)
181: oop ( -0.011, 0.244, 1.272) ( -0.008, 0.203, 1.063) ( 0.00, 0.98, 16.38)
181: vdw ( 0.999, -11.742, 1.783) ( 0.999, -11.742, 1.783) ( 0.02, 0.00, 0.00)
181: electro ( 1.419, 0.332, -0.159) ( 1.419, 0.332, -0.159) ( 0.00, 0.00, 0.00)
181: 6 ( 8.807, -4.640, 1.194) ( 8.816, -4.626, 1.216) ( 0.11, 0.29, 1.77)
181: bond ( 3.884, 4.853, -0.204) ( 3.892, 4.858, -0.204) ( 0.19, 0.11, 0.01)
181: angle ( 1.621, -0.921, 2.154) ( 1.622, -0.919, 2.155) ( 0.08, 0.16, 0.02)
181: strbnd ( -1.690, 1.656, -0.349) ( -1.691, 1.655, -0.349) ( 0.04, 0.03, 0.00)
183: vdw ( -1.916, -1.492, 0.852) ( -1.916, -1.492, 0.852) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 18 ( 3.357, 1.877, -3.735) ( 3.358, 1.877, -3.733) ( 0.04, 0.05, 0.07)
183: bond ( -0.951, 0.766, -1.640) ( -0.950, 0.766, -1.638) ( 0.07, 0.04, 0.14)
183: angle ( 4.217, 2.283, -1.378) ( 4.217, 2.284, -1.377) ( 0.01, 0.02, 0.01)
183: strbnd ( 2.195, 0.574, 0.319) ( 2.195, 0.574, 0.319) ( 0.00, 0.00, 0.00)
183: torsion ( -0.003, 0.007, 0.005) ( -0.003, 0.007, 0.005) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -2.102, -1.754, -1.042) ( -2.101, -1.754, -1.042) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 19 ( -0.948, 1.749, -2.994) ( -0.947, 1.750, -2.991) ( 0.08, 0.04, 0.10)
183: bond ( 0.687, 0.547, -1.969) ( 0.688, 0.547, -1.967) ( 0.02, 0.01, 0.15)
183: angle ( -2.117, 0.190, -0.687) ( -2.116, 0.190, -0.687) ( 0.02, 0.01, 0.01)
183: strbnd ( -1.351, -0.031, 0.069) ( -1.351, -0.031, 0.069) ( 0.00, 0.00, 0.00)
183: torsion ( -0.009, 1.344, 0.371) ( -0.009, 1.344, 0.371) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 1.840, -0.300, -0.777) ( 1.840, -0.300, -0.777) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 20 ( 3.214, -1.427, 1.320) ( 3.215, -1.424, 1.320) ( 0.03, 0.21, 0.05)
183: bond ( 0.757, -1.956, 0.504) ( 0.757, -1.953, 0.504) ( 0.03, 0.15, 0.01)
183: angle ( -2.944, -1.085, 0.217) ( -2.943, -1.085, 0.218) ( 0.02, 0.01, 0.01)
183: strbnd ( -1.362, 0.055, -0.006) ( -1.362, 0.055, -0.006) ( 0.00, 0.00, 0.00)
183: torsion ( -0.001, -0.023, -0.087) ( -0.001, -0.023, -0.087) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 6.765, 1.580, 0.691) ( 6.765, 1.580, 0.691) ( 0.00, 0.00, 0.00)
183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 21 ( 1.311, 2.298, 1.796) ( 1.312, 2.300, 1.798) ( 0.07, 0.08, 0.10)
183: bond ( 0.773, 1.536, 1.536) ( 0.773, 1.538, 1.538) ( 0.03, 0.10, 0.10)
183: angle ( -2.380, 0.642, 0.554) ( -2.380, 0.642, 0.554) ( 0.02, 0.02, 0.01)
183: strbnd ( -1.349, -0.045, -0.017) ( -1.349, -0.045, -0.017) ( 0.00, 0.00, 0.00)
183: torsion ( -0.034, 1.670, -1.653) ( -0.034, 1.670, -1.653) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 4.301, -1.506, 1.375) ( 4.301, -1.506, 1.375) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 22 ( -2.919, 0.875, 1.448) ( -2.916, 0.876, 1.450) ( 0.08, 0.06, 0.11)
183: bond ( -1.870, -0.110, 1.417) ( -1.868, -0.110, 1.418) ( 0.12, 0.00, 0.09)
183: angle ( 0.520, -2.593, 0.484) ( 0.520, -2.593, 0.484) ( 0.01, 0.02, 0.01)
183: strbnd ( 0.654, -1.205, 0.011) ( 0.654, -1.205, 0.011) ( 0.00, 0.00, 0.00)
183: torsion ( -1.476, -0.834, -2.010) ( -1.476, -0.834, -2.010) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -0.746, 5.617, 1.547) ( -0.746, 5.617, 1.547) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 23 ( -2.177, 4.626, 0.844) ( -2.175, 4.628, 0.845) ( 0.08, 0.05, 0.06)
183: bond ( 1.483, 1.776, 0.765) ( 1.485, 1.778, 0.766) ( 0.09, 0.10, 0.03)
179: torsion ( -0.062, -0.722, -2.668) ( -0.062, -0.722, -2.667) ( 0.00, 0.00, 0.04)
179: oop ( -0.011, -0.030, -0.074) ( -0.010, -0.023, -0.055) ( 0.00, 0.02, 0.14)
179: vdw ( 4.938, -9.590, 2.718) ( 4.938, -9.589, 2.718) ( 0.00, 0.00, 0.00)
179: electro ( 0.127, 0.114, -0.383) ( 0.127, 0.114, -0.383) ( 0.00, 0.00, 0.00)
179: 7 ( -0.810, 0.444, -0.283) ( -0.806, 0.452, -0.254) ( 0.32, 0.37, 0.83)
179: bond (-11.282, 11.208, 0.541) (-11.278, 11.212, 0.545) ( 0.04, 0.03, 0.24)
179: angle ( 9.286, -4.053, -3.402) ( 9.288, -4.051, -3.400) ( 0.02, 0.05, 0.04)
179: strbnd ( 0.811, -0.072, -0.853) ( 0.810, -0.073, -0.854) ( 0.06, 0.01, 0.03)
179: torsion ( -1.331, -0.869, 0.696) ( -1.331, -0.869, 0.696) ( 0.00, 0.00, 0.02)
179: oop ( 0.009, -0.020, -0.131) ( 0.007, -0.017, -0.108) ( 0.00, 0.01, 0.31)
179: vdw ( 0.881, -5.592, 2.703) ( 0.881, -5.592, 2.703) ( 0.01, 0.00, 0.00)
179: electro ( 0.815, -0.158, 0.163) ( 0.815, -0.158, 0.163) ( 0.00, 0.00, 0.00)
179: 8 ( 0.736, 0.178, 0.067) ( 0.740, 0.183, 0.072) ( 0.35, 0.09, 0.04)
179: bond ( -1.261, -2.729, -19.147) ( -1.258, -2.725, -19.143) ( 0.27, 0.13, 0.02)
179: angle ( -9.942, 7.503, 26.405) ( -9.940, 7.505, 26.407) ( 0.02, 0.03, 0.01)
179: strbnd ( 4.138, 2.113, 0.872) ( 4.137, 2.112, 0.871) ( 0.02, 0.04, 0.03)
179: torsion ( 2.267, -2.809, -7.166) ( 2.267, -2.809, -7.166) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 5.533, -3.900, -0.897) ( 5.533, -3.899, -0.897) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 9 ( 0.364, 0.232, -0.008) ( 0.369, 0.237, -0.002) ( 0.20, 0.11, 0.00)
179: bond ( -6.983, 11.163, 5.799) ( -6.980, 11.166, 5.803) ( 0.06, 0.03, 0.07)
179: angle ( 6.589, 0.564, -10.864) ( 6.592, 0.566, -10.862) ( 0.04, 0.12, 0.02)
179: strbnd ( -4.331, -9.696, 0.323) ( -4.332, -9.697, 0.323) ( 0.02, 0.01, 0.01)
179: torsion ( 0.192, 1.536, 1.287) ( 0.192, 1.536, 1.287) ( 0.00, 0.00, 0.01)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 4.897, -3.334, 3.446) ( 4.897, -3.334, 3.447) ( 0.00, 0.00, 0.00)
179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 10 ( 0.279, 0.320, 0.215) ( 0.284, 0.326, 0.221) ( 0.13, 0.18, 0.13)
179: bond ( 3.926, 16.947, -8.842) ( 3.929, 16.951, -8.838) ( 0.09, 0.02, 0.05)
179: angle ( -6.642, -8.727, 8.491) ( -6.640, -8.725, 8.493) ( 0.03, 0.02, 0.02)
179: strbnd ( -1.913, -4.925, 2.830) ( -1.914, -4.925, 2.830) ( 0.05, 0.01, 0.02)
179: torsion ( -1.013, -0.173, -1.195) ( -1.013, -0.173, -1.195) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 5.922, -2.802, -1.070) ( 5.922, -2.802, -1.070) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 11 ( 0.045, 0.535, 0.496) ( 0.051, 0.539, 0.502) ( 0.03, 0.24, 0.29)
179: bond (-22.008, -2.471, -8.891) (-22.004, -2.468, -8.886) ( 0.02, 0.14, 0.05)
179: angle ( 15.128, 5.024, 5.636) ( 15.130, 5.026, 5.638) ( 0.01, 0.04, 0.03)
179: strbnd ( 6.334, 1.549, 3.089) ( 6.333, 1.548, 3.089) ( 0.01, 0.06, 0.02)
179: torsion ( -1.616, 1.448, 1.166) ( -1.616, 1.448, 1.166) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 2.209, -5.015, -0.504) ( 2.209, -5.015, -0.504) ( 0.00, 0.00, 0.00)
179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 12 ( 0.018, -0.028, -0.133) ( 0.022, -0.023, -0.128) ( 0.01, 0.01, 0.07)
183: angle ( 2.624, -2.307, 0.268) ( 2.625, -2.307, 0.268) ( 0.01, 0.01, 0.01)
183: strbnd ( 0.634, -1.241, -0.006) ( 0.634, -1.242, -0.006) ( 0.00, 0.00, 0.00)
183: torsion ( 0.519, 0.264, -1.620) ( 0.519, 0.264, -1.620) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -7.437, 6.134, 1.436) ( -7.437, 6.134, 1.436) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 24 ( -0.385, -1.508, -3.050) ( -0.385, -1.508, -3.047) ( 0.03, 0.04, 0.10)
183: bond ( -0.615, 0.404, -1.895) ( -0.615, 0.404, -1.892) ( 0.02, 0.01, 0.16)
183: angle ( 0.873, -1.806, -0.669) ( 0.873, -1.806, -0.669) ( 0.04, 0.03, 0.01)
183: strbnd ( 0.665, -1.206, 0.041) ( 0.665, -1.206, 0.041) ( 0.00, 0.00, 0.00)
183: torsion ( -0.796, -0.434, 0.166) ( -0.796, -0.434, 0.166) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -0.512, 1.534, -0.692) ( -0.512, 1.534, -0.692) ( 0.00, 0.00, 0.00)
183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: ok 20 # gradients
183: ok 21 # energy
183: ----------------------------------------------------------------------------------------
183:
183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/cholesterol.gpr
183:
183:
183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
183: ----------------------------------------------------------------------------------------
181: torsion ( -0.062, -0.722, -2.668) ( -0.062, -0.722, -2.667) ( 0.00, 0.00, 0.04)
181: oop ( -0.011, -0.030, -0.074) ( -0.010, -0.023, -0.055) ( 0.00, 0.02, 0.14)
181: vdw ( 4.938, -9.590, 2.718) ( 4.938, -9.589, 2.718) ( 0.00, 0.00, 0.00)
181: electro ( 0.127, 0.114, -0.383) ( 0.127, 0.114, -0.383) ( 0.00, 0.00, 0.00)
181: 7 ( -0.810, 0.444, -0.283) ( -0.806, 0.452, -0.254) ( 0.32, 0.37, 0.83)
181: bond (-11.282, 11.208, 0.541) (-11.278, 11.212, 0.545) ( 0.04, 0.03, 0.24)
181: angle ( 9.286, -4.053, -3.402) ( 9.288, -4.051, -3.400) ( 0.02, 0.05, 0.04)
181: strbnd ( 0.811, -0.072, -0.853) ( 0.810, -0.073, -0.854) ( 0.06, 0.01, 0.03)
181: torsion ( -1.331, -0.869, 0.696) ( -1.331, -0.869, 0.696) ( 0.00, 0.00, 0.02)
181: oop ( 0.009, -0.020, -0.131) ( 0.007, -0.017, -0.108) ( 0.00, 0.01, 0.31)
181: vdw ( 0.881, -5.592, 2.703) ( 0.881, -5.592, 2.703) ( 0.01, 0.00, 0.00)
181: electro ( 0.815, -0.158, 0.163) ( 0.815, -0.158, 0.163) ( 0.00, 0.00, 0.00)
181: 8 ( 0.736, 0.178, 0.067) ( 0.740, 0.183, 0.072) ( 0.35, 0.09, 0.04)
181: bond ( -1.261, -2.729, -19.147) ( -1.258, -2.725, -19.143) ( 0.27, 0.13, 0.02)
181: angle ( -9.942, 7.503, 26.405) ( -9.940, 7.505, 26.407) ( 0.02, 0.03, 0.01)
181: strbnd ( 4.138, 2.113, 0.872) ( 4.137, 2.112, 0.871) ( 0.02, 0.04, 0.03)
181: torsion ( 2.267, -2.809, -7.166) ( 2.267, -2.809, -7.166) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 5.533, -3.900, -0.897) ( 5.533, -3.899, -0.897) ( 0.00, 0.00, 0.00)
181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 9 ( 0.364, 0.232, -0.008) ( 0.369, 0.237, -0.002) ( 0.20, 0.11, 0.00)
181: bond ( -6.983, 11.163, 5.799) ( -6.980, 11.166, 5.803) ( 0.06, 0.03, 0.07)
181: angle ( 6.589, 0.564, -10.864) ( 6.592, 0.566, -10.862) ( 0.04, 0.12, 0.02)
181: strbnd ( -4.331, -9.696, 0.323) ( -4.332, -9.697, 0.323) ( 0.02, 0.01, 0.01)
181: torsion ( 0.192, 1.536, 1.287) ( 0.192, 1.536, 1.287) ( 0.00, 0.00, 0.01)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 4.897, -3.334, 3.446) ( 4.897, -3.334, 3.447) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 10 ( 0.279, 0.320, 0.215) ( 0.284, 0.326, 0.221) ( 0.13, 0.18, 0.13)
181: bond ( 3.926, 16.947, -8.842) ( 3.929, 16.951, -8.838) ( 0.09, 0.02, 0.05)
181: angle ( -6.642, -8.727, 8.491) ( -6.640, -8.725, 8.493) ( 0.03, 0.02, 0.02)
181: strbnd ( -1.913, -4.925, 2.830) ( -1.914, -4.925, 2.830) ( 0.05, 0.01, 0.02)
181: torsion ( -1.013, -0.173, -1.195) ( -1.013, -0.173, -1.195) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 5.922, -2.802, -1.070) ( 5.922, -2.802, -1.070) ( 0.00, 0.00, 0.00)
181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 11 ( 0.045, 0.535, 0.496) ( 0.051, 0.539, 0.502) ( 0.03, 0.24, 0.29)
181: bond (-22.008, -2.471, -8.891) (-22.004, -2.468, -8.886) ( 0.02, 0.14, 0.05)
181: angle ( 15.128, 5.024, 5.636) ( 15.130, 5.026, 5.638) ( 0.01, 0.04, 0.03)
181: strbnd ( 6.334, 1.549, 3.089) ( 6.333, 1.548, 3.089) ( 0.01, 0.06, 0.02)
181: torsion ( -1.616, 1.448, 1.166) ( -1.616, 1.448, 1.166) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 2.209, -5.015, -0.504) ( 2.209, -5.015, -0.504) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 12 ( 0.018, -0.028, -0.133) ( 0.022, -0.023, -0.128) ( 0.01, 0.01, 0.07)
179: bond (-12.958, 14.537, 15.529) (-12.956, 14.540, 15.533) ( 0.02, 0.02, 0.03)
179: angle ( 5.486, -21.711, -16.528) ( 5.488, -21.709, -16.526) ( 0.04, 0.01, 0.01)
179: strbnd ( 4.156, 8.341, -1.058) ( 4.155, 8.340, -1.059) ( 0.02, 0.01, 0.04)
179: torsion ( 0.521, -0.105, -0.116) ( 0.521, -0.105, -0.116) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 2.814, -1.090, 2.040) ( 2.814, -1.090, 2.040) ( 0.00, 0.01, 0.00)
179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 13 ( -0.345, -0.098, -0.425) ( -0.340, -0.093, -0.420) ( 0.16, 0.05, 0.21)
179: bond ( 19.196, -25.927, -5.472) ( 19.199, -25.923, -5.468) ( 0.02, 0.01, 0.07)
179: angle (-20.973, 31.110, 6.384) (-20.971, 31.112, 6.386) ( 0.01, 0.01, 0.03)
179: strbnd ( -1.801, -4.659, 1.967) ( -1.802, -4.660, 1.966) ( 0.04, 0.02, 0.03)
179: torsion ( 2.190, -1.303, -1.287) ( 2.190, -1.303, -1.287) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 1.043, 0.681, -2.017) ( 1.043, 0.681, -2.017) ( 0.01, 0.00, 0.00)
179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 14 ( -0.307, -0.668, -1.189) ( -0.302, -0.663, -1.183) ( 0.14, 0.32, 0.49)
179: bond (-22.467, 22.959, -11.970) (-22.463, 22.963, -11.965) ( 0.01, 0.02, 0.04)
179: angle ( 20.677, -26.111, 8.252) ( 20.679, -26.109, 8.254) ( 0.01, 0.01, 0.02)
179: strbnd ( 1.372, -1.663, -0.432) ( 1.371, -1.664, -0.432) ( 0.07, 0.05, 0.02)
179: torsion ( -0.738, 1.381, 1.027) ( -0.738, 1.381, 1.027) ( 0.00, 0.00, 0.01)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 0.849, 2.766, 1.934) ( 0.849, 2.766, 1.934) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 15 ( -0.779, -0.703, -0.742) ( -0.774, -0.698, -0.735) ( 0.36, 0.34, 0.45)
179: bond ( 11.046, -27.491, 7.813) ( 11.049, -27.488, 7.817) ( 0.03, 0.01, 0.06)
179: angle (-13.695, 29.364, -9.854) (-13.693, 29.366, -9.852) ( 0.01, 0.01, 0.02)
179: strbnd ( -1.160, 1.909, -1.027) ( -1.161, 1.909, -1.027) ( 0.08, 0.04, 0.03)
179: torsion ( 0.502, -0.879, -1.143) ( 0.502, -0.879, -1.143) ( 0.00, 0.00, 0.01)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 2.527, -3.606, 3.470) ( 2.528, -3.606, 3.470) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 16 ( -1.065, -0.614, 1.036) ( -1.061, -0.609, 1.042) ( 0.45, 0.30, 0.57)
179: bond ( -9.763, 20.766, -9.836) ( -9.759, 20.769, -9.832) ( 0.04, 0.02, 0.05)
179: angle ( 9.857, -21.778, 9.882) ( 9.859, -21.776, 9.884) ( 0.02, 0.01, 0.02)
179: strbnd ( 0.357, 0.332, 0.998) ( 0.356, 0.331, 0.998) ( 0.03, 0.03, 0.03)
179: torsion ( -0.978, 0.700, 0.353) ( -0.978, 0.700, 0.353) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -0.539, -0.634, -0.360) ( -0.539, -0.634, -0.360) ( 0.00, 0.00, 0.00)
179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 17 ( -1.087, -1.069, 0.177) ( -1.083, -1.064, 0.183) ( 0.43, 0.46, 0.10)
179: bond ( -1.901, -13.454, 13.464) ( -1.897, -13.450, 13.468) ( 0.18, 0.03, 0.03)
179: angle ( 1.193, 9.826, -16.679) ( 1.195, 9.828, -16.677) ( 0.18, 0.02, 0.01)
179: strbnd ( -3.337, 0.795, 1.409) ( -3.338, 0.794, 1.408) ( 0.03, 0.08, 0.02)
179: torsion ( 0.974, 1.005, 1.909) ( 0.974, 1.005, 1.909) ( 0.00, 0.01, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 1 ( 1.436, 0.635, -0.080) ( 1.441, 0.640, -0.074) ( 0.35, 0.34, 0.05)
183: bond ( 0.905, 2.623, 8.120) ( 0.909, 2.627, 8.124) ( 0.37, 0.15, 0.05)
183: angle ( 7.385, 0.772, -9.892) ( 7.388, 0.774, -9.889) ( 0.03, 0.16, 0.02)
183: strbnd ( 0.181, 1.490, -0.840) ( 0.180, 1.489, -0.841) ( 0.02, 0.06, 0.05)
183: torsion ( -3.658, -1.057, 2.616) ( -3.658, -1.057, 2.616) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -3.221, -3.068, -0.045) ( -3.221, -3.068, -0.045) ( 0.00, 0.00, 0.00)
183: electro ( -0.156, -0.125, -0.039) ( -0.156, -0.125, -0.039) ( 0.00, 0.00, 0.00)
183: 2 ( 0.736, 0.034, 0.004) ( 0.742, 0.039, 0.010) ( 0.41, 0.02, 0.00)
183: bond ( 11.123, -1.351, -2.048) ( 11.127, -1.347, -2.044) ( 0.04, 0.29, 0.21)
183: angle ( -8.045, 1.278, 9.737) ( -8.043, 1.280, 9.739) ( 0.03, 0.16, 0.02)
183: strbnd ( 0.965, -2.280, 1.631) ( 0.965, -2.281, 1.630) ( 0.07, 0.04, 0.02)
183: torsion ( 4.294, 0.736, -3.479) ( 4.294, 0.736, -3.478) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -7.601, 1.652, -5.836) ( -7.601, 1.652, -5.836) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 3 ( 0.562, 0.076, -0.092) ( 0.566, 0.081, -0.087) ( 0.27, 0.04, 0.05)
183: bond ( 6.097, -9.677, 17.390) ( 6.101, -9.673, 17.394) ( 0.06, 0.04, 0.02)
183: angle ( -1.378, 4.252, -13.110) ( -1.376, 4.254, -13.108) ( 0.15, 0.05, 0.02)
183: strbnd ( 0.257, 0.181, -0.552) ( 0.256, 0.180, -0.552) ( 0.03, 0.01, 0.03)
183: torsion ( -0.355, 2.764, 0.802) ( -0.355, 2.764, 0.802) ( 0.00, 0.00, 0.01)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -4.059, 2.557, -4.623) ( -4.059, 2.557, -4.623) ( 0.00, 0.00, 0.00)
183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 4 ( 1.512, 0.156, -0.055) ( 1.517, 0.176, 0.019) ( 0.34, 0.31, 0.40)
183: bond ( 8.642, 10.885, -8.146) ( 8.646, 10.889, -8.142) ( 0.04, 0.04, 0.05)
183: angle ( -7.598, -8.113, 12.883) ( -7.596, -8.111, 12.884) ( 0.03, 0.02, 0.01)
183: strbnd ( -1.384, 1.903, -1.050) ( -1.385, 1.903, -1.050) ( 0.08, 0.03, 0.05)
183: torsion ( 3.685, 2.177, -4.847) ( 3.685, 2.177, -4.846) ( 0.00, 0.00, 0.00)
183: oop ( -0.002, -0.088, -0.446) ( -0.002, -0.075, -0.377) ( 0.00, 0.12, 3.03)
183: vdw ( -1.895, -6.707, 1.430) ( -1.894, -6.706, 1.430) ( 0.00, 0.00, 0.00)
183: electro ( 0.063, 0.099, 0.121) ( 0.063, 0.099, 0.121) ( 0.00, 0.00, 0.00)
183: 5 ( -8.945, 4.312, -0.274) ( -8.934, 4.277, -0.481) ( 0.12, 0.80, 5.66)
183: bond (-12.705, 14.137, -1.636) (-12.697, 14.141, -1.636) ( 0.06, 0.03, 0.02)
183: angle ( 1.253, 3.126, -9.477) ( 1.254, 3.128, -9.476) ( 0.12, 0.05, 0.01)
183: strbnd ( 1.419, -3.117, 0.027) ( 1.419, -3.117, 0.027) ( 0.04, 0.02, 0.00)
183: torsion ( -0.255, 1.581, 7.797) ( -0.255, 1.581, 7.798) ( 0.00, 0.00, 0.01)
183: oop ( -0.011, 0.244, 1.272) ( -0.008, 0.203, 1.063) ( 0.00, 0.98, 16.38)
183: vdw ( 0.999, -11.742, 1.783) ( 0.999, -11.742, 1.783) ( 0.02, 0.00, 0.00)
183: electro ( 0.355, 0.083, -0.040) ( 0.355, 0.083, -0.040) ( 0.00, 0.00, 0.00)
183: 6 ( 8.712, -4.725, 1.481) ( 8.721, -4.712, 1.502) ( 0.11, 0.28, 1.43)
183: bond ( 3.884, 4.853, -0.204) ( 3.892, 4.858, -0.204) ( 0.19, 0.11, 0.01)
183: angle ( 1.621, -0.921, 2.154) ( 1.622, -0.919, 2.155) ( 0.08, 0.16, 0.02)
183: strbnd ( -1.690, 1.656, -0.349) ( -1.691, 1.655, -0.349) ( 0.04, 0.03, 0.00)
181: bond (-12.958, 14.537, 15.529) (-12.956, 14.540, 15.533) ( 0.02, 0.02, 0.03)
181: angle ( 5.486, -21.711, -16.528) ( 5.488, -21.709, -16.526) ( 0.04, 0.01, 0.01)
181: strbnd ( 4.156, 8.341, -1.058) ( 4.155, 8.340, -1.059) ( 0.02, 0.01, 0.04)
181: torsion ( 0.521, -0.105, -0.116) ( 0.521, -0.105, -0.116) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 2.814, -1.090, 2.040) ( 2.814, -1.090, 2.040) ( 0.00, 0.01, 0.00)
181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 13 ( -0.345, -0.098, -0.425) ( -0.340, -0.093, -0.420) ( 0.16, 0.05, 0.21)
181: bond ( 19.196, -25.927, -5.472) ( 19.199, -25.923, -5.468) ( 0.02, 0.01, 0.07)
181: angle (-20.973, 31.110, 6.384) (-20.971, 31.112, 6.386) ( 0.01, 0.01, 0.03)
181: strbnd ( -1.801, -4.659, 1.967) ( -1.802, -4.660, 1.966) ( 0.04, 0.02, 0.03)
181: torsion ( 2.190, -1.303, -1.287) ( 2.190, -1.303, -1.287) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 1.043, 0.681, -2.017) ( 1.043, 0.681, -2.017) ( 0.01, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 14 ( -0.307, -0.668, -1.189) ( -0.302, -0.663, -1.183) ( 0.14, 0.32, 0.49)
181: bond (-22.467, 22.959, -11.970) (-22.463, 22.963, -11.965) ( 0.01, 0.02, 0.04)
181: angle ( 20.677, -26.111, 8.252) ( 20.679, -26.109, 8.254) ( 0.01, 0.01, 0.02)
181: strbnd ( 1.372, -1.663, -0.432) ( 1.371, -1.664, -0.432) ( 0.07, 0.05, 0.02)
181: torsion ( -0.738, 1.381, 1.027) ( -0.738, 1.381, 1.027) ( 0.00, 0.00, 0.01)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 0.849, 2.766, 1.934) ( 0.849, 2.766, 1.934) ( 0.00, 0.00, 0.00)
181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 15 ( -0.779, -0.703, -0.742) ( -0.774, -0.698, -0.735) ( 0.36, 0.34, 0.45)
181: bond ( 11.046, -27.491, 7.813) ( 11.049, -27.488, 7.817) ( 0.03, 0.01, 0.06)
181: angle (-13.695, 29.364, -9.854) (-13.693, 29.366, -9.852) ( 0.01, 0.01, 0.02)
181: strbnd ( -1.160, 1.909, -1.027) ( -1.161, 1.909, -1.027) ( 0.08, 0.04, 0.03)
181: torsion ( 0.502, -0.879, -1.143) ( 0.502, -0.879, -1.143) ( 0.00, 0.00, 0.01)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 2.527, -3.606, 3.470) ( 2.528, -3.606, 3.470) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 16 ( -1.065, -0.614, 1.036) ( -1.061, -0.609, 1.042) ( 0.45, 0.30, 0.57)
181: bond ( -9.763, 20.766, -9.836) ( -9.759, 20.769, -9.832) ( 0.04, 0.02, 0.05)
181: angle ( 9.857, -21.778, 9.882) ( 9.859, -21.776, 9.884) ( 0.02, 0.01, 0.02)
181: strbnd ( 0.357, 0.332, 0.998) ( 0.356, 0.331, 0.998) ( 0.03, 0.03, 0.03)
181: torsion ( -0.978, 0.700, 0.353) ( -0.978, 0.700, 0.353) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -0.539, -0.634, -0.360) ( -0.539, -0.634, -0.360) ( 0.00, 0.00, 0.00)
181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 17 ( -1.087, -1.069, 0.177) ( -1.083, -1.064, 0.183) ( 0.43, 0.46, 0.10)
181: bond ( -1.901, -13.454, 13.464) ( -1.897, -13.450, 13.468) ( 0.18, 0.03, 0.03)
181: angle ( 1.193, 9.826, -16.679) ( 1.195, 9.828, -16.677) ( 0.18, 0.02, 0.01)
181: strbnd ( -3.337, 0.795, 1.409) ( -3.338, 0.794, 1.408) ( 0.03, 0.08, 0.02)
181: torsion ( 0.974, 1.005, 1.909) ( 0.974, 1.005, 1.909) ( 0.00, 0.01, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 1.983, 0.759, 0.074) ( 1.983, 0.759, 0.074) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 18 ( -0.972, -1.131, 0.537) ( -0.966, -1.126, 0.543) ( 0.57, 0.45, 0.31)
179: bond ( 8.970, -7.168, -3.472) ( 8.974, -7.164, -3.467) ( 0.05, 0.06, 0.13)
179: angle ( -7.660, 2.779, 4.648) ( -7.658, 2.781, 4.650) ( 0.02, 0.07, 0.04)
179: strbnd ( -0.534, -1.586, 1.106) ( -0.535, -1.587, 1.106) ( 0.03, 0.05, 0.04)
179: torsion ( -0.534, -0.161, -0.695) ( -0.534, -0.161, -0.695) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -1.214, 5.005, -1.050) ( -1.214, 5.005, -1.050) ( 0.01, 0.00, 0.00)
179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 19 ( -0.892, -1.390, -0.413) ( -0.887, -1.384, -0.407) ( 0.44, 0.43, 0.23)
179: bond (-14.431, 0.239, -5.354) (-14.427, 0.243, -5.350) ( 0.03, 0.11, 0.08)
179: angle ( 5.190, -0.465, 6.381) ( 5.192, -0.463, 6.382) ( 0.04, 0.09, 0.03)
179: strbnd ( 2.347, -0.745, 1.442) ( 2.346, -0.746, 1.441) ( 0.04, 0.03, 0.03)
179: torsion ( 0.871, -0.786, -1.907) ( 0.871, -0.786, -1.907) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 5.131, 0.367, -0.974) ( 5.131, 0.367, -0.974) ( 0.00, 0.00, 0.00)
179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 20 ( -1.255, 0.127, -0.110) ( -1.249, 0.133, -0.106) ( 0.48, 0.08, 0.05)
179: bond ( 4.252, -7.565, 15.329) ( 4.256, -7.560, 15.333) ( 0.11, 0.06, 0.03)
179: angle ( 1.408, 3.130, -7.552) ( 1.409, 3.132, -7.550) ( 0.13, 0.06, 0.03)
179: strbnd ( 0.392, 0.525, -4.232) ( 0.392, 0.524, -4.233) ( 0.02, 0.03, 0.02)
179: torsion ( -2.747, 1.008, 0.725) ( -2.747, 1.008, 0.725) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -4.560, 3.029, -4.380) ( -4.560, 3.029, -4.380) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 21 ( 0.264, 0.125, -0.017) ( 0.269, 0.129, -0.012) ( 0.13, 0.06, 0.01)
179: bond ( 20.008, -3.510, -2.218) ( 20.012, -3.507, -2.215) ( 0.02, 0.09, 0.15)
179: angle (-15.231, -7.030, 0.649) (-15.229, -7.028, 0.651) ( 0.01, 0.03, 0.15)
179: strbnd ( -8.351, 11.149, 4.002) ( -8.352, 11.148, 4.001) ( 0.01, 0.01, 0.02)
179: torsion ( 1.984, -2.010, -1.712) ( 1.984, -2.010, -1.712) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 1.854, 1.526, -0.737) ( 1.854, 1.526, -0.737) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 22 ( 0.427, 0.342, -0.042) ( 0.433, 0.348, -0.037) ( 0.25, 0.20, 0.02)
179: bond ( 4.959, -8.811, -19.046) ( 4.964, -8.806, -19.042) ( 0.09, 0.05, 0.02)
179: angle ( -3.781, 3.630, 13.839) ( -3.779, 3.632, 13.841) ( 0.05, 0.05, 0.01)
179: strbnd ( 1.990, -1.284, -2.382) ( 1.989, -1.285, -2.383) ( 0.02, 0.04, 0.04)
179: torsion ( -0.424, -0.578, 0.131) ( -0.424, -0.578, 0.131) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -2.317, 7.386, 7.417) ( -2.317, 7.386, 7.417) ( 0.01, 0.00, 0.00)
179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 23 ( 0.262, 0.237, 0.013) ( 0.267, 0.243, 0.019) ( 0.12, 0.14, 0.01)
179: bond ( -9.101, -14.027, 14.486) ( -9.097, -14.023, 14.490) ( 0.04, 0.03, 0.03)
183: torsion ( -0.062, -0.722, -2.668) ( -0.062, -0.722, -2.667) ( 0.00, 0.00, 0.04)
183: oop ( -0.011, -0.030, -0.074) ( -0.010, -0.023, -0.055) ( 0.00, 0.02, 0.14)
183: vdw ( 4.938, -9.590, 2.718) ( 4.938, -9.589, 2.718) ( 0.00, 0.00, 0.00)
183: electro ( 0.032, 0.028, -0.096) ( 0.032, 0.028, -0.096) ( 0.00, 0.00, 0.00)
183: 7 ( -1.422, 0.562, -0.406) ( -1.418, 0.571, -0.376) ( 0.28, 0.47, 1.19)
183: bond (-11.282, 11.208, 0.541) (-11.278, 11.212, 0.545) ( 0.04, 0.03, 0.24)
183: angle ( 9.286, -4.053, -3.402) ( 9.288, -4.051, -3.400) ( 0.02, 0.05, 0.04)
183: strbnd ( 0.811, -0.072, -0.853) ( 0.810, -0.073, -0.854) ( 0.06, 0.01, 0.03)
183: torsion ( -1.331, -0.869, 0.696) ( -1.331, -0.869, 0.696) ( 0.00, 0.00, 0.02)
183: oop ( 0.009, -0.020, -0.131) ( 0.007, -0.017, -0.108) ( 0.00, 0.01, 0.31)
183: vdw ( 0.881, -5.592, 2.703) ( 0.881, -5.592, 2.703) ( 0.01, 0.00, 0.00)
183: electro ( 0.204, -0.039, 0.041) ( 0.204, -0.039, 0.041) ( 0.00, 0.00, 0.00)
183: 8 ( 0.736, 0.178, 0.067) ( 0.740, 0.183, 0.072) ( 0.35, 0.09, 0.04)
183: bond ( -1.261, -2.729, -19.147) ( -1.258, -2.725, -19.143) ( 0.27, 0.13, 0.02)
183: angle ( -9.942, 7.503, 26.405) ( -9.940, 7.505, 26.407) ( 0.02, 0.03, 0.01)
183: strbnd ( 4.138, 2.113, 0.872) ( 4.137, 2.112, 0.871) ( 0.02, 0.04, 0.03)
183: torsion ( 2.267, -2.809, -7.166) ( 2.267, -2.809, -7.166) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 5.533, -3.900, -0.897) ( 5.533, -3.899, -0.897) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 9 ( 0.364, 0.232, -0.008) ( 0.369, 0.237, -0.002) ( 0.20, 0.11, 0.00)
183: bond ( -6.983, 11.163, 5.799) ( -6.980, 11.166, 5.803) ( 0.06, 0.03, 0.07)
183: angle ( 6.589, 0.564, -10.864) ( 6.592, 0.566, -10.862) ( 0.04, 0.12, 0.02)
183: strbnd ( -4.331, -9.696, 0.323) ( -4.332, -9.697, 0.323) ( 0.02, 0.01, 0.01)
183: torsion ( 0.192, 1.536, 1.287) ( 0.192, 1.536, 1.287) ( 0.00, 0.00, 0.01)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 4.897, -3.334, 3.446) ( 4.897, -3.334, 3.447) ( 0.00, 0.00, 0.00)
183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 10 ( 0.279, 0.320, 0.215) ( 0.284, 0.326, 0.221) ( 0.13, 0.18, 0.13)
183: bond ( 3.926, 16.947, -8.842) ( 3.929, 16.951, -8.838) ( 0.09, 0.02, 0.05)
183: angle ( -6.642, -8.727, 8.491) ( -6.640, -8.725, 8.493) ( 0.03, 0.02, 0.02)
183: strbnd ( -1.913, -4.925, 2.830) ( -1.914, -4.925, 2.830) ( 0.05, 0.01, 0.02)
183: torsion ( -1.013, -0.173, -1.195) ( -1.013, -0.173, -1.195) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 5.922, -2.802, -1.070) ( 5.922, -2.802, -1.070) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 11 ( 0.045, 0.535, 0.496) ( 0.051, 0.539, 0.502) ( 0.03, 0.24, 0.29)
183: bond (-22.008, -2.471, -8.891) (-22.004, -2.468, -8.886) ( 0.02, 0.14, 0.05)
183: angle ( 15.128, 5.024, 5.636) ( 15.130, 5.026, 5.638) ( 0.01, 0.04, 0.03)
183: strbnd ( 6.334, 1.549, 3.089) ( 6.333, 1.548, 3.089) ( 0.01, 0.06, 0.02)
183: torsion ( -1.616, 1.448, 1.166) ( -1.616, 1.448, 1.166) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 2.209, -5.015, -0.504) ( 2.209, -5.015, -0.504) ( 0.00, 0.00, 0.00)
183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 12 ( 0.018, -0.028, -0.133) ( 0.022, -0.023, -0.128) ( 0.01, 0.01, 0.07)
181: vdw ( 1.983, 0.759, 0.074) ( 1.983, 0.759, 0.074) ( 0.00, 0.00, 0.00)
181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 18 ( -0.972, -1.131, 0.537) ( -0.966, -1.126, 0.543) ( 0.57, 0.45, 0.31)
181: bond ( 8.970, -7.168, -3.472) ( 8.974, -7.164, -3.467) ( 0.05, 0.06, 0.13)
181: angle ( -7.660, 2.779, 4.648) ( -7.658, 2.781, 4.650) ( 0.02, 0.07, 0.04)
181: strbnd ( -0.534, -1.586, 1.106) ( -0.535, -1.587, 1.106) ( 0.03, 0.05, 0.04)
181: torsion ( -0.534, -0.161, -0.695) ( -0.534, -0.161, -0.695) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -1.214, 5.005, -1.050) ( -1.214, 5.005, -1.050) ( 0.01, 0.00, 0.00)
181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 19 ( -0.892, -1.390, -0.413) ( -0.887, -1.384, -0.407) ( 0.44, 0.43, 0.23)
181: bond (-14.431, 0.239, -5.354) (-14.427, 0.243, -5.350) ( 0.03, 0.11, 0.08)
181: angle ( 5.190, -0.465, 6.381) ( 5.192, -0.463, 6.382) ( 0.04, 0.09, 0.03)
181: strbnd ( 2.347, -0.745, 1.442) ( 2.346, -0.746, 1.441) ( 0.04, 0.03, 0.03)
181: torsion ( 0.871, -0.786, -1.907) ( 0.871, -0.786, -1.907) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 5.131, 0.367, -0.974) ( 5.131, 0.367, -0.974) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 20 ( -1.255, 0.127, -0.110) ( -1.249, 0.133, -0.106) ( 0.48, 0.08, 0.05)
181: bond ( 4.252, -7.565, 15.329) ( 4.256, -7.560, 15.333) ( 0.11, 0.06, 0.03)
181: angle ( 1.408, 3.130, -7.552) ( 1.409, 3.132, -7.550) ( 0.13, 0.06, 0.03)
181: strbnd ( 0.392, 0.525, -4.232) ( 0.392, 0.524, -4.233) ( 0.02, 0.03, 0.02)
181: torsion ( -2.747, 1.008, 0.725) ( -2.747, 1.008, 0.725) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -4.560, 3.029, -4.380) ( -4.560, 3.029, -4.380) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 21 ( 0.264, 0.125, -0.017) ( 0.269, 0.129, -0.012) ( 0.13, 0.06, 0.01)
181: bond ( 20.008, -3.510, -2.218) ( 20.012, -3.507, -2.215) ( 0.02, 0.09, 0.15)
181: angle (-15.231, -7.030, 0.649) (-15.229, -7.028, 0.651) ( 0.01, 0.03, 0.15)
181: strbnd ( -8.351, 11.149, 4.002) ( -8.352, 11.148, 4.001) ( 0.01, 0.01, 0.02)
181: torsion ( 1.984, -2.010, -1.712) ( 1.984, -2.010, -1.712) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 1.854, 1.526, -0.737) ( 1.854, 1.526, -0.737) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 22 ( 0.427, 0.342, -0.042) ( 0.433, 0.348, -0.037) ( 0.25, 0.20, 0.02)
181: bond ( 4.959, -8.811, -19.046) ( 4.964, -8.806, -19.042) ( 0.09, 0.05, 0.02)
181: angle ( -3.781, 3.630, 13.839) ( -3.779, 3.632, 13.841) ( 0.05, 0.05, 0.01)
181: strbnd ( 1.990, -1.284, -2.382) ( 1.989, -1.285, -2.383) ( 0.02, 0.04, 0.04)
181: torsion ( -0.424, -0.578, 0.131) ( -0.424, -0.578, 0.131) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -2.317, 7.386, 7.417) ( -2.317, 7.386, 7.417) ( 0.01, 0.00, 0.00)
181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 23 ( 0.262, 0.237, 0.013) ( 0.267, 0.243, 0.019) ( 0.12, 0.14, 0.01)
181: bond ( -9.101, -14.027, 14.486) ( -9.097, -14.023, 14.490) ( 0.04, 0.03, 0.03)
179: angle ( 10.251, 5.425, -14.704) ( 10.253, 5.427, -14.702) ( 0.02, 0.04, 0.01)
179: strbnd ( 4.541, -0.227, 0.888) ( 4.540, -0.227, 0.888) ( 0.02, 0.01, 0.06)
179: torsion ( -1.610, 3.720, 3.452) ( -1.610, 3.720, 3.452) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -3.819, 5.346, -4.109) ( -3.819, 5.346, -4.109) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 24 ( 0.357, 0.362, 0.364) ( 0.362, 0.367, 0.370) ( 0.18, 0.17, 0.22)
179: bond ( 21.264, -13.824, -2.826) ( 21.268, -13.820, -2.821) ( 0.02, 0.03, 0.16)
179: angle (-16.268, 12.918, 11.920) (-16.266, 12.920, 11.922) ( 0.01, 0.02, 0.01)
179: strbnd ( -2.042, -2.702, 2.306) ( -2.043, -2.703, 2.305) ( 0.04, 0.04, 0.01)
179: torsion ( 0.242, -0.309, -3.665) ( 0.242, -0.309, -3.665) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -2.840, 4.280, -7.371) ( -2.839, 4.280, -7.371) ( 0.01, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 25 ( 0.298, 0.643, 0.076) ( 0.302, 0.648, 0.081) ( 0.13, 0.32, 0.04)
179: bond (-17.007, -1.605, 19.177) (-17.004, -1.602, 19.181) ( 0.02, 0.21, 0.02)
179: angle ( 20.289, -11.578, -20.050) ( 20.291, -11.576, -20.048) ( 0.01, 0.02, 0.01)
179: strbnd ( 0.219, 4.268, -0.478) ( 0.218, 4.267, -0.478) ( 0.02, 0.02, 0.02)
179: torsion ( -1.834, 2.984, 4.550) ( -1.834, 2.984, 4.550) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -1.369, 6.574, -3.124) ( -1.369, 6.574, -3.124) ( 0.01, 0.00, 0.00)
179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 26 ( 1.237, -0.464, 0.129) ( 1.240, -0.447, 0.209) ( 0.28, 0.80, 1.04)
179: bond ( 15.847, -1.098, -7.962) ( 15.850, -1.095, -7.959) ( 0.02, 0.29, 0.04)
179: angle (-11.285, -1.723, 11.202) (-11.283, -1.722, 11.203) ( 0.02, 0.12, 0.02)
179: strbnd ( -2.536, 2.403, 1.664) ( -2.537, 2.402, 1.663) ( 0.03, 0.03, 0.04)
179: torsion ( 1.195, -2.901, -3.945) ( 1.195, -2.901, -3.945) ( 0.00, 0.00, 0.01)
179: oop ( 0.005, -0.076, -0.452) ( 0.004, -0.063, -0.376) ( 0.00, 0.10, 3.40)
179: vdw ( -1.368, 2.242, -0.525) ( -1.367, 2.242, -0.525) ( 0.01, 0.00, 0.00)
179: electro ( -0.621, 0.690, 0.148) ( -0.621, 0.690, 0.148) ( 0.00, 0.00, 0.00)
179: 27 ( 0.236, 0.612, 0.037) ( 0.242, 0.618, 0.042) ( 0.14, 0.35, 0.02)
179: bond ( 5.055, -10.233, -17.302) ( 5.059, -10.229, -17.298) ( 0.09, 0.04, 0.02)
179: angle ( -3.183, 7.842, 10.800) ( -3.181, 7.843, 10.802) ( 0.06, 0.02, 0.02)
179: strbnd ( 1.203, 0.907, -0.607) ( 1.203, 0.907, -0.608) ( 0.04, 0.05, 0.06)
179: torsion ( -0.959, -0.405, -0.114) ( -0.959, -0.405, -0.114) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -1.881, 2.501, 7.260) ( -1.880, 2.501, 7.260) ( 0.01, 0.00, 0.00)
179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 28 ( 0.896, -0.479, -0.925) ( 0.900, -0.477, -0.920) ( 0.38, 0.08, 0.45)
179: bond ( 7.820, 3.623, -3.208) ( 7.824, 3.624, -3.204) ( 0.05, 0.03, 0.12)
179: angle ( -2.167, 1.247, 4.426) ( -2.166, 1.247, 4.428) ( 0.01, 0.03, 0.03)
179: strbnd ( 0.310, 0.219, 0.140) ( 0.310, 0.219, 0.140) ( 0.00, 0.00, 0.01)
179: torsion ( 0.871, -2.454, -0.635) ( 0.871, -2.454, -0.635) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -3.614, -2.920, -1.379) ( -3.614, -2.920, -1.379) ( 0.00, 0.00, 0.00)
183: bond (-12.958, 14.537, 15.529) (-12.956, 14.540, 15.533) ( 0.02, 0.02, 0.03)
183: angle ( 5.486, -21.711, -16.528) ( 5.488, -21.709, -16.526) ( 0.04, 0.01, 0.01)
183: strbnd ( 4.156, 8.341, -1.058) ( 4.155, 8.340, -1.059) ( 0.02, 0.01, 0.04)
183: torsion ( 0.521, -0.105, -0.116) ( 0.521, -0.105, -0.116) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 2.814, -1.090, 2.040) ( 2.814, -1.090, 2.040) ( 0.00, 0.01, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 13 ( -0.345, -0.098, -0.425) ( -0.340, -0.093, -0.420) ( 0.16, 0.05, 0.21)
183: bond ( 19.196, -25.927, -5.472) ( 19.199, -25.923, -5.468) ( 0.02, 0.01, 0.07)
183: angle (-20.973, 31.110, 6.384) (-20.971, 31.112, 6.386) ( 0.01, 0.01, 0.03)
183: strbnd ( -1.801, -4.659, 1.967) ( -1.802, -4.660, 1.966) ( 0.04, 0.02, 0.03)
183: torsion ( 2.190, -1.303, -1.287) ( 2.190, -1.303, -1.287) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 1.043, 0.681, -2.017) ( 1.043, 0.681, -2.017) ( 0.01, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 14 ( -0.307, -0.668, -1.189) ( -0.302, -0.663, -1.183) ( 0.14, 0.32, 0.49)
183: bond (-22.467, 22.959, -11.970) (-22.463, 22.963, -11.965) ( 0.01, 0.02, 0.04)
183: angle ( 20.677, -26.111, 8.252) ( 20.679, -26.109, 8.254) ( 0.01, 0.01, 0.02)
183: strbnd ( 1.372, -1.663, -0.432) ( 1.371, -1.664, -0.432) ( 0.07, 0.05, 0.02)
183: torsion ( -0.738, 1.381, 1.027) ( -0.738, 1.381, 1.027) ( 0.00, 0.00, 0.01)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 0.849, 2.766, 1.934) ( 0.849, 2.766, 1.934) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 15 ( -0.779, -0.703, -0.742) ( -0.774, -0.698, -0.735) ( 0.36, 0.34, 0.45)
183: bond ( 11.046, -27.491, 7.813) ( 11.049, -27.488, 7.817) ( 0.03, 0.01, 0.06)
183: angle (-13.695, 29.364, -9.854) (-13.693, 29.366, -9.852) ( 0.01, 0.01, 0.02)
183: strbnd ( -1.160, 1.909, -1.027) ( -1.161, 1.909, -1.027) ( 0.08, 0.04, 0.03)
183: torsion ( 0.502, -0.879, -1.143) ( 0.502, -0.879, -1.143) ( 0.00, 0.00, 0.01)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 2.527, -3.606, 3.470) ( 2.528, -3.606, 3.470) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 16 ( -1.065, -0.614, 1.036) ( -1.061, -0.609, 1.042) ( 0.45, 0.30, 0.57)
183: bond ( -9.763, 20.766, -9.836) ( -9.759, 20.769, -9.832) ( 0.04, 0.02, 0.05)
183: angle ( 9.857, -21.778, 9.882) ( 9.859, -21.776, 9.884) ( 0.02, 0.01, 0.02)
183: strbnd ( 0.357, 0.332, 0.998) ( 0.356, 0.331, 0.998) ( 0.03, 0.03, 0.03)
183: torsion ( -0.978, 0.700, 0.353) ( -0.978, 0.700, 0.353) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -0.539, -0.634, -0.360) ( -0.539, -0.634, -0.360) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 17 ( -1.087, -1.069, 0.177) ( -1.083, -1.064, 0.183) ( 0.43, 0.46, 0.10)
183: bond ( -1.901, -13.454, 13.464) ( -1.897, -13.450, 13.468) ( 0.18, 0.03, 0.03)
183: angle ( 1.193, 9.826, -16.679) ( 1.195, 9.828, -16.677) ( 0.18, 0.02, 0.01)
183: strbnd ( -3.337, 0.795, 1.409) ( -3.338, 0.794, 1.408) ( 0.03, 0.08, 0.02)
183: torsion ( 0.974, 1.005, 1.909) ( 0.974, 1.005, 1.909) ( 0.00, 0.01, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: angle ( 10.251, 5.425, -14.704) ( 10.253, 5.427, -14.702) ( 0.02, 0.04, 0.01)
181: strbnd ( 4.541, -0.227, 0.888) ( 4.540, -0.227, 0.888) ( 0.02, 0.01, 0.06)
181: torsion ( -1.610, 3.720, 3.452) ( -1.610, 3.720, 3.452) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -3.819, 5.346, -4.109) ( -3.819, 5.346, -4.109) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 24 ( 0.357, 0.362, 0.364) ( 0.362, 0.367, 0.370) ( 0.18, 0.17, 0.22)
181: bond ( 21.264, -13.824, -2.826) ( 21.268, -13.820, -2.821) ( 0.02, 0.03, 0.16)
181: angle (-16.268, 12.918, 11.920) (-16.266, 12.920, 11.922) ( 0.01, 0.02, 0.01)
181: strbnd ( -2.042, -2.702, 2.306) ( -2.043, -2.703, 2.305) ( 0.04, 0.04, 0.01)
181: torsion ( 0.242, -0.309, -3.665) ( 0.242, -0.309, -3.665) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -2.840, 4.280, -7.371) ( -2.839, 4.280, -7.371) ( 0.01, 0.00, 0.00)
181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 25 ( 0.298, 0.643, 0.076) ( 0.302, 0.648, 0.081) ( 0.13, 0.32, 0.04)
181: bond (-17.007, -1.605, 19.177) (-17.004, -1.602, 19.181) ( 0.02, 0.21, 0.02)
181: angle ( 20.289, -11.578, -20.050) ( 20.291, -11.576, -20.048) ( 0.01, 0.02, 0.01)
181: strbnd ( 0.219, 4.268, -0.478) ( 0.218, 4.267, -0.478) ( 0.02, 0.02, 0.02)
181: torsion ( -1.834, 2.984, 4.550) ( -1.834, 2.984, 4.550) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -1.369, 6.574, -3.124) ( -1.369, 6.574, -3.124) ( 0.01, 0.00, 0.00)
181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 26 ( 1.237, -0.464, 0.129) ( 1.240, -0.447, 0.209) ( 0.28, 0.80, 1.04)
181: bond ( 15.847, -1.098, -7.962) ( 15.850, -1.095, -7.959) ( 0.02, 0.29, 0.04)
181: angle (-11.285, -1.723, 11.202) (-11.283, -1.722, 11.203) ( 0.02, 0.12, 0.02)
181: strbnd ( -2.536, 2.403, 1.664) ( -2.537, 2.402, 1.663) ( 0.03, 0.03, 0.04)
181: torsion ( 1.195, -2.901, -3.945) ( 1.195, -2.901, -3.945) ( 0.00, 0.00, 0.01)
181: oop ( 0.005, -0.076, -0.452) ( 0.004, -0.063, -0.376) ( 0.00, 0.10, 3.40)
181: vdw ( -1.368, 2.242, -0.525) ( -1.367, 2.242, -0.525) ( 0.01, 0.00, 0.00)
181: electro ( -0.621, 0.690, 0.148) ( -0.621, 0.690, 0.148) ( 0.00, 0.00, 0.00)
181: 27 ( 0.236, 0.612, 0.037) ( 0.242, 0.618, 0.042) ( 0.14, 0.35, 0.02)
181: bond ( 5.055, -10.233, -17.302) ( 5.059, -10.229, -17.298) ( 0.09, 0.04, 0.02)
181: angle ( -3.183, 7.842, 10.800) ( -3.181, 7.843, 10.802) ( 0.06, 0.02, 0.02)
181: strbnd ( 1.203, 0.907, -0.607) ( 1.203, 0.907, -0.608) ( 0.04, 0.05, 0.06)
181: torsion ( -0.959, -0.405, -0.114) ( -0.959, -0.405, -0.114) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -1.881, 2.501, 7.260) ( -1.880, 2.501, 7.260) ( 0.01, 0.00, 0.00)
181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 28 ( 0.896, -0.479, -0.925) ( 0.900, -0.477, -0.920) ( 0.38, 0.08, 0.45)
181: bond ( 7.820, 3.623, -3.208) ( 7.824, 3.624, -3.204) ( 0.05, 0.03, 0.12)
181: angle ( -2.167, 1.247, 4.426) ( -2.166, 1.247, 4.428) ( 0.01, 0.03, 0.03)
181: strbnd ( 0.310, 0.219, 0.140) ( 0.310, 0.219, 0.140) ( 0.00, 0.00, 0.01)
181: torsion ( 0.871, -2.454, -0.635) ( 0.871, -2.454, -0.635) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -3.614, -2.920, -1.379) ( -3.614, -2.920, -1.379) ( 0.00, 0.00, 0.00)
179: electro ( -2.324, -0.193, -0.270) ( -2.323, -0.193, -0.270) ( 0.00, 0.00, 0.00)
179: 29 ( 0.408, 0.492, 0.031) ( 0.409, 0.493, 0.034) ( 0.03, 0.06, 0.01)
179: bond ( -1.093, 2.730, 5.745) ( -1.093, 2.731, 5.748) ( 0.01, 0.02, 0.04)
179: angle ( -0.447, -1.804, 0.772) ( -0.446, -1.803, 0.772) ( 0.03, 0.03, 0.01)
179: strbnd ( -0.651, -1.825, -2.101) ( -0.651, -1.825, -2.101) ( 0.00, 0.00, 0.00)
179: torsion ( 1.322, -0.173, 0.334) ( 1.322, -0.173, 0.334) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 1.277, 1.563, -4.719) ( 1.277, 1.563, -4.719) ( 0.01, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 30 ( 0.503, 0.033, 0.106) ( 0.504, 0.034, 0.109) ( 0.04, 0.00, 0.03)
179: bond ( 0.388, -0.566, -1.877) ( 0.388, -0.566, -1.874) ( 0.01, 0.02, 0.16)
179: angle ( -1.222, 1.435, -0.686) ( -1.222, 1.436, -0.686) ( 0.05, 0.04, 0.00)
179: strbnd ( -0.562, 0.515, 1.009) ( -0.562, 0.515, 1.009) ( 0.00, 0.00, 0.00)
179: torsion ( -1.037, 0.246, -0.289) ( -1.037, 0.246, -0.289) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 2.936, -1.598, 1.950) ( 2.936, -1.598, 1.950) ( 0.00, 0.01, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 31 ( 0.438, 0.182, 0.134) ( 0.439, 0.183, 0.137) ( 0.04, 0.02, 0.04)
179: bond ( -1.114, 1.979, 6.032) ( -1.114, 1.980, 6.035) ( 0.01, 0.02, 0.05)
179: angle ( -0.690, 1.900, -0.751) ( -0.689, 1.901, -0.751) ( 0.04, 0.03, 0.01)
179: strbnd ( 0.022, -0.078, -2.039) ( 0.022, -0.078, -2.039) ( 0.00, 0.00, 0.00)
179: torsion ( 0.783, 1.067, -0.206) ( 0.783, 1.067, -0.206) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 1.437, -4.688, -2.903) ( 1.437, -4.687, -2.903) ( 0.01, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 32 ( 1.763, 0.235, -0.010) ( 1.764, 0.236, -0.007) ( 0.05, 0.03, 0.00)
179: bond ( -0.495, 1.091, 2.241) ( -0.495, 1.092, 2.244) ( 0.01, 0.06, 0.12)
179: angle ( -0.145, 0.135, -0.098) ( -0.144, 0.135, -0.098) ( 0.01, 0.01, 0.00)
179: strbnd ( -0.003, -0.325, -0.202) ( -0.003, -0.325, -0.202) ( 0.00, 0.00, 0.00)
179: torsion ( 1.861, 0.535, 0.150) ( 1.861, 0.535, 0.150) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 0.545, -1.202, -2.101) ( 0.545, -1.202, -2.101) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 33 ( 0.648, 0.036, -0.155) ( 0.650, 0.037, -0.153) ( 0.11, 0.00, 0.03)
179: bond ( 2.130, -0.511, 2.443) ( 2.132, -0.511, 2.445) ( 0.07, 0.00, 0.08)
179: angle ( 2.580, -0.905, -2.439) ( 2.580, -0.904, -2.439) ( 0.01, 0.05, 0.01)
179: strbnd ( -0.613, 0.221, -1.607) ( -0.613, 0.221, -1.607) ( 0.00, 0.00, 0.00)
179: torsion ( -2.226, 0.124, 1.967) ( -2.226, 0.125, 1.967) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -1.223, 1.107, -0.518) ( -1.223, 1.107, -0.518) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 34 ( 0.623, -0.025, -0.099) ( 0.624, -0.024, -0.096) ( 0.07, 0.00, 0.02)
179: bond ( 1.205, -1.083, -2.206) ( 1.205, -1.082, -2.204) ( 0.05, 0.05, 0.10)
179: angle ( 4.429, -0.679, 2.755) ( 4.430, -0.679, 2.755) ( 0.01, 0.03, 0.01)
179: strbnd ( -0.025, 0.560, 1.229) ( -0.025, 0.560, 1.229) ( 0.00, 0.00, 0.00)
183: vdw ( 1.983, 0.759, 0.074) ( 1.983, 0.759, 0.074) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 18 ( -0.972, -1.131, 0.537) ( -0.966, -1.126, 0.543) ( 0.57, 0.45, 0.31)
183: bond ( 8.970, -7.168, -3.472) ( 8.974, -7.164, -3.467) ( 0.05, 0.06, 0.13)
183: angle ( -7.660, 2.779, 4.648) ( -7.658, 2.781, 4.650) ( 0.02, 0.07, 0.04)
183: strbnd ( -0.534, -1.586, 1.106) ( -0.535, -1.587, 1.106) ( 0.03, 0.05, 0.04)
183: torsion ( -0.534, -0.161, -0.695) ( -0.534, -0.161, -0.695) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -1.214, 5.005, -1.050) ( -1.214, 5.005, -1.050) ( 0.01, 0.00, 0.00)
183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 19 ( -0.892, -1.390, -0.413) ( -0.887, -1.384, -0.407) ( 0.44, 0.43, 0.23)
183: bond (-14.431, 0.239, -5.354) (-14.427, 0.243, -5.350) ( 0.03, 0.11, 0.08)
183: angle ( 5.190, -0.465, 6.381) ( 5.192, -0.463, 6.382) ( 0.04, 0.09, 0.03)
183: strbnd ( 2.347, -0.745, 1.442) ( 2.346, -0.746, 1.441) ( 0.04, 0.03, 0.03)
183: torsion ( 0.871, -0.786, -1.907) ( 0.871, -0.786, -1.907) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 5.131, 0.367, -0.974) ( 5.131, 0.367, -0.974) ( 0.00, 0.00, 0.00)
183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 20 ( -1.255, 0.127, -0.110) ( -1.249, 0.133, -0.106) ( 0.48, 0.08, 0.05)
183: bond ( 4.252, -7.565, 15.329) ( 4.256, -7.560, 15.333) ( 0.11, 0.06, 0.03)
183: angle ( 1.408, 3.130, -7.552) ( 1.409, 3.132, -7.550) ( 0.13, 0.06, 0.03)
183: strbnd ( 0.392, 0.525, -4.232) ( 0.392, 0.524, -4.233) ( 0.02, 0.03, 0.02)
183: torsion ( -2.747, 1.008, 0.725) ( -2.747, 1.008, 0.725) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -4.560, 3.029, -4.380) ( -4.560, 3.029, -4.380) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 21 ( 0.264, 0.125, -0.017) ( 0.269, 0.129, -0.012) ( 0.13, 0.06, 0.01)
183: bond ( 20.008, -3.510, -2.218) ( 20.012, -3.507, -2.215) ( 0.02, 0.09, 0.15)
183: angle (-15.231, -7.030, 0.649) (-15.229, -7.028, 0.651) ( 0.01, 0.03, 0.15)
183: strbnd ( -8.351, 11.149, 4.002) ( -8.352, 11.148, 4.001) ( 0.01, 0.01, 0.02)
183: torsion ( 1.984, -2.010, -1.712) ( 1.984, -2.010, -1.712) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 1.854, 1.526, -0.737) ( 1.854, 1.526, -0.737) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 22 ( 0.427, 0.342, -0.042) ( 0.433, 0.348, -0.037) ( 0.25, 0.20, 0.02)
183: bond ( 4.959, -8.811, -19.046) ( 4.964, -8.806, -19.042) ( 0.09, 0.05, 0.02)
183: angle ( -3.781, 3.630, 13.839) ( -3.779, 3.632, 13.841) ( 0.05, 0.05, 0.01)
183: strbnd ( 1.990, -1.284, -2.382) ( 1.989, -1.285, -2.383) ( 0.02, 0.04, 0.04)
183: torsion ( -0.424, -0.578, 0.131) ( -0.424, -0.578, 0.131) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -2.317, 7.386, 7.417) ( -2.317, 7.386, 7.417) ( 0.01, 0.00, 0.00)
183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 23 ( 0.262, 0.237, 0.013) ( 0.267, 0.243, 0.019) ( 0.12, 0.14, 0.01)
183: bond ( -9.101, -14.027, 14.486) ( -9.097, -14.023, 14.490) ( 0.04, 0.03, 0.03)
181: electro ( -2.324, -0.193, -0.270) ( -2.323, -0.193, -0.270) ( 0.00, 0.00, 0.00)
181: 29 ( 0.408, 0.492, 0.031) ( 0.409, 0.493, 0.034) ( 0.03, 0.06, 0.01)
181: bond ( -1.093, 2.730, 5.745) ( -1.093, 2.731, 5.748) ( 0.01, 0.02, 0.04)
181: angle ( -0.447, -1.804, 0.772) ( -0.446, -1.803, 0.772) ( 0.03, 0.03, 0.01)
181: strbnd ( -0.651, -1.825, -2.101) ( -0.651, -1.825, -2.101) ( 0.00, 0.00, 0.00)
181: torsion ( 1.322, -0.173, 0.334) ( 1.322, -0.173, 0.334) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 1.277, 1.563, -4.719) ( 1.277, 1.563, -4.719) ( 0.01, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 30 ( 0.503, 0.033, 0.106) ( 0.504, 0.034, 0.109) ( 0.04, 0.00, 0.03)
181: bond ( 0.388, -0.566, -1.877) ( 0.388, -0.566, -1.874) ( 0.01, 0.02, 0.16)
181: angle ( -1.222, 1.435, -0.686) ( -1.222, 1.436, -0.686) ( 0.05, 0.04, 0.00)
181: strbnd ( -0.562, 0.515, 1.009) ( -0.562, 0.515, 1.009) ( 0.00, 0.00, 0.00)
181: torsion ( -1.037, 0.246, -0.289) ( -1.037, 0.246, -0.289) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 2.936, -1.598, 1.950) ( 2.936, -1.598, 1.950) ( 0.00, 0.01, 0.00)
181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 31 ( 0.438, 0.182, 0.134) ( 0.439, 0.183, 0.137) ( 0.04, 0.02, 0.04)
181: bond ( -1.114, 1.979, 6.032) ( -1.114, 1.980, 6.035) ( 0.01, 0.02, 0.05)
181: angle ( -0.690, 1.900, -0.751) ( -0.689, 1.901, -0.751) ( 0.04, 0.03, 0.01)
181: strbnd ( 0.022, -0.078, -2.039) ( 0.022, -0.078, -2.039) ( 0.00, 0.00, 0.00)
181: torsion ( 0.783, 1.067, -0.206) ( 0.783, 1.067, -0.206) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 1.437, -4.688, -2.903) ( 1.437, -4.687, -2.903) ( 0.01, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 32 ( 1.763, 0.235, -0.010) ( 1.764, 0.236, -0.007) ( 0.05, 0.03, 0.00)
181: bond ( -0.495, 1.091, 2.241) ( -0.495, 1.092, 2.244) ( 0.01, 0.06, 0.12)
181: angle ( -0.145, 0.135, -0.098) ( -0.144, 0.135, -0.098) ( 0.01, 0.01, 0.00)
181: strbnd ( -0.003, -0.325, -0.202) ( -0.003, -0.325, -0.202) ( 0.00, 0.00, 0.00)
181: torsion ( 1.861, 0.535, 0.150) ( 1.861, 0.535, 0.150) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 0.545, -1.202, -2.101) ( 0.545, -1.202, -2.101) ( 0.00, 0.00, 0.00)
181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 33 ( 0.648, 0.036, -0.155) ( 0.650, 0.037, -0.153) ( 0.11, 0.00, 0.03)
181: bond ( 2.130, -0.511, 2.443) ( 2.132, -0.511, 2.445) ( 0.07, 0.00, 0.08)
181: angle ( 2.580, -0.905, -2.439) ( 2.580, -0.904, -2.439) ( 0.01, 0.05, 0.01)
181: strbnd ( -0.613, 0.221, -1.607) ( -0.613, 0.221, -1.607) ( 0.00, 0.00, 0.00)
181: torsion ( -2.226, 0.124, 1.967) ( -2.226, 0.125, 1.967) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -1.223, 1.107, -0.518) ( -1.223, 1.107, -0.518) ( 0.00, 0.00, 0.00)
181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 34 ( 0.623, -0.025, -0.099) ( 0.624, -0.024, -0.096) ( 0.07, 0.00, 0.02)
181: bond ( 1.205, -1.083, -2.206) ( 1.205, -1.082, -2.204) ( 0.05, 0.05, 0.10)
181: angle ( 4.429, -0.679, 2.755) ( 4.430, -0.679, 2.755) ( 0.01, 0.03, 0.01)
181: strbnd ( -0.025, 0.560, 1.229) ( -0.025, 0.560, 1.229) ( 0.00, 0.00, 0.00)
179: torsion ( -1.189, -0.747, -0.284) ( -1.189, -0.747, -0.284) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -3.797, 1.923, -1.593) ( -3.797, 1.923, -1.593) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 35 ( 0.727, 0.236, 0.113) ( 0.728, 0.237, 0.115) ( 0.07, 0.02, 0.03)
179: bond ( -1.135, 1.111, 3.160) ( -1.134, 1.111, 3.163) ( 0.03, 0.03, 0.08)
179: angle ( 2.191, 0.137, 0.737) ( 2.191, 0.138, 0.737) ( 0.03, 0.01, 0.01)
179: strbnd ( 1.028, -1.182, -0.643) ( 1.028, -1.182, -0.643) ( 0.00, 0.00, 0.00)
179: torsion ( 0.059, -1.190, 0.439) ( 0.059, -1.190, 0.439) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -1.416, 1.359, -3.581) ( -1.416, 1.359, -3.581) ( 0.00, 0.00, 0.00)
179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 36 ( 0.488, 0.270, -0.116) ( 0.489, 0.274, -0.116) ( 0.04, 0.09, 0.01)
179: bond ( 0.456, -2.299, 0.220) ( 0.456, -2.296, 0.220) ( 0.01, 0.14, 0.00)
179: angle ( 2.467, 0.624, 1.393) ( 2.468, 0.624, 1.393) ( 0.02, 0.00, 0.04)
179: strbnd ( 0.024, 1.326, 0.945) ( 0.024, 1.326, 0.945) ( 0.00, 0.00, 0.00)
179: torsion ( 0.177, -0.003, -0.400) ( 0.177, -0.003, -0.399) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -2.636, 0.622, -2.274) ( -2.636, 0.622, -2.274) ( 0.00, 0.00, 0.00)
179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 37 ( 0.151, 1.287, 0.431) ( 0.152, 1.288, 0.434) ( 0.02, 0.05, 0.13)
179: bond ( 1.073, -0.388, -2.975) ( 1.074, -0.388, -2.972) ( 0.04, 0.00, 0.10)
179: angle ( -0.794, 2.840, -0.658) ( -0.793, 2.841, -0.658) ( 0.04, 0.02, 0.00)
179: strbnd ( -0.284, 0.981, 1.653) ( -0.284, 0.981, 1.653) ( 0.00, 0.00, 0.00)
179: torsion ( -1.057, -0.640, -0.298) ( -1.057, -0.640, -0.298) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 1.212, -1.506, 2.709) ( 1.212, -1.506, 2.709) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 38 ( 0.339, 0.476, 1.257) ( 0.340, 0.479, 1.258) ( 0.03, 0.15, 0.04)
179: bond ( -0.805, 4.071, 0.318) ( -0.805, 4.074, 0.318) ( 0.01, 0.08, 0.00)
179: angle ( 5.353, 1.181, -1.582) ( 5.354, 1.181, -1.581) ( 0.01, 0.00, 0.03)
179: strbnd ( 0.930, -1.391, -0.658) ( 0.930, -1.391, -0.658) ( 0.00, 0.00, 0.00)
179: torsion ( -1.899, -0.571, 2.506) ( -1.899, -0.571, 2.506) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -3.240, -2.814, 0.673) ( -3.240, -2.814, 0.673) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 39 ( 0.197, 1.934, -0.224) ( 0.197, 1.941, -0.201) ( 0.01, 0.38, 0.52)
179: bond ( -0.322, 6.022, -1.065) ( -0.322, 6.026, -1.065) ( 0.00, 0.06, 0.01)
179: angle ( -3.546, -0.243, -0.303) ( -3.546, -0.243, -0.303) ( 0.02, 0.00, 0.00)
179: strbnd ( 0.529, -2.091, 0.417) ( 0.529, -2.091, 0.417) ( 0.00, 0.00, 0.00)
179: torsion ( 0.017, 0.060, 0.336) ( 0.017, 0.060, 0.337) ( 0.00, 0.00, 0.01)
179: oop ( 0.010, -0.029, -0.170) ( 0.009, -0.026, -0.147) ( 0.00, 0.01, 0.39)
179: vdw ( 2.635, -1.088, 0.220) ( 2.635, -1.088, 0.220) ( 0.00, 0.00, 0.00)
179: electro ( 0.875, -0.697, 0.340) ( 0.875, -0.697, 0.340) ( 0.00, 0.00, 0.00)
183: angle ( 10.251, 5.425, -14.704) ( 10.253, 5.427, -14.702) ( 0.02, 0.04, 0.01)
183: strbnd ( 4.541, -0.227, 0.888) ( 4.540, -0.227, 0.888) ( 0.02, 0.01, 0.06)
183: torsion ( -1.610, 3.720, 3.452) ( -1.610, 3.720, 3.452) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -3.819, 5.346, -4.109) ( -3.819, 5.346, -4.109) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 24 ( 0.357, 0.362, 0.364) ( 0.362, 0.367, 0.370) ( 0.18, 0.17, 0.22)
183: bond ( 21.264, -13.824, -2.826) ( 21.268, -13.820, -2.821) ( 0.02, 0.03, 0.16)
183: angle (-16.268, 12.918, 11.920) (-16.266, 12.920, 11.922) ( 0.01, 0.02, 0.01)
183: strbnd ( -2.042, -2.702, 2.306) ( -2.043, -2.703, 2.305) ( 0.04, 0.04, 0.01)
183: torsion ( 0.242, -0.309, -3.665) ( 0.242, -0.309, -3.665) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -2.840, 4.280, -7.371) ( -2.839, 4.280, -7.371) ( 0.01, 0.00, 0.00)
183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 25 ( 0.298, 0.643, 0.076) ( 0.302, 0.648, 0.081) ( 0.13, 0.32, 0.04)
183: bond (-17.007, -1.605, 19.177) (-17.004, -1.602, 19.181) ( 0.02, 0.21, 0.02)
183: angle ( 20.289, -11.578, -20.050) ( 20.291, -11.576, -20.048) ( 0.01, 0.02, 0.01)
183: strbnd ( 0.219, 4.268, -0.478) ( 0.218, 4.267, -0.478) ( 0.02, 0.02, 0.02)
183: torsion ( -1.834, 2.984, 4.550) ( -1.834, 2.984, 4.550) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -1.369, 6.574, -3.124) ( -1.369, 6.574, -3.124) ( 0.01, 0.00, 0.00)
183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 26 ( 1.702, -0.982, 0.019) ( 1.706, -0.964, 0.099) ( 0.20, 1.69, 0.15)
183: bond ( 15.847, -1.098, -7.962) ( 15.850, -1.095, -7.959) ( 0.02, 0.29, 0.04)
183: angle (-11.285, -1.723, 11.202) (-11.283, -1.722, 11.203) ( 0.02, 0.12, 0.02)
183: strbnd ( -2.536, 2.403, 1.664) ( -2.537, 2.402, 1.663) ( 0.03, 0.03, 0.04)
183: torsion ( 1.195, -2.901, -3.945) ( 1.195, -2.901, -3.945) ( 0.00, 0.00, 0.01)
183: oop ( 0.005, -0.076, -0.452) ( 0.004, -0.063, -0.376) ( 0.00, 0.10, 3.40)
183: vdw ( -1.368, 2.242, -0.525) ( -1.367, 2.242, -0.525) ( 0.01, 0.00, 0.00)
183: electro ( -0.155, 0.173, 0.037) ( -0.155, 0.173, 0.037) ( 0.00, 0.00, 0.00)
183: 27 ( 0.236, 0.612, 0.037) ( 0.242, 0.618, 0.042) ( 0.14, 0.35, 0.02)
183: bond ( 5.055, -10.233, -17.302) ( 5.059, -10.229, -17.298) ( 0.09, 0.04, 0.02)
183: angle ( -3.183, 7.842, 10.800) ( -3.181, 7.843, 10.802) ( 0.06, 0.02, 0.02)
183: strbnd ( 1.203, 0.907, -0.607) ( 1.203, 0.907, -0.608) ( 0.04, 0.05, 0.06)
183: torsion ( -0.959, -0.405, -0.114) ( -0.959, -0.405, -0.114) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -1.881, 2.501, 7.260) ( -1.880, 2.501, 7.260) ( 0.01, 0.00, 0.00)
183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 28 ( 2.639, -0.334, -0.722) ( 2.643, -0.333, -0.718) ( 0.16, 0.06, 0.35)
183: bond ( 7.820, 3.623, -3.208) ( 7.824, 3.624, -3.204) ( 0.05, 0.03, 0.12)
183: angle ( -2.167, 1.247, 4.426) ( -2.166, 1.247, 4.428) ( 0.01, 0.03, 0.03)
183: strbnd ( 0.310, 0.219, 0.140) ( 0.310, 0.219, 0.140) ( 0.00, 0.00, 0.01)
183: torsion ( 0.871, -2.454, -0.635) ( 0.871, -2.454, -0.635) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -3.614, -2.920, -1.379) ( -3.614, -2.920, -1.379) ( 0.00, 0.00, 0.00)
181: torsion ( -1.189, -0.747, -0.284) ( -1.189, -0.747, -0.284) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -3.797, 1.923, -1.593) ( -3.797, 1.923, -1.593) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 35 ( 0.727, 0.236, 0.113) ( 0.728, 0.237, 0.115) ( 0.07, 0.02, 0.03)
181: bond ( -1.135, 1.111, 3.160) ( -1.134, 1.111, 3.163) ( 0.03, 0.03, 0.08)
181: angle ( 2.191, 0.137, 0.737) ( 2.191, 0.138, 0.737) ( 0.03, 0.01, 0.01)
181: strbnd ( 1.028, -1.182, -0.643) ( 1.028, -1.182, -0.643) ( 0.00, 0.00, 0.00)
181: torsion ( 0.059, -1.190, 0.439) ( 0.059, -1.190, 0.439) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -1.416, 1.359, -3.581) ( -1.416, 1.359, -3.581) ( 0.00, 0.00, 0.00)
181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 36 ( 0.488, 0.270, -0.116) ( 0.489, 0.274, -0.116) ( 0.04, 0.09, 0.01)
181: bond ( 0.456, -2.299, 0.220) ( 0.456, -2.296, 0.220) ( 0.01, 0.14, 0.00)
181: angle ( 2.467, 0.624, 1.393) ( 2.468, 0.624, 1.393) ( 0.02, 0.00, 0.04)
181: strbnd ( 0.024, 1.326, 0.945) ( 0.024, 1.326, 0.945) ( 0.00, 0.00, 0.00)
181: torsion ( 0.177, -0.003, -0.400) ( 0.177, -0.003, -0.399) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -2.636, 0.622, -2.274) ( -2.636, 0.622, -2.274) ( 0.00, 0.00, 0.00)
181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 37 ( 0.151, 1.287, 0.431) ( 0.152, 1.288, 0.434) ( 0.02, 0.05, 0.13)
181: bond ( 1.073, -0.388, -2.975) ( 1.074, -0.388, -2.972) ( 0.04, 0.00, 0.10)
181: angle ( -0.794, 2.840, -0.658) ( -0.793, 2.841, -0.658) ( 0.04, 0.02, 0.00)
181: strbnd ( -0.284, 0.981, 1.653) ( -0.284, 0.981, 1.653) ( 0.00, 0.00, 0.00)
181: torsion ( -1.057, -0.640, -0.298) ( -1.057, -0.640, -0.298) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 1.212, -1.506, 2.709) ( 1.212, -1.506, 2.709) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 38 ( 0.339, 0.476, 1.257) ( 0.340, 0.479, 1.258) ( 0.03, 0.15, 0.04)
181: bond ( -0.805, 4.071, 0.318) ( -0.805, 4.074, 0.318) ( 0.01, 0.08, 0.00)
181: angle ( 5.353, 1.181, -1.582) ( 5.354, 1.181, -1.581) ( 0.01, 0.00, 0.03)
181: strbnd ( 0.930, -1.391, -0.658) ( 0.930, -1.391, -0.658) ( 0.00, 0.00, 0.00)
181: torsion ( -1.899, -0.571, 2.506) ( -1.899, -0.571, 2.506) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -3.240, -2.814, 0.673) ( -3.240, -2.814, 0.673) ( 0.00, 0.00, 0.00)
181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 39 ( 0.197, 1.934, -0.224) ( 0.197, 1.941, -0.201) ( 0.01, 0.38, 0.52)
181: bond ( -0.322, 6.022, -1.065) ( -0.322, 6.026, -1.065) ( 0.00, 0.06, 0.01)
181: angle ( -3.546, -0.243, -0.303) ( -3.546, -0.243, -0.303) ( 0.02, 0.00, 0.00)
181: strbnd ( 0.529, -2.091, 0.417) ( 0.529, -2.091, 0.417) ( 0.00, 0.00, 0.00)
181: torsion ( 0.017, 0.060, 0.336) ( 0.017, 0.060, 0.337) ( 0.00, 0.00, 0.01)
181: oop ( 0.010, -0.029, -0.170) ( 0.009, -0.026, -0.147) ( 0.00, 0.01, 0.39)
181: vdw ( 2.635, -1.088, 0.220) ( 2.635, -1.088, 0.220) ( 0.00, 0.00, 0.00)
181: electro ( 0.875, -0.697, 0.340) ( 0.875, -0.697, 0.340) ( 0.00, 0.00, 0.00)
179: 40 ( 0.840, -0.019, -0.312) ( 0.841, -0.018, -0.309) ( 0.11, 0.00, 0.07)
179: bond ( -1.264, 0.699, -1.919) ( -1.263, 0.699, -1.917) ( 0.07, 0.02, 0.11)
179: angle ( 0.476, 0.291, -0.208) ( 0.477, 0.292, -0.208) ( 0.02, 0.02, 0.00)
179: strbnd ( 0.323, 0.150, 1.507) ( 0.323, 0.150, 1.507) ( 0.00, 0.00, 0.00)
179: torsion ( 0.949, 0.716, -0.364) ( 0.949, 0.716, -0.364) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 0.355, -1.875, 0.672) ( 0.355, -1.875, 0.672) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 41 ( 0.302, 0.253, -0.644) ( 0.303, 0.254, -0.641) ( 0.04, 0.02, 0.15)
179: bond ( -1.052, 0.652, 1.694) ( -1.051, 0.653, 1.696) ( 0.08, 0.02, 0.13)
179: angle ( 1.336, 3.153, -0.385) ( 1.337, 3.153, -0.384) ( 0.03, 0.02, 0.01)
179: strbnd ( 0.202, 0.175, -1.360) ( 0.202, 0.175, -1.360) ( 0.00, 0.00, 0.00)
179: torsion ( -0.348, -0.299, -0.101) ( -0.348, -0.299, -0.101) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 0.164, -3.428, -0.491) ( 0.164, -3.428, -0.491) ( 0.00, 0.00, 0.00)
179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 42 ( 0.242, -0.051, 0.087) ( 0.243, -0.051, 0.090) ( 0.02, 0.00, 0.03)
179: bond ( 0.344, 0.091, -1.789) ( 0.344, 0.091, -1.786) ( 0.00, 0.00, 0.18)
179: angle ( -2.274, 1.718, -0.351) ( -2.274, 1.718, -0.351) ( 0.02, 0.03, 0.00)
179: strbnd ( 0.055, 0.966, 0.467) ( 0.055, 0.966, 0.467) ( 0.00, 0.00, 0.00)
179: torsion ( 0.347, 0.529, 0.094) ( 0.347, 0.529, 0.094) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 1.770, -3.355, 1.666) ( 1.770, -3.355, 1.666) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 43 ( 0.647, 0.422, -0.099) ( 0.648, 0.424, -0.099) ( 0.07, 0.12, 0.01)
179: bond ( -0.598, 1.361, 0.419) ( -0.597, 1.363, 0.420) ( 0.03, 0.19, 0.01)
179: angle ( 0.254, 1.061, -3.086) ( 0.255, 1.061, -3.085) ( 0.01, 0.01, 0.02)
179: strbnd ( 0.585, 0.274, -0.771) ( 0.585, 0.274, -0.771) ( 0.00, 0.00, 0.00)
179: torsion ( -0.431, -0.894, 2.291) ( -0.431, -0.894, 2.291) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 0.837, -1.379, 1.046) ( 0.837, -1.379, 1.046) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 44 ( -0.948, 0.980, 0.797) ( -0.947, 0.982, 0.799) ( 0.08, 0.11, 0.21)
179: bond ( -0.079, -0.094, -0.209) ( -0.078, -0.094, -0.207) ( 0.00, 0.00, 0.05)
179: angle ( -1.561, 3.754, -1.115) ( -1.561, 3.755, -1.115) ( 0.03, 0.01, 0.01)
179: strbnd ( -1.025, 0.299, 0.384) ( -1.025, 0.299, 0.384) ( 0.00, 0.00, 0.00)
179: torsion ( 0.309, -1.025, 0.349) ( 0.309, -1.025, 0.349) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 1.408, -1.954, 1.389) ( 1.408, -1.954, 1.389) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 45 ( 0.684, 0.907, 1.369) ( 0.687, 0.908, 1.370) ( 0.16, 0.08, 0.09)
179: bond ( -1.901, 0.820, 1.194) ( -1.899, 0.820, 1.195) ( 0.11, 0.03, 0.07)
179: angle ( -0.217, -0.147, -0.244) ( -0.216, -0.146, -0.243) ( 0.00, 0.01, 0.01)
179: strbnd ( -0.303, -0.559, -1.117) ( -0.303, -0.559, -1.117) ( 0.00, 0.00, 0.00)
179: torsion ( 1.043, 1.144, 0.873) ( 1.043, 1.144, 0.873) ( 0.00, 0.00, 0.00)
183: electro ( -0.581, -0.048, -0.068) ( -0.581, -0.048, -0.068) ( 0.00, 0.00, 0.00)
183: 29 ( 0.408, 0.492, 0.031) ( 0.409, 0.493, 0.034) ( 0.03, 0.06, 0.01)
183: bond ( -1.093, 2.730, 5.745) ( -1.093, 2.731, 5.748) ( 0.01, 0.02, 0.04)
183: angle ( -0.447, -1.804, 0.772) ( -0.446, -1.803, 0.772) ( 0.03, 0.03, 0.01)
183: strbnd ( -0.651, -1.825, -2.101) ( -0.651, -1.825, -2.101) ( 0.00, 0.00, 0.00)
183: torsion ( 1.322, -0.173, 0.334) ( 1.322, -0.173, 0.334) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 1.277, 1.563, -4.719) ( 1.277, 1.563, -4.719) ( 0.01, 0.00, 0.00)
183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 30 ( 0.503, 0.033, 0.106) ( 0.504, 0.034, 0.109) ( 0.04, 0.00, 0.03)
183: bond ( 0.388, -0.566, -1.877) ( 0.388, -0.566, -1.874) ( 0.01, 0.02, 0.16)
183: angle ( -1.222, 1.435, -0.686) ( -1.222, 1.436, -0.686) ( 0.05, 0.04, 0.00)
183: strbnd ( -0.562, 0.515, 1.009) ( -0.562, 0.515, 1.009) ( 0.00, 0.00, 0.00)
183: torsion ( -1.037, 0.246, -0.289) ( -1.037, 0.246, -0.289) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 2.936, -1.598, 1.950) ( 2.936, -1.598, 1.950) ( 0.00, 0.01, 0.00)
183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 31 ( 0.438, 0.182, 0.134) ( 0.439, 0.183, 0.137) ( 0.04, 0.02, 0.04)
183: bond ( -1.114, 1.979, 6.032) ( -1.114, 1.980, 6.035) ( 0.01, 0.02, 0.05)
183: angle ( -0.690, 1.900, -0.751) ( -0.689, 1.901, -0.751) ( 0.04, 0.03, 0.01)
183: strbnd ( 0.022, -0.078, -2.039) ( 0.022, -0.078, -2.039) ( 0.00, 0.00, 0.00)
183: torsion ( 0.783, 1.067, -0.206) ( 0.783, 1.067, -0.206) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 1.437, -4.688, -2.903) ( 1.437, -4.687, -2.903) ( 0.01, 0.00, 0.00)
183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 32 ( 1.763, 0.235, -0.010) ( 1.764, 0.236, -0.007) ( 0.05, 0.03, 0.00)
183: bond ( -0.495, 1.091, 2.241) ( -0.495, 1.092, 2.244) ( 0.01, 0.06, 0.12)
183: angle ( -0.145, 0.135, -0.098) ( -0.144, 0.135, -0.098) ( 0.01, 0.01, 0.00)
183: strbnd ( -0.003, -0.325, -0.202) ( -0.003, -0.325, -0.202) ( 0.00, 0.00, 0.00)
183: torsion ( 1.861, 0.535, 0.150) ( 1.861, 0.535, 0.150) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 0.545, -1.202, -2.101) ( 0.545, -1.202, -2.101) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 33 ( 0.648, 0.036, -0.155) ( 0.650, 0.037, -0.153) ( 0.11, 0.00, 0.03)
183: bond ( 2.130, -0.511, 2.443) ( 2.132, -0.511, 2.445) ( 0.07, 0.00, 0.08)
183: angle ( 2.580, -0.905, -2.439) ( 2.580, -0.904, -2.439) ( 0.01, 0.05, 0.01)
183: strbnd ( -0.613, 0.221, -1.607) ( -0.613, 0.221, -1.607) ( 0.00, 0.00, 0.00)
183: torsion ( -2.226, 0.124, 1.967) ( -2.226, 0.125, 1.967) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -1.223, 1.107, -0.518) ( -1.223, 1.107, -0.518) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 34 ( 0.623, -0.025, -0.099) ( 0.624, -0.024, -0.096) ( 0.07, 0.00, 0.02)
183: bond ( 1.205, -1.083, -2.206) ( 1.205, -1.082, -2.204) ( 0.05, 0.05, 0.10)
183: angle ( 4.429, -0.679, 2.755) ( 4.430, -0.679, 2.755) ( 0.01, 0.03, 0.01)
183: strbnd ( -0.025, 0.560, 1.229) ( -0.025, 0.560, 1.229) ( 0.00, 0.00, 0.00)
181: 40 ( 0.840, -0.019, -0.312) ( 0.841, -0.018, -0.309) ( 0.11, 0.00, 0.07)
181: bond ( -1.264, 0.699, -1.919) ( -1.263, 0.699, -1.917) ( 0.07, 0.02, 0.11)
181: angle ( 0.476, 0.291, -0.208) ( 0.477, 0.292, -0.208) ( 0.02, 0.02, 0.00)
181: strbnd ( 0.323, 0.150, 1.507) ( 0.323, 0.150, 1.507) ( 0.00, 0.00, 0.00)
181: torsion ( 0.949, 0.716, -0.364) ( 0.949, 0.716, -0.364) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 0.355, -1.875, 0.672) ( 0.355, -1.875, 0.672) ( 0.00, 0.00, 0.00)
181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 41 ( 0.302, 0.253, -0.644) ( 0.303, 0.254, -0.641) ( 0.04, 0.02, 0.15)
181: bond ( -1.052, 0.652, 1.694) ( -1.051, 0.653, 1.696) ( 0.08, 0.02, 0.13)
181: angle ( 1.336, 3.153, -0.385) ( 1.337, 3.153, -0.384) ( 0.03, 0.02, 0.01)
181: strbnd ( 0.202, 0.175, -1.360) ( 0.202, 0.175, -1.360) ( 0.00, 0.00, 0.00)
181: torsion ( -0.348, -0.299, -0.101) ( -0.348, -0.299, -0.101) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 0.164, -3.428, -0.491) ( 0.164, -3.428, -0.491) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 42 ( 0.242, -0.051, 0.087) ( 0.243, -0.051, 0.090) ( 0.02, 0.00, 0.03)
181: bond ( 0.344, 0.091, -1.789) ( 0.344, 0.091, -1.786) ( 0.00, 0.00, 0.18)
181: angle ( -2.274, 1.718, -0.351) ( -2.274, 1.718, -0.351) ( 0.02, 0.03, 0.00)
181: strbnd ( 0.055, 0.966, 0.467) ( 0.055, 0.966, 0.467) ( 0.00, 0.00, 0.00)
181: torsion ( 0.347, 0.529, 0.094) ( 0.347, 0.529, 0.094) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 1.770, -3.355, 1.666) ( 1.770, -3.355, 1.666) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 43 ( 0.647, 0.422, -0.099) ( 0.648, 0.424, -0.099) ( 0.07, 0.12, 0.01)
181: bond ( -0.598, 1.361, 0.419) ( -0.597, 1.363, 0.420) ( 0.03, 0.19, 0.01)
181: angle ( 0.254, 1.061, -3.086) ( 0.255, 1.061, -3.085) ( 0.01, 0.01, 0.02)
181: strbnd ( 0.585, 0.274, -0.771) ( 0.585, 0.274, -0.771) ( 0.00, 0.00, 0.00)
181: torsion ( -0.431, -0.894, 2.291) ( -0.431, -0.894, 2.291) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 0.837, -1.379, 1.046) ( 0.837, -1.379, 1.046) ( 0.00, 0.00, 0.00)
181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 44 ( -0.948, 0.980, 0.797) ( -0.947, 0.982, 0.799) ( 0.08, 0.11, 0.21)
181: bond ( -0.079, -0.094, -0.209) ( -0.078, -0.094, -0.207) ( 0.00, 0.00, 0.05)
181: angle ( -1.561, 3.754, -1.115) ( -1.561, 3.755, -1.115) ( 0.03, 0.01, 0.01)
181: strbnd ( -1.025, 0.299, 0.384) ( -1.025, 0.299, 0.384) ( 0.00, 0.00, 0.00)
181: torsion ( 0.309, -1.025, 0.349) ( 0.309, -1.025, 0.349) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 1.408, -1.954, 1.389) ( 1.408, -1.954, 1.389) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 45 ( 0.684, 0.907, 1.369) ( 0.687, 0.908, 1.370) ( 0.16, 0.08, 0.09)
181: bond ( -1.901, 0.820, 1.194) ( -1.899, 0.820, 1.195) ( 0.11, 0.03, 0.07)
181: angle ( -0.217, -0.147, -0.244) ( -0.216, -0.146, -0.243) ( 0.00, 0.01, 0.01)
181: strbnd ( -0.303, -0.559, -1.117) ( -0.303, -0.559, -1.117) ( 0.00, 0.00, 0.00)
181: torsion ( 1.043, 1.144, 0.873) ( 1.043, 1.144, 0.873) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 2.062, -0.352, 0.663) ( 2.062, -0.352, 0.663) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 46 ( 0.367, -0.348, 0.007) ( 0.368, -0.346, 0.010) ( 0.03, 0.04, 0.00)
179: bond ( -0.743, 1.942, 5.648) ( -0.743, 1.943, 5.651) ( 0.01, 0.02, 0.05)
179: angle ( -0.834, 2.429, -0.945) ( -0.833, 2.430, -0.945) ( 0.05, 0.03, 0.01)
179: strbnd ( -0.401, -0.284, -2.968) ( -0.401, -0.284, -2.968) ( 0.00, 0.00, 0.00)
179: torsion ( -0.439, -1.217, 0.361) ( -0.439, -1.217, 0.361) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 2.784, -3.218, -2.089) ( 2.784, -3.218, -2.089) ( 0.00, 0.01, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 47 ( 0.015, -0.265, 0.203) ( 0.016, -0.264, 0.204) ( 0.00, 0.04, 0.03)
179: bond ( 0.405, -0.387, -0.424) ( 0.406, -0.386, -0.423) ( 0.05, 0.04, 0.05)
179: angle ( -2.172, -2.780, 0.450) ( -2.171, -2.779, 0.451) ( 0.02, 0.01, 0.02)
179: strbnd ( -0.734, 0.044, 1.793) ( -0.734, 0.044, 1.793) ( 0.00, 0.00, 0.00)
179: torsion ( -0.276, -0.075, -0.196) ( -0.276, -0.075, -0.196) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 2.791, 2.933, -1.421) ( 2.791, 2.933, -1.421) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 48 ( -0.723, -0.153, -2.370) ( -0.721, -0.151, -2.369) ( 0.12, 0.03, 0.05)
179: bond ( -0.977, 1.037, 0.786) ( -0.976, 1.038, 0.787) ( 0.12, 0.13, 0.06)
179: angle ( -0.242, 0.074, -0.397) ( -0.241, 0.074, -0.397) ( 0.01, 0.00, 0.01)
179: strbnd ( 0.015, -0.149, -2.101) ( 0.015, -0.149, -2.101) ( 0.00, 0.00, 0.00)
179: torsion ( -0.303, 0.391, -0.890) ( -0.303, 0.391, -0.890) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 0.783, -1.505, 0.233) ( 0.783, -1.505, 0.233) ( 0.00, 0.00, 0.00)
179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 49 ( 0.608, -1.419, -1.523) ( 0.609, -1.418, -1.520) ( 0.04, 0.06, 0.21)
179: bond ( -0.234, 0.800, -3.501) ( -0.234, 0.800, -3.498) ( 0.00, 0.01, 0.09)
179: angle ( -0.364, -2.283, -0.498) ( -0.363, -2.283, -0.498) ( 0.02, 0.02, 0.00)
179: strbnd ( -1.308, 0.802, 1.925) ( -1.308, 0.802, 1.925) ( 0.00, 0.00, 0.00)
179: torsion ( 1.209, -1.267, -0.371) ( 1.209, -1.267, -0.371) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 1.305, 0.529, 0.922) ( 1.305, 0.529, 0.922) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 50 ( -1.926, -0.688, -1.325) ( -1.925, -0.687, -1.323) ( 0.05, 0.11, 0.15)
179: bond ( 1.132, -1.684, -2.127) ( 1.132, -1.683, -2.125) ( 0.04, 0.07, 0.08)
179: angle ( -0.386, 0.713, -0.771) ( -0.386, 0.714, -0.771) ( 0.02, 0.03, 0.02)
179: strbnd ( -0.234, -0.477, 1.916) ( -0.234, -0.478, 1.916) ( 0.00, 0.00, 0.00)
179: torsion ( -0.839, 0.814, -1.092) ( -0.839, 0.814, -1.092) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -1.600, -0.054, 0.749) ( -1.600, -0.054, 0.749) ( 0.00, 0.00, 0.00)
179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 51 ( 0.141, -0.997, -1.237) ( 0.142, -0.996, -1.234) ( 0.01, 0.10, 0.23)
179: bond ( -0.459, 0.602, -1.366) ( -0.459, 0.603, -1.364) ( 0.01, 0.03, 0.19)
183: torsion ( -1.189, -0.747, -0.284) ( -1.189, -0.747, -0.284) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -3.797, 1.923, -1.593) ( -3.797, 1.923, -1.593) ( 0.00, 0.00, 0.00)
183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 35 ( 0.727, 0.236, 0.113) ( 0.728, 0.237, 0.115) ( 0.07, 0.02, 0.03)
183: bond ( -1.135, 1.111, 3.160) ( -1.134, 1.111, 3.163) ( 0.03, 0.03, 0.08)
183: angle ( 2.191, 0.137, 0.737) ( 2.191, 0.138, 0.737) ( 0.03, 0.01, 0.01)
183: strbnd ( 1.028, -1.182, -0.643) ( 1.028, -1.182, -0.643) ( 0.00, 0.00, 0.00)
183: torsion ( 0.059, -1.190, 0.439) ( 0.059, -1.190, 0.439) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -1.416, 1.359, -3.581) ( -1.416, 1.359, -3.581) ( 0.00, 0.00, 0.00)
183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 36 ( 0.488, 0.270, -0.116) ( 0.489, 0.274, -0.116) ( 0.04, 0.09, 0.01)
183: bond ( 0.456, -2.299, 0.220) ( 0.456, -2.296, 0.220) ( 0.01, 0.14, 0.00)
183: angle ( 2.467, 0.624, 1.393) ( 2.468, 0.624, 1.393) ( 0.02, 0.00, 0.04)
183: strbnd ( 0.024, 1.326, 0.945) ( 0.024, 1.326, 0.945) ( 0.00, 0.00, 0.00)
183: torsion ( 0.177, -0.003, -0.400) ( 0.177, -0.003, -0.399) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -2.636, 0.622, -2.274) ( -2.636, 0.622, -2.274) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 37 ( 0.151, 1.287, 0.431) ( 0.152, 1.288, 0.434) ( 0.02, 0.05, 0.13)
183: bond ( 1.073, -0.388, -2.975) ( 1.074, -0.388, -2.972) ( 0.04, 0.00, 0.10)
183: angle ( -0.794, 2.840, -0.658) ( -0.793, 2.841, -0.658) ( 0.04, 0.02, 0.00)
183: strbnd ( -0.284, 0.981, 1.653) ( -0.284, 0.981, 1.653) ( 0.00, 0.00, 0.00)
183: torsion ( -1.057, -0.640, -0.298) ( -1.057, -0.640, -0.298) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 1.212, -1.506, 2.709) ( 1.212, -1.506, 2.709) ( 0.00, 0.00, 0.00)
183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 38 ( 0.339, 0.476, 1.257) ( 0.340, 0.479, 1.258) ( 0.03, 0.15, 0.04)
183: bond ( -0.805, 4.071, 0.318) ( -0.805, 4.074, 0.318) ( 0.01, 0.08, 0.00)
183: angle ( 5.353, 1.181, -1.582) ( 5.354, 1.181, -1.581) ( 0.01, 0.00, 0.03)
183: strbnd ( 0.930, -1.391, -0.658) ( 0.930, -1.391, -0.658) ( 0.00, 0.00, 0.00)
183: torsion ( -1.899, -0.571, 2.506) ( -1.899, -0.571, 2.506) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -3.240, -2.814, 0.673) ( -3.240, -2.814, 0.673) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 39 ( -0.459, 2.457, -0.480) ( -0.460, 2.464, -0.456) ( 0.02, 0.30, 1.11)
183: bond ( -0.322, 6.022, -1.065) ( -0.322, 6.026, -1.065) ( 0.00, 0.06, 0.01)
183: angle ( -3.546, -0.243, -0.303) ( -3.546, -0.243, -0.303) ( 0.02, 0.00, 0.00)
183: strbnd ( 0.529, -2.091, 0.417) ( 0.529, -2.091, 0.417) ( 0.00, 0.00, 0.00)
183: torsion ( 0.017, 0.060, 0.336) ( 0.017, 0.060, 0.337) ( 0.00, 0.00, 0.01)
183: oop ( 0.010, -0.029, -0.170) ( 0.009, -0.026, -0.147) ( 0.00, 0.01, 0.39)
183: vdw ( 2.635, -1.088, 0.220) ( 2.635, -1.088, 0.220) ( 0.00, 0.00, 0.00)
183: electro ( 0.219, -0.174, 0.085) ( 0.219, -0.174, 0.085) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 2.062, -0.352, 0.663) ( 2.062, -0.352, 0.663) ( 0.00, 0.00, 0.00)
181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 46 ( 0.367, -0.348, 0.007) ( 0.368, -0.346, 0.010) ( 0.03, 0.04, 0.00)
181: bond ( -0.743, 1.942, 5.648) ( -0.743, 1.943, 5.651) ( 0.01, 0.02, 0.05)
181: angle ( -0.834, 2.429, -0.945) ( -0.833, 2.430, -0.945) ( 0.05, 0.03, 0.01)
181: strbnd ( -0.401, -0.284, -2.968) ( -0.401, -0.284, -2.968) ( 0.00, 0.00, 0.00)
181: torsion ( -0.439, -1.217, 0.361) ( -0.439, -1.217, 0.361) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 2.784, -3.218, -2.089) ( 2.784, -3.218, -2.089) ( 0.00, 0.01, 0.00)
181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 47 ( 0.015, -0.265, 0.203) ( 0.016, -0.264, 0.204) ( 0.00, 0.04, 0.03)
181: bond ( 0.405, -0.387, -0.424) ( 0.406, -0.386, -0.423) ( 0.05, 0.04, 0.05)
181: angle ( -2.172, -2.780, 0.450) ( -2.171, -2.779, 0.451) ( 0.02, 0.01, 0.02)
181: strbnd ( -0.734, 0.044, 1.793) ( -0.734, 0.044, 1.793) ( 0.00, 0.00, 0.00)
181: torsion ( -0.276, -0.075, -0.196) ( -0.276, -0.075, -0.196) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 2.791, 2.933, -1.421) ( 2.791, 2.933, -1.421) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 48 ( -0.723, -0.153, -2.370) ( -0.721, -0.151, -2.369) ( 0.12, 0.03, 0.05)
181: bond ( -0.977, 1.037, 0.786) ( -0.976, 1.038, 0.787) ( 0.12, 0.13, 0.06)
181: angle ( -0.242, 0.074, -0.397) ( -0.241, 0.074, -0.397) ( 0.01, 0.00, 0.01)
181: strbnd ( 0.015, -0.149, -2.101) ( 0.015, -0.149, -2.101) ( 0.00, 0.00, 0.00)
181: torsion ( -0.303, 0.391, -0.890) ( -0.303, 0.391, -0.890) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 0.783, -1.505, 0.233) ( 0.783, -1.505, 0.233) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 49 ( 0.608, -1.419, -1.523) ( 0.609, -1.418, -1.520) ( 0.04, 0.06, 0.21)
181: bond ( -0.234, 0.800, -3.501) ( -0.234, 0.800, -3.498) ( 0.00, 0.01, 0.09)
181: angle ( -0.364, -2.283, -0.498) ( -0.363, -2.283, -0.498) ( 0.02, 0.02, 0.00)
181: strbnd ( -1.308, 0.802, 1.925) ( -1.308, 0.802, 1.925) ( 0.00, 0.00, 0.00)
181: torsion ( 1.209, -1.267, -0.371) ( 1.209, -1.267, -0.371) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 1.305, 0.529, 0.922) ( 1.305, 0.529, 0.922) ( 0.00, 0.00, 0.00)
181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 50 ( -1.926, -0.688, -1.325) ( -1.925, -0.687, -1.323) ( 0.05, 0.11, 0.15)
181: bond ( 1.132, -1.684, -2.127) ( 1.132, -1.683, -2.125) ( 0.04, 0.07, 0.08)
181: angle ( -0.386, 0.713, -0.771) ( -0.386, 0.714, -0.771) ( 0.02, 0.03, 0.02)
181: strbnd ( -0.234, -0.477, 1.916) ( -0.234, -0.478, 1.916) ( 0.00, 0.00, 0.00)
181: torsion ( -0.839, 0.814, -1.092) ( -0.839, 0.814, -1.092) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -1.600, -0.054, 0.749) ( -1.600, -0.054, 0.749) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 51 ( 0.141, -0.997, -1.237) ( 0.142, -0.996, -1.234) ( 0.01, 0.10, 0.23)
181: bond ( -0.459, 0.602, -1.366) ( -0.459, 0.603, -1.364) ( 0.01, 0.03, 0.19)
179: angle ( -4.840, -2.593, 0.483) ( -4.839, -2.592, 0.483) ( 0.01, 0.02, 0.01)
179: strbnd ( -0.066, -0.914, -1.669) ( -0.066, -0.914, -1.669) ( 0.00, 0.00, 0.00)
179: torsion ( 0.609, -0.569, -0.456) ( 0.609, -0.569, -0.456) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 4.897, 2.477, 1.772) ( 4.897, 2.477, 1.772) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 52 ( -2.339, 0.741, 1.932) ( -2.338, 0.742, 1.935) ( 0.04, 0.05, 0.15)
179: bond ( -0.579, 0.431, -1.609) ( -0.579, 0.431, -1.606) ( 0.02, 0.01, 0.17)
179: angle ( -0.609, 2.084, 0.779) ( -0.609, 2.085, 0.779) ( 0.03, 0.02, 0.01)
179: strbnd ( 0.098, 0.859, 1.399) ( 0.098, 0.859, 1.399) ( 0.00, 0.00, 0.00)
179: torsion ( -0.384, -0.338, 0.048) ( -0.384, -0.338, 0.048) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -0.864, -2.295, 1.315) ( -0.864, -2.295, 1.315) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 53 ( 0.056, -1.491, 2.539) ( 0.057, -1.489, 2.541) ( 0.01, 0.13, 0.06)
179: bond ( -1.594, 2.825, 2.595) ( -1.593, 2.827, 2.597) ( 0.03, 0.05, 0.05)
179: angle ( -1.514, -2.295, 1.569) ( -1.514, -2.295, 1.569) ( 0.03, 0.01, 0.02)
179: strbnd ( 0.494, -0.602, -2.308) ( 0.494, -0.602, -2.308) ( 0.00, 0.00, 0.00)
179: torsion ( 1.240, -0.042, 0.806) ( 1.240, -0.042, 0.806) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 1.431, -1.377, -0.123) ( 1.431, -1.377, -0.123) ( 0.00, 0.00, 0.00)
179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 54 ( -1.751, -1.353, 0.152) ( -1.750, -1.352, 0.155) ( 0.04, 0.06, 0.05)
179: bond ( -0.353, 0.090, 4.018) ( -0.353, 0.090, 4.021) ( 0.00, 0.00, 0.08)
179: angle ( -0.173, -0.584, -0.002) ( -0.173, -0.583, -0.002) ( 0.01, 0.04, 0.00)
179: strbnd ( 0.100, -0.938, -1.958) ( 0.100, -0.938, -1.958) ( 0.00, 0.00, 0.00)
179: torsion ( -1.477, -0.328, -0.122) ( -1.476, -0.328, -0.122) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 0.153, 0.407, -1.784) ( 0.153, 0.407, -1.784) ( 0.00, 0.00, 0.00)
179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 55 ( -0.691, -0.566, -0.526) ( -0.688, -0.566, -0.525) ( 0.22, 0.04, 0.04)
179: bond ( -0.658, -0.057, -0.193) ( -0.655, -0.057, -0.193) ( 0.21, 0.00, 0.01)
179: angle ( 0.205, -4.548, 0.655) ( 0.205, -4.547, 0.655) ( 0.00, 0.01, 0.03)
179: strbnd ( -0.169, -0.573, -0.356) ( -0.169, -0.573, -0.356) ( 0.00, 0.00, 0.00)
179: torsion ( 0.064, 0.110, -0.250) ( 0.064, 0.110, -0.250) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -0.132, 4.501, -0.381) ( -0.132, 4.502, -0.381) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 56 ( -1.939, -2.205, 0.809) ( -1.938, -2.204, 0.812) ( 0.03, 0.03, 0.27)
179: bond ( -0.033, -0.223, -1.036) ( -0.033, -0.223, -1.033) ( 0.00, 0.00, 0.31)
179: angle ( 0.267, -3.200, 0.682) ( 0.267, -3.200, 0.682) ( 0.01, 0.02, 0.00)
179: strbnd ( 0.445, -0.392, 0.323) ( 0.445, -0.392, 0.323) ( 0.00, 0.00, 0.00)
179: torsion ( -0.267, -0.189, 0.049) ( -0.267, -0.189, 0.049) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -2.350, 1.799, 0.791) ( -2.350, 1.799, 0.791) ( 0.00, 0.00, 0.00)
183: 40 ( 0.840, -0.019, -0.312) ( 0.841, -0.018, -0.309) ( 0.11, 0.00, 0.07)
183: bond ( -1.264, 0.699, -1.919) ( -1.263, 0.699, -1.917) ( 0.07, 0.02, 0.11)
183: angle ( 0.476, 0.291, -0.208) ( 0.477, 0.292, -0.208) ( 0.02, 0.02, 0.00)
183: strbnd ( 0.323, 0.150, 1.507) ( 0.323, 0.150, 1.507) ( 0.00, 0.00, 0.00)
183: torsion ( 0.949, 0.716, -0.364) ( 0.949, 0.716, -0.364) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 0.355, -1.875, 0.672) ( 0.355, -1.875, 0.672) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 41 ( 0.302, 0.253, -0.644) ( 0.303, 0.254, -0.641) ( 0.04, 0.02, 0.15)
183: bond ( -1.052, 0.652, 1.694) ( -1.051, 0.653, 1.696) ( 0.08, 0.02, 0.13)
183: angle ( 1.336, 3.153, -0.385) ( 1.337, 3.153, -0.384) ( 0.03, 0.02, 0.01)
183: strbnd ( 0.202, 0.175, -1.360) ( 0.202, 0.175, -1.360) ( 0.00, 0.00, 0.00)
183: torsion ( -0.348, -0.299, -0.101) ( -0.348, -0.299, -0.101) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 0.164, -3.428, -0.491) ( 0.164, -3.428, -0.491) ( 0.00, 0.00, 0.00)
183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 42 ( 0.242, -0.051, 0.087) ( 0.243, -0.051, 0.090) ( 0.02, 0.00, 0.03)
183: bond ( 0.344, 0.091, -1.789) ( 0.344, 0.091, -1.786) ( 0.00, 0.00, 0.18)
183: angle ( -2.274, 1.718, -0.351) ( -2.274, 1.718, -0.351) ( 0.02, 0.03, 0.00)
183: strbnd ( 0.055, 0.966, 0.467) ( 0.055, 0.966, 0.467) ( 0.00, 0.00, 0.00)
183: torsion ( 0.347, 0.529, 0.094) ( 0.347, 0.529, 0.094) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 1.770, -3.355, 1.666) ( 1.770, -3.355, 1.666) ( 0.00, 0.00, 0.00)
183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 43 ( 0.647, 0.422, -0.099) ( 0.648, 0.424, -0.099) ( 0.07, 0.12, 0.01)
183: bond ( -0.598, 1.361, 0.419) ( -0.597, 1.363, 0.420) ( 0.03, 0.19, 0.01)
183: angle ( 0.254, 1.061, -3.086) ( 0.255, 1.061, -3.085) ( 0.01, 0.01, 0.02)
183: strbnd ( 0.585, 0.274, -0.771) ( 0.585, 0.274, -0.771) ( 0.00, 0.00, 0.00)
183: torsion ( -0.431, -0.894, 2.291) ( -0.431, -0.894, 2.291) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 0.837, -1.379, 1.046) ( 0.837, -1.379, 1.046) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 44 ( -0.948, 0.980, 0.797) ( -0.947, 0.982, 0.799) ( 0.08, 0.11, 0.21)
183: bond ( -0.079, -0.094, -0.209) ( -0.078, -0.094, -0.207) ( 0.00, 0.00, 0.05)
183: angle ( -1.561, 3.754, -1.115) ( -1.561, 3.755, -1.115) ( 0.03, 0.01, 0.01)
183: strbnd ( -1.025, 0.299, 0.384) ( -1.025, 0.299, 0.384) ( 0.00, 0.00, 0.00)
183: torsion ( 0.309, -1.025, 0.349) ( 0.309, -1.025, 0.349) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 1.408, -1.954, 1.389) ( 1.408, -1.954, 1.389) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 45 ( 0.684, 0.907, 1.369) ( 0.687, 0.908, 1.370) ( 0.16, 0.08, 0.09)
183: bond ( -1.901, 0.820, 1.194) ( -1.899, 0.820, 1.195) ( 0.11, 0.03, 0.07)
183: angle ( -0.217, -0.147, -0.244) ( -0.216, -0.146, -0.243) ( 0.00, 0.01, 0.01)
183: strbnd ( -0.303, -0.559, -1.117) ( -0.303, -0.559, -1.117) ( 0.00, 0.00, 0.00)
183: torsion ( 1.043, 1.144, 0.873) ( 1.043, 1.144, 0.873) ( 0.00, 0.00, 0.00)
181: angle ( -4.840, -2.593, 0.483) ( -4.839, -2.592, 0.483) ( 0.01, 0.02, 0.01)
181: strbnd ( -0.066, -0.914, -1.669) ( -0.066, -0.914, -1.669) ( 0.00, 0.00, 0.00)
181: torsion ( 0.609, -0.569, -0.456) ( 0.609, -0.569, -0.456) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 4.897, 2.477, 1.772) ( 4.897, 2.477, 1.772) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 52 ( -2.339, 0.741, 1.932) ( -2.338, 0.742, 1.935) ( 0.04, 0.05, 0.15)
181: bond ( -0.579, 0.431, -1.609) ( -0.579, 0.431, -1.606) ( 0.02, 0.01, 0.17)
181: angle ( -0.609, 2.084, 0.779) ( -0.609, 2.085, 0.779) ( 0.03, 0.02, 0.01)
181: strbnd ( 0.098, 0.859, 1.399) ( 0.098, 0.859, 1.399) ( 0.00, 0.00, 0.00)
181: torsion ( -0.384, -0.338, 0.048) ( -0.384, -0.338, 0.048) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -0.864, -2.295, 1.315) ( -0.864, -2.295, 1.315) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 53 ( 0.056, -1.491, 2.539) ( 0.057, -1.489, 2.541) ( 0.01, 0.13, 0.06)
181: bond ( -1.594, 2.825, 2.595) ( -1.593, 2.827, 2.597) ( 0.03, 0.05, 0.05)
181: angle ( -1.514, -2.295, 1.569) ( -1.514, -2.295, 1.569) ( 0.03, 0.01, 0.02)
181: strbnd ( 0.494, -0.602, -2.308) ( 0.494, -0.602, -2.308) ( 0.00, 0.00, 0.00)
181: torsion ( 1.240, -0.042, 0.806) ( 1.240, -0.042, 0.806) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 1.431, -1.377, -0.123) ( 1.431, -1.377, -0.123) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 54 ( -1.751, -1.353, 0.152) ( -1.750, -1.352, 0.155) ( 0.04, 0.06, 0.05)
181: bond ( -0.353, 0.090, 4.018) ( -0.353, 0.090, 4.021) ( 0.00, 0.00, 0.08)
181: angle ( -0.173, -0.584, -0.002) ( -0.173, -0.583, -0.002) ( 0.01, 0.04, 0.00)
181: strbnd ( 0.100, -0.938, -1.958) ( 0.100, -0.938, -1.958) ( 0.00, 0.00, 0.00)
181: torsion ( -1.477, -0.328, -0.122) ( -1.476, -0.328, -0.122) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 0.153, 0.407, -1.784) ( 0.153, 0.407, -1.784) ( 0.00, 0.00, 0.00)
181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 55 ( -0.691, -0.566, -0.526) ( -0.688, -0.566, -0.525) ( 0.22, 0.04, 0.04)
181: bond ( -0.658, -0.057, -0.193) ( -0.655, -0.057, -0.193) ( 0.21, 0.00, 0.01)
181: angle ( 0.205, -4.548, 0.655) ( 0.205, -4.547, 0.655) ( 0.00, 0.01, 0.03)
181: strbnd ( -0.169, -0.573, -0.356) ( -0.169, -0.573, -0.356) ( 0.00, 0.00, 0.00)
181: torsion ( 0.064, 0.110, -0.250) ( 0.064, 0.110, -0.250) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -0.132, 4.501, -0.381) ( -0.132, 4.502, -0.381) ( 0.00, 0.00, 0.00)
181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 56 ( -1.939, -2.205, 0.809) ( -1.938, -2.204, 0.812) ( 0.03, 0.03, 0.27)
181: bond ( -0.033, -0.223, -1.036) ( -0.033, -0.223, -1.033) ( 0.00, 0.00, 0.31)
181: angle ( 0.267, -3.200, 0.682) ( 0.267, -3.200, 0.682) ( 0.01, 0.02, 0.00)
181: strbnd ( 0.445, -0.392, 0.323) ( 0.445, -0.392, 0.323) ( 0.00, 0.00, 0.00)
181: torsion ( -0.267, -0.189, 0.049) ( -0.267, -0.189, 0.049) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -2.350, 1.799, 0.791) ( -2.350, 1.799, 0.791) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 57 ( -0.222, -0.711, 1.702) ( -0.221, -0.708, 1.703) ( 0.02, 0.16, 0.07)
179: bond ( -1.423, -3.015, 1.849) ( -1.423, -3.013, 1.849) ( 0.03, 0.07, 0.04)
179: angle ( 1.191, -0.586, -0.038) ( 1.192, -0.586, -0.038) ( 0.04, 0.01, 0.00)
179: strbnd ( 0.927, 0.636, -0.840) ( 0.927, 0.636, -0.840) ( 0.00, 0.00, 0.00)
179: torsion ( 0.670, 0.208, 0.854) ( 0.670, 0.208, 0.854) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -1.587, 2.046, -0.123) ( -1.587, 2.046, -0.123) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 58 ( -1.065, -1.279, -1.213) ( -1.063, -1.277, -1.212) ( 0.14, 0.19, 0.05)
179: bond ( -0.341, 0.461, 0.108) ( -0.340, 0.463, 0.108) ( 0.04, 0.10, 0.00)
179: angle ( -2.386, -1.529, -0.965) ( -2.386, -1.529, -0.964) ( 0.01, 0.01, 0.04)
179: strbnd ( -0.455, -0.647, -0.480) ( -0.455, -0.647, -0.480) ( 0.00, 0.00, 0.00)
179: torsion ( 0.014, 0.020, -0.041) ( 0.014, 0.020, -0.041) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 2.104, 0.416, 0.164) ( 2.104, 0.416, 0.164) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 59 ( -1.070, -1.140, -0.343) ( -1.069, -1.138, -0.342) ( 0.10, 0.20, 0.03)
179: bond ( -1.369, -2.487, 1.248) ( -1.368, -2.484, 1.248) ( 0.05, 0.09, 0.04)
179: angle ( -1.624, 0.072, -1.636) ( -1.623, 0.072, -1.636) ( 0.03, 0.00, 0.03)
179: strbnd ( -0.372, 0.804, -0.765) ( -0.372, 0.804, -0.765) ( 0.00, 0.00, 0.00)
179: torsion ( -0.290, 0.448, 0.574) ( -0.290, 0.448, 0.574) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 2.584, 0.022, 0.237) ( 2.584, 0.022, 0.237) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 60 ( -0.358, -1.910, -0.423) ( -0.357, -1.909, -0.420) ( 0.02, 0.03, 0.14)
179: bond ( 0.061, -0.358, -2.470) ( 0.061, -0.358, -2.467) ( 0.00, 0.00, 0.13)
179: angle ( -2.334, -1.222, 0.119) ( -2.334, -1.222, 0.119) ( 0.02, 0.04, 0.00)
179: strbnd ( -0.879, 0.068, 0.565) ( -0.879, 0.068, 0.565) ( 0.00, 0.00, 0.00)
179: torsion ( 0.016, -0.218, 0.032) ( 0.016, -0.218, 0.032) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 2.778, -0.179, 1.331) ( 2.778, -0.179, 1.331) ( 0.00, 0.00, 0.00)
179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 61 ( -1.170, -0.189, 0.037) ( -1.168, -0.188, 0.038) ( 0.25, 0.01, 0.00)
179: bond ( -0.428, -0.103, -0.175) ( -0.426, -0.103, -0.175) ( 0.12, 0.00, 0.01)
179: angle ( -0.331, -3.245, 2.709) ( -0.331, -3.244, 2.710) ( 0.00, 0.01, 0.02)
179: strbnd ( -0.890, -0.655, 0.505) ( -0.890, -0.655, 0.505) ( 0.00, 0.00, 0.00)
179: torsion ( -0.146, 0.349, 0.151) ( -0.146, 0.349, 0.152) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 0.626, 3.464, -3.153) ( 0.626, 3.464, -3.153) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 62 ( -1.757, 0.318, 0.260) ( -1.756, 0.322, 0.261) ( 0.03, 0.11, 0.02)
179: bond ( 0.021, 0.242, -0.008) ( 0.021, 0.246, -0.008) ( 0.00, 0.08, 0.00)
179: angle ( 2.576, -0.098, 3.676) ( 2.576, -0.098, 3.677) ( 0.02, 0.00, 0.01)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 2.062, -0.352, 0.663) ( 2.062, -0.352, 0.663) ( 0.00, 0.00, 0.00)
183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 46 ( 0.367, -0.348, 0.007) ( 0.368, -0.346, 0.010) ( 0.03, 0.04, 0.00)
183: bond ( -0.743, 1.942, 5.648) ( -0.743, 1.943, 5.651) ( 0.01, 0.02, 0.05)
183: angle ( -0.834, 2.429, -0.945) ( -0.833, 2.430, -0.945) ( 0.05, 0.03, 0.01)
183: strbnd ( -0.401, -0.284, -2.968) ( -0.401, -0.284, -2.968) ( 0.00, 0.00, 0.00)
183: torsion ( -0.439, -1.217, 0.361) ( -0.439, -1.217, 0.361) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 2.784, -3.218, -2.089) ( 2.784, -3.218, -2.089) ( 0.00, 0.01, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 47 ( 0.015, -0.265, 0.203) ( 0.016, -0.264, 0.204) ( 0.00, 0.04, 0.03)
183: bond ( 0.405, -0.387, -0.424) ( 0.406, -0.386, -0.423) ( 0.05, 0.04, 0.05)
183: angle ( -2.172, -2.780, 0.450) ( -2.171, -2.779, 0.451) ( 0.02, 0.01, 0.02)
183: strbnd ( -0.734, 0.044, 1.793) ( -0.734, 0.044, 1.793) ( 0.00, 0.00, 0.00)
183: torsion ( -0.276, -0.075, -0.196) ( -0.276, -0.075, -0.196) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 2.791, 2.933, -1.421) ( 2.791, 2.933, -1.421) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 48 ( -0.723, -0.153, -2.370) ( -0.721, -0.151, -2.369) ( 0.12, 0.03, 0.05)
183: bond ( -0.977, 1.037, 0.786) ( -0.976, 1.038, 0.787) ( 0.12, 0.13, 0.06)
183: angle ( -0.242, 0.074, -0.397) ( -0.241, 0.074, -0.397) ( 0.01, 0.00, 0.01)
183: strbnd ( 0.015, -0.149, -2.101) ( 0.015, -0.149, -2.101) ( 0.00, 0.00, 0.00)
183: torsion ( -0.303, 0.391, -0.890) ( -0.303, 0.391, -0.890) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 0.783, -1.505, 0.233) ( 0.783, -1.505, 0.233) ( 0.00, 0.00, 0.00)
183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 49 ( 0.608, -1.419, -1.523) ( 0.609, -1.418, -1.520) ( 0.04, 0.06, 0.21)
183: bond ( -0.234, 0.800, -3.501) ( -0.234, 0.800, -3.498) ( 0.00, 0.01, 0.09)
183: angle ( -0.364, -2.283, -0.498) ( -0.363, -2.283, -0.498) ( 0.02, 0.02, 0.00)
183: strbnd ( -1.308, 0.802, 1.925) ( -1.308, 0.802, 1.925) ( 0.00, 0.00, 0.00)
183: torsion ( 1.209, -1.267, -0.371) ( 1.209, -1.267, -0.371) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 1.305, 0.529, 0.922) ( 1.305, 0.529, 0.922) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 50 ( -1.926, -0.688, -1.325) ( -1.925, -0.687, -1.323) ( 0.05, 0.11, 0.15)
183: bond ( 1.132, -1.684, -2.127) ( 1.132, -1.683, -2.125) ( 0.04, 0.07, 0.08)
183: angle ( -0.386, 0.713, -0.771) ( -0.386, 0.714, -0.771) ( 0.02, 0.03, 0.02)
183: strbnd ( -0.234, -0.477, 1.916) ( -0.234, -0.478, 1.916) ( 0.00, 0.00, 0.00)
183: torsion ( -0.839, 0.814, -1.092) ( -0.839, 0.814, -1.092) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -1.600, -0.054, 0.749) ( -1.600, -0.054, 0.749) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 51 ( 0.141, -0.997, -1.237) ( 0.142, -0.996, -1.234) ( 0.01, 0.10, 0.23)
183: bond ( -0.459, 0.602, -1.366) ( -0.459, 0.603, -1.364) ( 0.01, 0.03, 0.19)
181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 57 ( -0.222, -0.711, 1.702) ( -0.221, -0.708, 1.703) ( 0.02, 0.16, 0.07)
181: bond ( -1.423, -3.015, 1.849) ( -1.423, -3.013, 1.849) ( 0.03, 0.07, 0.04)
181: angle ( 1.191, -0.586, -0.038) ( 1.192, -0.586, -0.038) ( 0.04, 0.01, 0.00)
181: strbnd ( 0.927, 0.636, -0.840) ( 0.927, 0.636, -0.840) ( 0.00, 0.00, 0.00)
181: torsion ( 0.670, 0.208, 0.854) ( 0.670, 0.208, 0.854) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -1.587, 2.046, -0.123) ( -1.587, 2.046, -0.123) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 58 ( -1.065, -1.279, -1.213) ( -1.063, -1.277, -1.212) ( 0.14, 0.19, 0.05)
181: bond ( -0.341, 0.461, 0.108) ( -0.340, 0.463, 0.108) ( 0.04, 0.10, 0.00)
181: angle ( -2.386, -1.529, -0.965) ( -2.386, -1.529, -0.964) ( 0.01, 0.01, 0.04)
181: strbnd ( -0.455, -0.647, -0.480) ( -0.455, -0.647, -0.480) ( 0.00, 0.00, 0.00)
181: torsion ( 0.014, 0.020, -0.041) ( 0.014, 0.020, -0.041) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 2.104, 0.416, 0.164) ( 2.104, 0.416, 0.164) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 59 ( -1.070, -1.140, -0.343) ( -1.069, -1.138, -0.342) ( 0.10, 0.20, 0.03)
181: bond ( -1.369, -2.487, 1.248) ( -1.368, -2.484, 1.248) ( 0.05, 0.09, 0.04)
181: angle ( -1.624, 0.072, -1.636) ( -1.623, 0.072, -1.636) ( 0.03, 0.00, 0.03)
181: strbnd ( -0.372, 0.804, -0.765) ( -0.372, 0.804, -0.765) ( 0.00, 0.00, 0.00)
181: torsion ( -0.290, 0.448, 0.574) ( -0.290, 0.448, 0.574) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 2.584, 0.022, 0.237) ( 2.584, 0.022, 0.237) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 60 ( -0.358, -1.910, -0.423) ( -0.357, -1.909, -0.420) ( 0.02, 0.03, 0.14)
181: bond ( 0.061, -0.358, -2.470) ( 0.061, -0.358, -2.467) ( 0.00, 0.00, 0.13)
181: angle ( -2.334, -1.222, 0.119) ( -2.334, -1.222, 0.119) ( 0.02, 0.04, 0.00)
181: strbnd ( -0.879, 0.068, 0.565) ( -0.879, 0.068, 0.565) ( 0.00, 0.00, 0.00)
181: torsion ( 0.016, -0.218, 0.032) ( 0.016, -0.218, 0.032) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 2.778, -0.179, 1.331) ( 2.778, -0.179, 1.331) ( 0.00, 0.00, 0.00)
181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 61 ( -1.170, -0.189, 0.037) ( -1.168, -0.188, 0.038) ( 0.25, 0.01, 0.00)
181: bond ( -0.428, -0.103, -0.175) ( -0.426, -0.103, -0.175) ( 0.12, 0.00, 0.01)
181: angle ( -0.331, -3.245, 2.709) ( -0.331, -3.244, 2.710) ( 0.00, 0.01, 0.02)
181: strbnd ( -0.890, -0.655, 0.505) ( -0.890, -0.655, 0.505) ( 0.00, 0.00, 0.00)
181: torsion ( -0.146, 0.349, 0.151) ( -0.146, 0.349, 0.152) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 0.626, 3.464, -3.153) ( 0.626, 3.464, -3.153) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 62 ( -1.757, 0.318, 0.260) ( -1.756, 0.322, 0.261) ( 0.03, 0.11, 0.02)
181: bond ( 0.021, 0.242, -0.008) ( 0.021, 0.246, -0.008) ( 0.00, 0.08, 0.00)
181: angle ( 2.576, -0.098, 3.676) ( 2.576, -0.098, 3.677) ( 0.02, 0.00, 0.01)
179: strbnd ( 0.261, 0.641, 0.904) ( 0.261, 0.642, 0.904) ( 0.00, 0.00, 0.00)
179: torsion ( 1.156, -0.106, -0.183) ( 1.156, -0.106, -0.183) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -5.770, -0.362, -4.129) ( -5.770, -0.362, -4.129) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 63 ( -1.163, 0.855, -0.571) ( -1.161, 0.856, -0.570) ( 0.16, 0.08, 0.09)
179: bond ( -1.786, 1.024, 1.583) ( -1.785, 1.024, 1.584) ( 0.09, 0.05, 0.08)
179: angle ( 0.428, -0.094, 0.542) ( 0.428, -0.094, 0.543) ( 0.01, 0.00, 0.02)
179: strbnd ( 0.673, -0.673, 0.446) ( 0.673, -0.673, 0.446) ( 0.00, 0.00, 0.00)
179: torsion ( -0.227, -0.276, -0.077) ( -0.227, -0.276, -0.077) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -0.250, 0.874, -3.065) ( -0.250, 0.874, -3.065) ( 0.00, 0.00, 0.00)
179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 64 ( 0.790, -0.989, 0.790) ( 0.793, -0.989, 0.791) ( 0.25, 0.06, 0.06)
179: bond ( 0.666, 0.107, -0.162) ( 0.670, 0.108, -0.162) ( 0.21, 0.00, 0.00)
179: angle ( -0.821, -2.989, -5.388) ( -0.821, -2.989, -5.387) ( 0.00, 0.02, 0.01)
179: strbnd ( -1.303, -0.763, -0.758) ( -1.303, -0.763, -0.758) ( 0.00, 0.00, 0.00)
179: torsion ( 0.159, -0.563, 0.283) ( 0.159, -0.563, 0.283) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 2.089, 3.218, 6.815) ( 2.089, 3.218, 6.815) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 65 ( 1.612, 1.583, -0.244) ( 1.613, 1.584, -0.242) ( 0.09, 0.07, 0.05)
179: bond ( -0.305, 0.226, -0.426) ( -0.304, 0.227, -0.424) ( 0.03, 0.01, 0.08)
179: angle ( 3.626, -2.262, -3.808) ( 3.626, -2.262, -3.808) ( 0.01, 0.02, 0.01)
179: strbnd ( 0.994, -1.017, -0.192) ( 0.994, -1.017, -0.192) ( 0.00, 0.00, 0.00)
179: torsion ( 0.256, 0.264, -0.043) ( 0.256, 0.264, -0.043) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -2.959, 4.372, 4.225) ( -2.958, 4.372, 4.225) ( 0.00, 0.00, 0.00)
179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 66 ( -1.078, 0.552, -0.760) ( -1.078, 0.556, -0.759) ( 0.06, 0.19, 0.05)
179: bond ( 0.016, 0.113, 0.003) ( 0.016, 0.116, 0.003) ( 0.00, 0.04, 0.00)
179: angle ( 2.563, -0.264, -3.412) ( 2.563, -0.264, -3.411) ( 0.02, 0.00, 0.02)
179: strbnd ( 0.510, 0.950, -1.109) ( 0.510, 0.950, -1.109) ( 0.00, 0.00, 0.00)
179: torsion ( -0.450, 0.067, -0.151) ( -0.450, 0.067, -0.151) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -3.718, -0.314, 3.909) ( -3.717, -0.314, 3.909) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 67 ( 0.335, 0.250, 0.082) ( 0.336, 0.253, 0.082) ( 0.02, 0.08, 0.00)
179: bond ( 0.214, -2.095, 0.090) ( 0.214, -2.092, 0.090) ( 0.00, 0.16, 0.00)
179: angle ( 1.574, 0.246, 1.978) ( 1.575, 0.246, 1.979) ( 0.04, 0.00, 0.03)
179: strbnd ( -0.777, 1.004, 0.844) ( -0.777, 1.004, 0.844) ( 0.00, 0.00, 0.00)
179: torsion ( 0.181, -0.026, -1.050) ( 0.181, -0.026, -1.050) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -0.857, 1.121, -1.781) ( -0.857, 1.121, -1.781) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: angle ( -4.840, -2.593, 0.483) ( -4.839, -2.592, 0.483) ( 0.01, 0.02, 0.01)
183: strbnd ( -0.066, -0.914, -1.669) ( -0.066, -0.914, -1.669) ( 0.00, 0.00, 0.00)
183: torsion ( 0.609, -0.569, -0.456) ( 0.609, -0.569, -0.456) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 4.897, 2.477, 1.772) ( 4.897, 2.477, 1.772) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 52 ( -2.339, 0.741, 1.932) ( -2.338, 0.742, 1.935) ( 0.04, 0.05, 0.15)
183: bond ( -0.579, 0.431, -1.609) ( -0.579, 0.431, -1.606) ( 0.02, 0.01, 0.17)
183: angle ( -0.609, 2.084, 0.779) ( -0.609, 2.085, 0.779) ( 0.03, 0.02, 0.01)
183: strbnd ( 0.098, 0.859, 1.399) ( 0.098, 0.859, 1.399) ( 0.00, 0.00, 0.00)
183: torsion ( -0.384, -0.338, 0.048) ( -0.384, -0.338, 0.048) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -0.864, -2.295, 1.315) ( -0.864, -2.295, 1.315) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 53 ( 0.056, -1.491, 2.539) ( 0.057, -1.489, 2.541) ( 0.01, 0.13, 0.06)
183: bond ( -1.594, 2.825, 2.595) ( -1.593, 2.827, 2.597) ( 0.03, 0.05, 0.05)
183: angle ( -1.514, -2.295, 1.569) ( -1.514, -2.295, 1.569) ( 0.03, 0.01, 0.02)
183: strbnd ( 0.494, -0.602, -2.308) ( 0.494, -0.602, -2.308) ( 0.00, 0.00, 0.00)
183: torsion ( 1.240, -0.042, 0.806) ( 1.240, -0.042, 0.806) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 1.431, -1.377, -0.123) ( 1.431, -1.377, -0.123) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 54 ( -1.751, -1.353, 0.152) ( -1.750, -1.352, 0.155) ( 0.04, 0.06, 0.05)
183: bond ( -0.353, 0.090, 4.018) ( -0.353, 0.090, 4.021) ( 0.00, 0.00, 0.08)
183: angle ( -0.173, -0.584, -0.002) ( -0.173, -0.583, -0.002) ( 0.01, 0.04, 0.00)
183: strbnd ( 0.100, -0.938, -1.958) ( 0.100, -0.938, -1.958) ( 0.00, 0.00, 0.00)
183: torsion ( -1.477, -0.328, -0.122) ( -1.476, -0.328, -0.122) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 0.153, 0.407, -1.784) ( 0.153, 0.407, -1.784) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 55 ( -0.691, -0.566, -0.526) ( -0.688, -0.566, -0.525) ( 0.22, 0.04, 0.04)
183: bond ( -0.658, -0.057, -0.193) ( -0.655, -0.057, -0.193) ( 0.21, 0.00, 0.01)
183: angle ( 0.205, -4.548, 0.655) ( 0.205, -4.547, 0.655) ( 0.00, 0.01, 0.03)
183: strbnd ( -0.169, -0.573, -0.356) ( -0.169, -0.573, -0.356) ( 0.00, 0.00, 0.00)
183: torsion ( 0.064, 0.110, -0.250) ( 0.064, 0.110, -0.250) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -0.132, 4.501, -0.381) ( -0.132, 4.502, -0.381) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 56 ( -1.939, -2.205, 0.809) ( -1.938, -2.204, 0.812) ( 0.03, 0.03, 0.27)
183: bond ( -0.033, -0.223, -1.036) ( -0.033, -0.223, -1.033) ( 0.00, 0.00, 0.31)
183: angle ( 0.267, -3.200, 0.682) ( 0.267, -3.200, 0.682) ( 0.01, 0.02, 0.00)
183: strbnd ( 0.445, -0.392, 0.323) ( 0.445, -0.392, 0.323) ( 0.00, 0.00, 0.00)
183: torsion ( -0.267, -0.189, 0.049) ( -0.267, -0.189, 0.049) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -2.350, 1.799, 0.791) ( -2.350, 1.799, 0.791) ( 0.00, 0.00, 0.00)
181: strbnd ( 0.261, 0.641, 0.904) ( 0.261, 0.642, 0.904) ( 0.00, 0.00, 0.00)
181: torsion ( 1.156, -0.106, -0.183) ( 1.156, -0.106, -0.183) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -5.770, -0.362, -4.129) ( -5.770, -0.362, -4.129) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 63 ( -1.163, 0.855, -0.571) ( -1.161, 0.856, -0.570) ( 0.16, 0.08, 0.09)
181: bond ( -1.786, 1.024, 1.583) ( -1.785, 1.024, 1.584) ( 0.09, 0.05, 0.08)
181: angle ( 0.428, -0.094, 0.542) ( 0.428, -0.094, 0.543) ( 0.01, 0.00, 0.02)
181: strbnd ( 0.673, -0.673, 0.446) ( 0.673, -0.673, 0.446) ( 0.00, 0.00, 0.00)
181: torsion ( -0.227, -0.276, -0.077) ( -0.227, -0.276, -0.077) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -0.250, 0.874, -3.065) ( -0.250, 0.874, -3.065) ( 0.00, 0.00, 0.00)
181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 64 ( 0.790, -0.989, 0.790) ( 0.793, -0.989, 0.791) ( 0.25, 0.06, 0.06)
181: bond ( 0.666, 0.107, -0.162) ( 0.670, 0.108, -0.162) ( 0.21, 0.00, 0.00)
181: angle ( -0.821, -2.989, -5.388) ( -0.821, -2.989, -5.387) ( 0.00, 0.02, 0.01)
181: strbnd ( -1.303, -0.763, -0.758) ( -1.303, -0.763, -0.758) ( 0.00, 0.00, 0.00)
181: torsion ( 0.159, -0.563, 0.283) ( 0.159, -0.563, 0.283) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 2.089, 3.218, 6.815) ( 2.089, 3.218, 6.815) ( 0.00, 0.00, 0.00)
181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 65 ( 1.612, 1.583, -0.244) ( 1.613, 1.584, -0.242) ( 0.09, 0.07, 0.05)
181: bond ( -0.305, 0.226, -0.426) ( -0.304, 0.227, -0.424) ( 0.03, 0.01, 0.08)
181: angle ( 3.626, -2.262, -3.808) ( 3.626, -2.262, -3.808) ( 0.01, 0.02, 0.01)
181: strbnd ( 0.994, -1.017, -0.192) ( 0.994, -1.017, -0.192) ( 0.00, 0.00, 0.00)
181: torsion ( 0.256, 0.264, -0.043) ( 0.256, 0.264, -0.043) ( 0.00, 0.00, 0.00)
181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -2.959, 4.372, 4.225) ( -2.958, 4.372, 4.225) ( 0.00, 0.00, 0.00)
181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 66 ( -1.078, 0.552, -0.760) ( -1.078, 0.556, -0.759) ( 0.06, 0.19, 0.05)
181: bond ( 0.016, 0.113, 0.003) ( 0.016, 0.116, 0.003) ( 0.00, 0.04, 0.00)
181: angle ( 2.563, -0.264, -3.412) ( 2.563, -0.264, -3.411) ( 0.02, 0.00, 0.02)
181: strbnd ( 0.510, 0.950, -1.109) ( 0.510, 0.950, -1.109) ( 0.00, 0.00, 0.00)
181: torsion ( -0.450, 0.067, -0.151) ( -0.450, 0.067, -0.151) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -3.718, -0.314, 3.909) ( -3.717, -0.314, 3.909) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 67 ( 0.335, 0.250, 0.082) ( 0.336, 0.253, 0.082) ( 0.02, 0.08, 0.00)
181: bond ( 0.214, -2.095, 0.090) ( 0.214, -2.092, 0.090) ( 0.00, 0.16, 0.00)
181: angle ( 1.574, 0.246, 1.978) ( 1.575, 0.246, 1.979) ( 0.04, 0.00, 0.03)
181: strbnd ( -0.777, 1.004, 0.844) ( -0.777, 1.004, 0.844) ( 0.00, 0.00, 0.00)
181: torsion ( 0.181, -0.026, -1.050) ( 0.181, -0.026, -1.050) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -0.857, 1.121, -1.781) ( -0.857, 1.121, -1.781) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 68 ( 0.121, 0.190, 0.044) ( 0.122, 0.191, 0.047) ( 0.01, 0.02, 0.01)
179: bond ( -0.946, 0.945, 2.916) ( -0.946, 0.945, 2.919) ( 0.03, 0.03, 0.09)
179: angle ( 2.086, -0.263, 0.761) ( 2.086, -0.263, 0.761) ( 0.03, 0.01, 0.01)
179: strbnd ( 0.013, -1.433, -0.930) ( 0.013, -1.433, -0.930) ( 0.00, 0.00, 0.00)
179: torsion ( 0.192, -1.114, 0.423) ( 0.192, -1.114, 0.423) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -1.224, 2.055, -3.126) ( -1.224, 2.055, -3.126) ( 0.01, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 69 ( 0.670, 0.306, 0.584) ( 0.671, 0.308, 0.587) ( 0.08, 0.04, 0.14)
179: bond ( -0.089, 0.102, 0.156) ( -0.088, 0.103, 0.158) ( 0.01, 0.01, 0.03)
179: angle ( 0.439, -2.980, 2.180) ( 0.440, -2.979, 2.180) ( 0.02, 0.02, 0.01)
179: strbnd ( 0.329, 0.312, 1.723) ( 0.329, 0.312, 1.723) ( 0.00, 0.00, 0.00)
179: torsion ( 0.972, -0.601, 0.932) ( 0.972, -0.601, 0.933) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -0.982, 3.473, -4.407) ( -0.982, 3.473, -4.407) ( 0.01, 0.00, 0.00)
179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 70 ( 0.106, 0.582, 0.566) ( 0.107, 0.583, 0.568) ( 0.02, 0.04, 0.13)
179: bond ( 1.818, -0.560, 2.482) ( 1.819, -0.560, 2.484) ( 0.06, 0.01, 0.08)
179: angle ( -0.401, -1.568, -0.060) ( -0.400, -1.567, -0.060) ( 0.01, 0.04, 0.00)
179: strbnd ( -0.251, -0.339, -2.165) ( -0.251, -0.339, -2.165) ( 0.00, 0.00, 0.00)
179: torsion ( -1.175, 0.745, 1.028) ( -1.175, 0.745, 1.028) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 0.115, 2.304, -0.719) ( 0.115, 2.304, -0.719) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 71 ( 0.738, 0.197, 0.250) ( 0.741, 0.198, 0.251) ( 0.20, 0.02, 0.02)
179: bond ( 1.848, 0.749, -0.682) ( 1.850, 0.749, -0.682) ( 0.14, 0.03, 0.02)
179: angle ( -0.676, -2.968, -5.094) ( -0.676, -2.967, -5.094) ( 0.01, 0.02, 0.01)
179: strbnd ( -1.187, -1.166, -0.503) ( -1.187, -1.166, -0.503) ( 0.00, 0.00, 0.00)
179: torsion ( 0.213, -0.324, 0.223) ( 0.213, -0.324, 0.223) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 0.541, 3.906, 6.307) ( 0.541, 3.906, 6.307) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 72 ( 0.699, 1.329, -0.078) ( 0.701, 1.330, -0.076) ( 0.13, 0.05, 0.02)
179: bond ( -0.821, 0.235, -0.916) ( -0.820, 0.235, -0.914) ( 0.12, 0.00, 0.17)
179: angle ( 3.757, -0.301, -3.447) ( 3.757, -0.301, -3.447) ( 0.01, 0.01, 0.01)
179: strbnd ( 1.187, -0.802, -0.115) ( 1.187, -0.802, -0.115) ( 0.00, 0.00, 0.00)
179: torsion ( -0.090, -0.149, 0.042) ( -0.090, -0.149, 0.042) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -3.334, 2.346, 4.357) ( -3.333, 2.346, 4.357) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 73 ( -0.259, 0.501, -0.385) ( -0.258, 0.505, -0.385) ( 0.01, 0.17, 0.02)
179: bond ( -0.024, 0.218, -0.017) ( -0.024, 0.221, -0.017) ( 0.00, 0.07, 0.00)
179: angle ( 2.747, 0.023, -3.607) ( 2.748, 0.023, -3.606) ( 0.02, 0.00, 0.02)
179: strbnd ( 0.214, 0.580, -1.173) ( 0.214, 0.580, -1.173) ( 0.00, 0.00, 0.00)
179: torsion ( -0.122, -0.015, -0.032) ( -0.122, -0.015, -0.032) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 57 ( -0.222, -0.711, 1.702) ( -0.221, -0.708, 1.703) ( 0.02, 0.16, 0.07)
183: bond ( -1.423, -3.015, 1.849) ( -1.423, -3.013, 1.849) ( 0.03, 0.07, 0.04)
183: angle ( 1.191, -0.586, -0.038) ( 1.192, -0.586, -0.038) ( 0.04, 0.01, 0.00)
183: strbnd ( 0.927, 0.636, -0.840) ( 0.927, 0.636, -0.840) ( 0.00, 0.00, 0.00)
183: torsion ( 0.670, 0.208, 0.854) ( 0.670, 0.208, 0.854) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -1.587, 2.046, -0.123) ( -1.587, 2.046, -0.123) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 58 ( -1.065, -1.279, -1.213) ( -1.063, -1.277, -1.212) ( 0.14, 0.19, 0.05)
183: bond ( -0.341, 0.461, 0.108) ( -0.340, 0.463, 0.108) ( 0.04, 0.10, 0.00)
183: angle ( -2.386, -1.529, -0.965) ( -2.386, -1.529, -0.964) ( 0.01, 0.01, 0.04)
183: strbnd ( -0.455, -0.647, -0.480) ( -0.455, -0.647, -0.480) ( 0.00, 0.00, 0.00)
183: torsion ( 0.014, 0.020, -0.041) ( 0.014, 0.020, -0.041) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 2.104, 0.416, 0.164) ( 2.104, 0.416, 0.164) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 59 ( -1.070, -1.140, -0.343) ( -1.069, -1.138, -0.342) ( 0.10, 0.20, 0.03)
183: bond ( -1.369, -2.487, 1.248) ( -1.368, -2.484, 1.248) ( 0.05, 0.09, 0.04)
183: angle ( -1.624, 0.072, -1.636) ( -1.623, 0.072, -1.636) ( 0.03, 0.00, 0.03)
183: strbnd ( -0.372, 0.804, -0.765) ( -0.372, 0.804, -0.765) ( 0.00, 0.00, 0.00)
183: torsion ( -0.290, 0.448, 0.574) ( -0.290, 0.448, 0.574) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 2.584, 0.022, 0.237) ( 2.584, 0.022, 0.237) ( 0.00, 0.00, 0.00)
183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 60 ( -0.358, -1.910, -0.423) ( -0.357, -1.909, -0.420) ( 0.02, 0.03, 0.14)
183: bond ( 0.061, -0.358, -2.470) ( 0.061, -0.358, -2.467) ( 0.00, 0.00, 0.13)
183: angle ( -2.334, -1.222, 0.119) ( -2.334, -1.222, 0.119) ( 0.02, 0.04, 0.00)
183: strbnd ( -0.879, 0.068, 0.565) ( -0.879, 0.068, 0.565) ( 0.00, 0.00, 0.00)
183: torsion ( 0.016, -0.218, 0.032) ( 0.016, -0.218, 0.032) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 2.778, -0.179, 1.331) ( 2.778, -0.179, 1.331) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 61 ( -1.170, -0.189, 0.037) ( -1.168, -0.188, 0.038) ( 0.25, 0.01, 0.00)
183: bond ( -0.428, -0.103, -0.175) ( -0.426, -0.103, -0.175) ( 0.12, 0.00, 0.01)
183: angle ( -0.331, -3.245, 2.709) ( -0.331, -3.244, 2.710) ( 0.00, 0.01, 0.02)
183: strbnd ( -0.890, -0.655, 0.505) ( -0.890, -0.655, 0.505) ( 0.00, 0.00, 0.00)
183: torsion ( -0.146, 0.349, 0.151) ( -0.146, 0.349, 0.152) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 0.626, 3.464, -3.153) ( 0.626, 3.464, -3.153) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 62 ( -1.757, 0.318, 0.260) ( -1.756, 0.322, 0.261) ( 0.03, 0.11, 0.02)
183: bond ( 0.021, 0.242, -0.008) ( 0.021, 0.246, -0.008) ( 0.00, 0.08, 0.00)
183: angle ( 2.576, -0.098, 3.676) ( 2.576, -0.098, 3.677) ( 0.02, 0.00, 0.01)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -3.075, -0.304, 4.442) ( -3.075, -0.304, 4.443) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 74 ( 0.198, 2.184, -1.550) ( 0.200, 2.185, -1.547) ( 0.04, 0.04, 0.23)
179: bond ( -0.028, -0.019, -0.043) ( -0.027, -0.018, -0.040) ( 0.00, 0.00, 0.01)
179: angle ( 2.217, 0.907, -1.911) ( 2.217, 0.907, -1.911) ( 0.01, 0.00, 0.01)
179: strbnd ( 0.644, 0.343, 0.113) ( 0.644, 0.343, 0.113) ( 0.01, 0.00, 0.00)
179: torsion ( -0.820, 1.602, -0.191) ( -0.820, 1.602, -0.191) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -1.896, -0.668, 0.650) ( -1.896, -0.668, 0.650) ( 0.00, 0.00, 0.00)
179: electro ( 0.081, 0.018, -0.168) ( 0.081, 0.018, -0.168) ( 0.00, 0.00, 0.00)
179: ok 22 # gradients
179: ok 23 # energy
179: ----------------------------------------------------------------------------------------
179:
179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ciprofloxacin.gpr
179:
179:
179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
179: ----------------------------------------------------------------------------------------
181: 68 ( 0.121, 0.190, 0.044) ( 0.122, 0.191, 0.047) ( 0.01, 0.02, 0.01)
181: bond ( -0.946, 0.945, 2.916) ( -0.946, 0.945, 2.919) ( 0.03, 0.03, 0.09)
181: angle ( 2.086, -0.263, 0.761) ( 2.086, -0.263, 0.761) ( 0.03, 0.01, 0.01)
181: strbnd ( 0.013, -1.433, -0.930) ( 0.013, -1.433, -0.930) ( 0.00, 0.00, 0.00)
181: torsion ( 0.192, -1.114, 0.423) ( 0.192, -1.114, 0.423) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -1.224, 2.055, -3.126) ( -1.224, 2.055, -3.126) ( 0.01, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 69 ( 0.670, 0.306, 0.584) ( 0.671, 0.308, 0.587) ( 0.08, 0.04, 0.14)
181: bond ( -0.089, 0.102, 0.156) ( -0.088, 0.103, 0.158) ( 0.01, 0.01, 0.03)
181: angle ( 0.439, -2.980, 2.180) ( 0.440, -2.979, 2.180) ( 0.02, 0.02, 0.01)
181: strbnd ( 0.329, 0.312, 1.723) ( 0.329, 0.312, 1.723) ( 0.00, 0.00, 0.00)
181: torsion ( 0.972, -0.601, 0.932) ( 0.972, -0.601, 0.933) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -0.982, 3.473, -4.407) ( -0.982, 3.473, -4.407) ( 0.01, 0.00, 0.00)
181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 70 ( 0.106, 0.582, 0.566) ( 0.107, 0.583, 0.568) ( 0.02, 0.04, 0.13)
181: bond ( 1.818, -0.560, 2.482) ( 1.819, -0.560, 2.484) ( 0.06, 0.01, 0.08)
181: angle ( -0.401, -1.568, -0.060) ( -0.400, -1.567, -0.060) ( 0.01, 0.04, 0.00)
181: strbnd ( -0.251, -0.339, -2.165) ( -0.251, -0.339, -2.165) ( 0.00, 0.00, 0.00)
181: torsion ( -1.175, 0.745, 1.028) ( -1.175, 0.745, 1.028) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 0.115, 2.304, -0.719) ( 0.115, 2.304, -0.719) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 71 ( 0.738, 0.197, 0.250) ( 0.741, 0.198, 0.251) ( 0.20, 0.02, 0.02)
181: bond ( 1.848, 0.749, -0.682) ( 1.850, 0.749, -0.682) ( 0.14, 0.03, 0.02)
181: angle ( -0.676, -2.968, -5.094) ( -0.676, -2.967, -5.094) ( 0.01, 0.02, 0.01)
181: strbnd ( -1.187, -1.166, -0.503) ( -1.187, -1.166, -0.503) ( 0.00, 0.00, 0.00)
181: torsion ( 0.213, -0.324, 0.223) ( 0.213, -0.324, 0.223) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 0.541, 3.906, 6.307) ( 0.541, 3.906, 6.307) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 72 ( 0.699, 1.329, -0.078) ( 0.701, 1.330, -0.076) ( 0.13, 0.05, 0.02)
181: bond ( -0.821, 0.235, -0.916) ( -0.820, 0.235, -0.914) ( 0.12, 0.00, 0.17)
181: angle ( 3.757, -0.301, -3.447) ( 3.757, -0.301, -3.447) ( 0.01, 0.01, 0.01)
181: strbnd ( 1.187, -0.802, -0.115) ( 1.187, -0.802, -0.115) ( 0.00, 0.00, 0.00)
181: torsion ( -0.090, -0.149, 0.042) ( -0.090, -0.149, 0.042) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -3.334, 2.346, 4.357) ( -3.333, 2.346, 4.357) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 73 ( -0.259, 0.501, -0.385) ( -0.258, 0.505, -0.385) ( 0.01, 0.17, 0.02)
181: bond ( -0.024, 0.218, -0.017) ( -0.024, 0.221, -0.017) ( 0.00, 0.07, 0.00)
181: angle ( 2.747, 0.023, -3.607) ( 2.748, 0.023, -3.606) ( 0.02, 0.00, 0.02)
181: strbnd ( 0.214, 0.580, -1.173) ( 0.214, 0.580, -1.173) ( 0.00, 0.00, 0.00)
181: torsion ( -0.122, -0.015, -0.032) ( -0.122, -0.015, -0.032) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -3.075, -0.304, 4.442) ( -3.075, -0.304, 4.443) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 74 ( 0.198, 2.184, -1.550) ( 0.200, 2.185, -1.547) ( 0.04, 0.04, 0.23)
181: bond ( -0.028, -0.019, -0.043) ( -0.027, -0.018, -0.040) ( 0.00, 0.00, 0.01)
181: angle ( 2.217, 0.907, -1.911) ( 2.217, 0.907, -1.911) ( 0.01, 0.00, 0.01)
181: strbnd ( 0.644, 0.343, 0.113) ( 0.644, 0.343, 0.113) ( 0.01, 0.00, 0.00)
181: torsion ( -0.820, 1.602, -0.191) ( -0.820, 1.602, -0.191) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -1.896, -0.668, 0.650) ( -1.896, -0.668, 0.650) ( 0.00, 0.00, 0.00)
181: electro ( 0.081, 0.018, -0.168) ( 0.081, 0.018, -0.168) ( 0.00, 0.00, 0.00)
181: ok 22 # gradients
181: ok 23 # energy
181: ----------------------------------------------------------------------------------------
181:
181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ciprofloxacin.gpr
181:
181:
181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
181: ----------------------------------------------------------------------------------------
183: strbnd ( 0.261, 0.641, 0.904) ( 0.261, 0.642, 0.904) ( 0.00, 0.00, 0.00)
183: torsion ( 1.156, -0.106, -0.183) ( 1.156, -0.106, -0.183) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -5.770, -0.362, -4.129) ( -5.770, -0.362, -4.129) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 63 ( -1.163, 0.855, -0.571) ( -1.161, 0.856, -0.570) ( 0.16, 0.08, 0.09)
183: bond ( -1.786, 1.024, 1.583) ( -1.785, 1.024, 1.584) ( 0.09, 0.05, 0.08)
183: angle ( 0.428, -0.094, 0.542) ( 0.428, -0.094, 0.543) ( 0.01, 0.00, 0.02)
183: strbnd ( 0.673, -0.673, 0.446) ( 0.673, -0.673, 0.446) ( 0.00, 0.00, 0.00)
183: torsion ( -0.227, -0.276, -0.077) ( -0.227, -0.276, -0.077) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -0.250, 0.874, -3.065) ( -0.250, 0.874, -3.065) ( 0.00, 0.00, 0.00)
183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 64 ( 0.790, -0.989, 0.790) ( 0.793, -0.989, 0.791) ( 0.25, 0.06, 0.06)
183: bond ( 0.666, 0.107, -0.162) ( 0.670, 0.108, -0.162) ( 0.21, 0.00, 0.00)
183: angle ( -0.821, -2.989, -5.388) ( -0.821, -2.989, -5.387) ( 0.00, 0.02, 0.01)
183: strbnd ( -1.303, -0.763, -0.758) ( -1.303, -0.763, -0.758) ( 0.00, 0.00, 0.00)
183: torsion ( 0.159, -0.563, 0.283) ( 0.159, -0.563, 0.283) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 2.089, 3.218, 6.815) ( 2.089, 3.218, 6.815) ( 0.00, 0.00, 0.00)
183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 65 ( 1.612, 1.583, -0.244) ( 1.613, 1.584, -0.242) ( 0.09, 0.07, 0.05)
183: bond ( -0.305, 0.226, -0.426) ( -0.304, 0.227, -0.424) ( 0.03, 0.01, 0.08)
183: angle ( 3.626, -2.262, -3.808) ( 3.626, -2.262, -3.808) ( 0.01, 0.02, 0.01)
183: strbnd ( 0.994, -1.017, -0.192) ( 0.994, -1.017, -0.192) ( 0.00, 0.00, 0.00)
183: torsion ( 0.256, 0.264, -0.043) ( 0.256, 0.264, -0.043) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -2.959, 4.372, 4.225) ( -2.958, 4.372, 4.225) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 66 ( -1.078, 0.552, -0.760) ( -1.078, 0.556, -0.759) ( 0.06, 0.19, 0.05)
183: bond ( 0.016, 0.113, 0.003) ( 0.016, 0.116, 0.003) ( 0.00, 0.04, 0.00)
183: angle ( 2.563, -0.264, -3.412) ( 2.563, -0.264, -3.411) ( 0.02, 0.00, 0.02)
183: strbnd ( 0.510, 0.950, -1.109) ( 0.510, 0.950, -1.109) ( 0.00, 0.00, 0.00)
183: torsion ( -0.450, 0.067, -0.151) ( -0.450, 0.067, -0.151) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -3.718, -0.314, 3.909) ( -3.717, -0.314, 3.909) ( 0.00, 0.00, 0.00)
183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 67 ( 0.335, 0.250, 0.082) ( 0.336, 0.253, 0.082) ( 0.02, 0.08, 0.00)
183: bond ( 0.214, -2.095, 0.090) ( 0.214, -2.092, 0.090) ( 0.00, 0.16, 0.00)
183: angle ( 1.574, 0.246, 1.978) ( 1.575, 0.246, 1.979) ( 0.04, 0.00, 0.03)
183: strbnd ( -0.777, 1.004, 0.844) ( -0.777, 1.004, 0.844) ( 0.00, 0.00, 0.00)
183: torsion ( 0.181, -0.026, -1.050) ( 0.181, -0.026, -1.050) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -0.857, 1.121, -1.781) ( -0.857, 1.121, -1.781) ( 0.00, 0.00, 0.00)
183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 1 ( -0.188, -0.096, -0.051) ( -0.199, -0.052, -0.005) ( 0.20, 0.42, 0.24)
179: bond ( 6.718, 6.276, -0.511) ( 6.723, 6.283, -0.510) ( 0.07, 0.11, 0.05)
179: angle ( 7.350, 2.161, 1.524) ( 7.352, 2.163, 1.524) ( 0.02, 0.08, 0.00)
179: strbnd ( -5.562, -3.003, -0.620) ( -5.562, -3.004, -0.620) ( 0.00, 0.02, 0.00)
179: torsion ( 0.209, -0.213, -0.135) ( 0.209, -0.213, -0.134) ( 0.00, 0.00, 0.01)
179: oop ( 0.102, -0.210, -0.295) ( 0.085, -0.175, -0.250) ( 0.17, 0.74, 1.31)
179: vdw ( -9.274, -5.085, -0.061) ( -9.274, -5.085, -0.061) ( 0.00, 0.00, 0.00)
179: electro ( 0.268, -0.021, 0.047) ( 0.268, -0.021, 0.047) ( 0.00, 0.00, 0.00)
179: 2 ( -0.091, -0.060, -0.056) ( -0.090, -0.044, -0.030) ( 0.01, 0.09, 0.14)
179: bond ( 5.859, -4.939, 3.180) ( 5.864, -4.931, 3.182) ( 0.09, 0.16, 0.04)
179: angle ( -5.582, 0.865, -2.937) ( -5.580, 0.867, -2.937) ( 0.03, 0.13, 0.01)
179: strbnd ( 3.439, -2.665, 1.582) ( 3.438, -2.666, 1.582) ( 0.02, 0.03, 0.00)
179: torsion ( -0.645, 0.747, 3.059) ( -0.645, 0.747, 3.060) ( 0.01, 0.01, 0.04)
179: oop ( 0.034, -0.042, -0.149) ( 0.029, -0.036, -0.126) ( 0.02, 0.03, 0.35)
179: vdw ( -3.802, 4.778, -4.508) ( -3.801, 4.778, -4.508) ( 0.01, 0.00, 0.00)
179: electro ( 0.606, 1.196, -0.282) ( 0.606, 1.196, -0.282) ( 0.00, 0.00, 0.00)
179: 3 ( 0.200, -0.018, -0.182) ( 0.192, -0.006, -0.027) ( 0.16, 0.02, 2.83)
179: bond ( 8.537, 8.504, 0.695) ( 8.543, 8.515, 0.695) ( 0.06, 0.14, 0.00)
179: angle (-28.587, -3.313, -5.216) (-28.584, -3.311, -5.216) ( 0.01, 0.05, 0.00)
179: strbnd ( 13.895, 1.569, 1.674) ( 13.894, 1.567, 1.674) ( 0.01, 0.12, 0.00)
179: torsion ( -0.070, 0.291, -0.883) ( -0.070, 0.291, -0.883) ( 0.00, 0.00, 0.04)
179: oop ( 0.085, -0.003, -0.855) ( 0.070, -0.003, -0.700) ( 0.13, 0.00, 13.23)
179: vdw ( -3.152, -1.167, -0.567) ( -3.152, -1.167, -0.567) ( 0.00, 0.00, 0.00)
179: electro ( 9.492, -5.898, 4.971) ( 9.492, -5.898, 4.971) ( 0.00, 0.00, 0.00)
179: 4 ( 0.068, 0.192, 0.159) ( 0.107, 0.130, -0.008) ( 0.27, 1.19, 2.64)
179: bond ( 5.784, 6.960, -1.839) ( 5.788, 6.969, -1.837) ( 0.07, 0.13, 0.11)
179: angle ( 0.982, -10.064, 4.762) ( 0.983, -10.062, 4.762) ( 0.17, 0.02, 0.00)
179: strbnd ( 2.113, 6.313, -2.390) ( 2.113, 6.312, -2.391) ( 0.01, 0.02, 0.01)
179: torsion ( 0.211, -0.053, -0.431) ( 0.211, -0.052, -0.430) ( 0.00, 0.00, 0.02)
179: oop ( -0.201, 0.426, 1.012) ( -0.167, 0.355, 0.843) ( 0.68, 3.05, 16.69)
179: vdw ( -0.575, -5.329, 2.147) ( -0.575, -5.329, 2.147) ( 0.00, 0.00, 0.00)
179: electro ( -8.246, 1.938, -3.102) ( -8.246, 1.938, -3.102) ( 0.00, 0.00, 0.00)
179: 5 ( -0.011, -0.146, -0.052) ( -0.021, -0.112, 0.008) ( 0.01, 0.49, 0.32)
179: bond ( 0.169, 6.053, -2.652) ( 0.169, 6.060, -2.651) ( 0.00, 0.13, 0.06)
179: angle ( -0.570, -0.029, -0.102) ( -0.569, -0.029, -0.102) ( 0.04, 0.00, 0.00)
179: strbnd ( -0.449, -0.737, 0.244) ( -0.449, -0.737, 0.244) ( 0.00, 0.00, 0.00)
179: torsion ( 0.351, -0.798, -1.802) ( 0.351, -0.798, -1.802) ( 0.00, 0.00, 0.00)
179: oop ( 0.063, -0.144, -0.325) ( 0.052, -0.118, -0.265) ( 0.07, 0.38, 1.92)
179: vdw ( -5.042, -4.784, 2.331) ( -5.041, -4.784, 2.331) ( 0.00, 0.00, 0.00)
179: electro ( 5.466, 0.293, 2.253) ( 5.466, 0.293, 2.253) ( 0.00, 0.00, 0.00)
179: 6 ( 0.048, -0.085, -0.062) ( 0.044, -0.054, 0.004) ( 0.02, 0.27, 0.41)
179: bond ( -0.057, 4.697, -1.723) ( -0.052, 4.701, -1.723) ( 0.03, 0.10, 0.04)
179: angle ( 6.722, 9.815, -3.104) ( 6.724, 9.816, -3.104) ( 0.03, 0.02, 0.00)
179: strbnd ( -8.096, -2.087, -0.459) ( -8.096, -2.087, -0.459) ( 0.00, 0.00, 0.00)
181: 1 ( -0.188, -0.096, -0.051) ( -0.199, -0.052, -0.005) ( 0.20, 0.42, 0.24)
181: bond ( 6.718, 6.276, -0.511) ( 6.723, 6.283, -0.510) ( 0.07, 0.11, 0.05)
181: angle ( 7.350, 2.161, 1.524) ( 7.352, 2.163, 1.524) ( 0.02, 0.08, 0.00)
181: strbnd ( -5.562, -3.003, -0.620) ( -5.562, -3.004, -0.620) ( 0.00, 0.02, 0.00)
181: torsion ( 0.209, -0.213, -0.135) ( 0.209, -0.213, -0.134) ( 0.00, 0.00, 0.01)
181: oop ( 0.102, -0.210, -0.295) ( 0.085, -0.175, -0.250) ( 0.17, 0.74, 1.31)
181: vdw ( -9.274, -5.085, -0.061) ( -9.274, -5.085, -0.061) ( 0.00, 0.00, 0.00)
181: electro ( 0.268, -0.021, 0.047) ( 0.268, -0.021, 0.047) ( 0.00, 0.00, 0.00)
181: 2 ( -0.463, 0.409, 1.503) ( -0.406, 0.355, 1.294) ( 2.62, 2.22, 13.86)
181: bond ( 5.859, -4.939, 3.180) ( 5.864, -4.931, 3.182) ( 0.09, 0.16, 0.04)
181: angle ( -5.582, 0.865, -2.937) ( -5.580, 0.867, -2.937) ( 0.03, 0.13, 0.01)
181: strbnd ( 3.439, -2.665, 1.582) ( 3.438, -2.666, 1.582) ( 0.02, 0.03, 0.00)
181: torsion ( -0.645, 0.747, 3.059) ( -0.645, 0.747, 3.060) ( 0.01, 0.01, 0.04)
181: oop ( -0.337, 0.427, 1.409) ( -0.287, 0.364, 1.198) ( 1.69, 2.70, 14.97)
181: vdw ( -3.802, 4.778, -4.508) ( -3.801, 4.778, -4.508) ( 0.01, 0.00, 0.00)
181: electro ( 0.606, 1.196, -0.282) ( 0.606, 1.196, -0.282) ( 0.00, 0.00, 0.00)
181: 3 ( 0.200, -0.018, -0.182) ( 0.192, -0.006, -0.027) ( 0.16, 0.02, 2.83)
181: bond ( 8.537, 8.504, 0.695) ( 8.543, 8.515, 0.695) ( 0.06, 0.14, 0.00)
181: angle (-28.587, -3.313, -5.216) (-28.584, -3.311, -5.216) ( 0.01, 0.05, 0.00)
181: strbnd ( 13.895, 1.569, 1.674) ( 13.894, 1.567, 1.674) ( 0.01, 0.12, 0.00)
181: torsion ( -0.070, 0.291, -0.883) ( -0.070, 0.291, -0.883) ( 0.00, 0.00, 0.04)
181: oop ( 0.085, -0.003, -0.855) ( 0.070, -0.003, -0.700) ( 0.13, 0.00, 13.23)
181: vdw ( -3.152, -1.167, -0.567) ( -3.152, -1.167, -0.567) ( 0.00, 0.00, 0.00)
181: electro ( 9.492, -5.898, 4.971) ( 9.492, -5.898, 4.971) ( 0.00, 0.00, 0.00)
181: 4 ( 0.068, 0.192, 0.159) ( 0.107, 0.130, -0.008) ( 0.27, 1.19, 2.64)
181: bond ( 5.784, 6.960, -1.839) ( 5.788, 6.969, -1.837) ( 0.07, 0.13, 0.11)
181: angle ( 0.982, -10.064, 4.762) ( 0.983, -10.062, 4.762) ( 0.17, 0.02, 0.00)
181: strbnd ( 2.113, 6.313, -2.390) ( 2.113, 6.312, -2.391) ( 0.01, 0.02, 0.01)
181: torsion ( 0.211, -0.053, -0.431) ( 0.211, -0.052, -0.430) ( 0.00, 0.00, 0.02)
181: oop ( -0.201, 0.426, 1.012) ( -0.167, 0.355, 0.843) ( 0.68, 3.05, 16.69)
181: vdw ( -0.575, -5.329, 2.147) ( -0.575, -5.329, 2.147) ( 0.00, 0.00, 0.00)
181: electro ( -8.246, 1.938, -3.102) ( -8.246, 1.938, -3.102) ( 0.00, 0.00, 0.00)
181: 5 ( -0.011, -0.146, -0.052) ( -0.021, -0.112, 0.008) ( 0.01, 0.49, 0.32)
181: bond ( 0.169, 6.053, -2.652) ( 0.169, 6.060, -2.651) ( 0.00, 0.13, 0.06)
181: angle ( -0.570, -0.029, -0.102) ( -0.569, -0.029, -0.102) ( 0.04, 0.00, 0.00)
181: strbnd ( -0.449, -0.737, 0.244) ( -0.449, -0.737, 0.244) ( 0.00, 0.00, 0.00)
181: torsion ( 0.351, -0.798, -1.802) ( 0.351, -0.798, -1.802) ( 0.00, 0.00, 0.00)
181: oop ( 0.063, -0.144, -0.325) ( 0.052, -0.118, -0.265) ( 0.07, 0.38, 1.92)
181: vdw ( -5.042, -4.784, 2.331) ( -5.041, -4.784, 2.331) ( 0.00, 0.00, 0.00)
181: electro ( 5.466, 0.293, 2.253) ( 5.466, 0.293, 2.253) ( 0.00, 0.00, 0.00)
181: 6 ( 0.048, -0.085, -0.062) ( 0.044, -0.054, 0.004) ( 0.02, 0.27, 0.41)
181: bond ( -0.057, 4.697, -1.723) ( -0.052, 4.701, -1.723) ( 0.03, 0.10, 0.04)
181: angle ( 6.722, 9.815, -3.104) ( 6.724, 9.816, -3.104) ( 0.03, 0.02, 0.00)
181: strbnd ( -8.096, -2.087, -0.459) ( -8.096, -2.087, -0.459) ( 0.00, 0.00, 0.00)
183: 68 ( 0.121, 0.190, 0.044) ( 0.122, 0.191, 0.047) ( 0.01, 0.02, 0.01)
183: bond ( -0.946, 0.945, 2.916) ( -0.946, 0.945, 2.919) ( 0.03, 0.03, 0.09)
183: angle ( 2.086, -0.263, 0.761) ( 2.086, -0.263, 0.761) ( 0.03, 0.01, 0.01)
183: strbnd ( 0.013, -1.433, -0.930) ( 0.013, -1.433, -0.930) ( 0.00, 0.00, 0.00)
183: torsion ( 0.192, -1.114, 0.423) ( 0.192, -1.114, 0.423) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -1.224, 2.055, -3.126) ( -1.224, 2.055, -3.126) ( 0.01, 0.00, 0.00)
183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 69 ( 0.670, 0.306, 0.584) ( 0.671, 0.308, 0.587) ( 0.08, 0.04, 0.14)
183: bond ( -0.089, 0.102, 0.156) ( -0.088, 0.103, 0.158) ( 0.01, 0.01, 0.03)
183: angle ( 0.439, -2.980, 2.180) ( 0.440, -2.979, 2.180) ( 0.02, 0.02, 0.01)
183: strbnd ( 0.329, 0.312, 1.723) ( 0.329, 0.312, 1.723) ( 0.00, 0.00, 0.00)
183: torsion ( 0.972, -0.601, 0.932) ( 0.972, -0.601, 0.933) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -0.982, 3.473, -4.407) ( -0.982, 3.473, -4.407) ( 0.01, 0.00, 0.00)
183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 70 ( 0.106, 0.582, 0.566) ( 0.107, 0.583, 0.568) ( 0.02, 0.04, 0.13)
183: bond ( 1.818, -0.560, 2.482) ( 1.819, -0.560, 2.484) ( 0.06, 0.01, 0.08)
183: angle ( -0.401, -1.568, -0.060) ( -0.400, -1.567, -0.060) ( 0.01, 0.04, 0.00)
183: strbnd ( -0.251, -0.339, -2.165) ( -0.251, -0.339, -2.165) ( 0.00, 0.00, 0.00)
183: torsion ( -1.175, 0.745, 1.028) ( -1.175, 0.745, 1.028) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 0.115, 2.304, -0.719) ( 0.115, 2.304, -0.719) ( 0.00, 0.00, 0.00)
183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 71 ( 0.738, 0.197, 0.250) ( 0.741, 0.198, 0.251) ( 0.20, 0.02, 0.02)
183: bond ( 1.848, 0.749, -0.682) ( 1.850, 0.749, -0.682) ( 0.14, 0.03, 0.02)
183: angle ( -0.676, -2.968, -5.094) ( -0.676, -2.967, -5.094) ( 0.01, 0.02, 0.01)
183: strbnd ( -1.187, -1.166, -0.503) ( -1.187, -1.166, -0.503) ( 0.00, 0.00, 0.00)
183: torsion ( 0.213, -0.324, 0.223) ( 0.213, -0.324, 0.223) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 0.541, 3.906, 6.307) ( 0.541, 3.906, 6.307) ( 0.00, 0.00, 0.00)
183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 72 ( 0.699, 1.329, -0.078) ( 0.701, 1.330, -0.076) ( 0.13, 0.05, 0.02)
183: bond ( -0.821, 0.235, -0.916) ( -0.820, 0.235, -0.914) ( 0.12, 0.00, 0.17)
183: angle ( 3.757, -0.301, -3.447) ( 3.757, -0.301, -3.447) ( 0.01, 0.01, 0.01)
183: strbnd ( 1.187, -0.802, -0.115) ( 1.187, -0.802, -0.115) ( 0.00, 0.00, 0.00)
183: torsion ( -0.090, -0.149, 0.042) ( -0.090, -0.149, 0.042) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -3.334, 2.346, 4.357) ( -3.333, 2.346, 4.357) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 73 ( -0.259, 0.501, -0.385) ( -0.258, 0.505, -0.385) ( 0.01, 0.17, 0.02)
183: bond ( -0.024, 0.218, -0.017) ( -0.024, 0.221, -0.017) ( 0.00, 0.07, 0.00)
183: angle ( 2.747, 0.023, -3.607) ( 2.748, 0.023, -3.606) ( 0.02, 0.00, 0.02)
183: strbnd ( 0.214, 0.580, -1.173) ( 0.214, 0.580, -1.173) ( 0.00, 0.00, 0.00)
183: torsion ( -0.122, -0.015, -0.032) ( -0.122, -0.015, -0.032) ( 0.00, 0.00, 0.00)
179: torsion ( -0.110, 0.259, 0.519) ( -0.110, 0.259, 0.520) ( 0.00, 0.00, 0.06)
179: oop ( 0.071, -0.161, -0.404) ( 0.060, -0.136, -0.340) ( 0.08, 0.40, 2.58)
179: vdw ( 1.049, -12.118, 4.931) ( 1.049, -12.118, 4.931) ( 0.03, 0.00, 0.00)
179: electro ( 0.469, -0.490, 0.178) ( 0.469, -0.490, 0.178) ( 0.00, 0.00, 0.00)
179: 7 ( 0.011, 0.004, -0.004) ( 0.016, 0.016, 0.020) ( 0.01, 0.00, 0.01)
179: bond ( 3.349, -0.633, 0.565) ( 3.354, -0.629, 0.566) ( 0.16, 0.29, 0.05)
179: angle ( -2.010, -5.848, 0.374) ( -2.008, -5.846, 0.374) ( 0.11, 0.04, 0.01)
179: strbnd ( -0.379, -1.736, 0.181) ( -0.380, -1.737, 0.181) ( 0.03, 0.03, 0.00)
179: torsion ( -0.325, 0.273, 1.507) ( -0.325, 0.273, 1.508) ( 0.00, 0.00, 0.09)
179: oop ( 0.017, -0.034, -0.134) ( 0.015, -0.028, -0.112) ( 0.00, 0.02, 0.29)
179: vdw ( -0.926, 8.721, -2.733) ( -0.925, 8.721, -2.733) ( 0.03, 0.00, 0.00)
179: electro ( 0.284, -0.738, 0.237) ( 0.284, -0.738, 0.237) ( 0.00, 0.00, 0.00)
179: 8 ( -0.038, -0.007, -0.024) ( -0.033, 0.006, -0.005) ( 0.02, 0.01, 0.05)
179: bond ( -2.335, 12.424, -4.470) ( -2.330, 12.429, -4.470) ( 0.23, 0.04, 0.02)
179: angle ( -1.627, -0.904, 0.021) ( -1.626, -0.902, 0.021) ( 0.10, 0.16, 0.00)
179: strbnd ( -5.052, -1.205, -0.263) ( -5.052, -1.206, -0.263) ( 0.00, 0.01, 0.00)
179: torsion ( -0.060, 0.134, 0.425) ( -0.060, 0.134, 0.426) ( 0.00, 0.00, 0.05)
179: oop ( 0.013, -0.035, -0.105) ( 0.011, -0.030, -0.088) ( 0.00, 0.02, 0.18)
179: vdw ( 6.553, -10.647, 4.170) ( 6.553, -10.647, 4.170) ( 0.00, 0.00, 0.00)
179: electro ( 2.471, 0.227, 0.198) ( 2.471, 0.227, 0.198) ( 0.00, 0.00, 0.00)
179: 9 ( 0.068, 0.165, 0.082) ( 0.096, 0.132, -0.033) ( 0.19, 0.54, 0.94)
179: bond ( 7.584, -6.522, 1.280) ( 7.590, -6.517, 1.281) ( 0.08, 0.07, 0.06)
179: angle ( -6.868, -3.074, 6.963) ( -6.866, -3.072, 6.964) ( 0.03, 0.07, 0.01)
179: strbnd ( -1.384, 3.697, -1.135) ( -1.385, 3.696, -1.136) ( 0.05, 0.02, 0.01)
179: torsion ( 0.914, -1.383, -5.636) ( 0.914, -1.383, -5.635) ( 0.00, 0.01, 0.01)
179: oop ( -0.133, 0.235, 0.708) ( -0.112, 0.195, 0.591) ( 0.28, 0.92, 8.29)
179: vdw ( -1.168, 4.392, -3.048) ( -1.168, 4.393, -3.048) ( 0.00, 0.00, 0.00)
179: electro ( 1.123, 2.820, 0.950) ( 1.123, 2.820, 0.950) ( 0.00, 0.00, 0.00)
179: 10 ( -0.080, -0.040, -0.026) ( -0.075, -0.026, -0.009) ( 0.04, 0.06, 0.05)
179: bond ( 2.250, -21.552, 7.812) ( 2.255, -21.547, 7.813) ( 0.22, 0.02, 0.01)
179: angle ( 0.157, 10.838, -3.791) ( 0.158, 10.840, -3.791) ( 0.02, 0.02, 0.01)
179: strbnd ( -4.774, 3.240, -1.394) ( -4.774, 3.239, -1.394) ( 0.00, 0.01, 0.00)
179: torsion ( -0.412, 1.059, 3.327) ( -0.412, 1.059, 3.328) ( 0.00, 0.02, 0.04)
179: oop ( 0.001, -0.020, -0.019) ( -0.000, -0.013, -0.004) ( 0.00, 0.01, 0.03)
179: vdw ( 1.632, 4.936, -5.898) ( 1.632, 4.937, -5.898) ( 0.01, 0.01, 0.00)
179: electro ( 1.066, 1.459, -0.063) ( 1.066, 1.459, -0.063) ( 0.00, 0.00, 0.00)
179: 11 ( 0.070, -0.162, -0.073) ( 0.027, -0.066, 0.009) ( 0.31, 1.57, 0.61)
179: bond (-16.382, -5.258, -0.908) (-16.377, -5.253, -0.907) ( 0.03, 0.09, 0.07)
179: angle (-11.115, 1.090, 2.569) (-11.112, 1.092, 2.569) ( 0.02, 0.19, 0.01)
179: strbnd ( 22.133, 1.950, 2.757) ( 22.132, 1.949, 2.757) ( 0.00, 0.03, 0.00)
179: torsion ( -0.093, 0.026, -1.627) ( -0.093, 0.026, -1.626) ( 0.00, 0.00, 0.06)
179: oop ( 0.396, -0.643, -0.208) ( 0.346, -0.553, -0.127) ( 2.00, 5.78, 1.67)
179: vdw ( 4.671, 2.284, -2.768) ( 4.672, 2.284, -2.768) ( 0.00, 0.00, 0.00)
179: electro ( 0.459, 0.390, 0.111) ( 0.459, 0.390, 0.111) ( 0.00, 0.00, 0.00)
179: 12 ( -0.002, 0.033, 0.022) ( 0.002, 0.028, -0.000) ( 0.00, 0.02, 0.05)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -3.075, -0.304, 4.442) ( -3.075, -0.304, 4.443) ( 0.00, 0.00, 0.00)
183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 74 ( 0.137, 2.170, -1.424) ( 0.139, 2.171, -1.421) ( 0.03, 0.04, 0.25)
183: bond ( -0.028, -0.019, -0.043) ( -0.027, -0.018, -0.040) ( 0.00, 0.00, 0.01)
183: angle ( 2.217, 0.907, -1.911) ( 2.217, 0.907, -1.911) ( 0.01, 0.00, 0.01)
183: strbnd ( 0.644, 0.343, 0.113) ( 0.644, 0.343, 0.113) ( 0.01, 0.00, 0.00)
183: torsion ( -0.820, 1.602, -0.191) ( -0.820, 1.602, -0.191) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -1.896, -0.668, 0.650) ( -1.896, -0.668, 0.650) ( 0.00, 0.00, 0.00)
183: electro ( 0.020, 0.005, -0.042) ( 0.020, 0.005, -0.042) ( 0.00, 0.00, 0.00)
183: ok 22 # gradients
183: ok 23 # energy
183: ----------------------------------------------------------------------------------------
183:
183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ciprofloxacin.gpr
183:
183:
183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
183: ----------------------------------------------------------------------------------------
181: torsion ( -0.110, 0.259, 0.519) ( -0.110, 0.259, 0.520) ( 0.00, 0.00, 0.06)
181: oop ( 0.071, -0.161, -0.404) ( 0.060, -0.136, -0.340) ( 0.08, 0.40, 2.58)
181: vdw ( 1.049, -12.118, 4.931) ( 1.049, -12.118, 4.931) ( 0.03, 0.00, 0.00)
181: electro ( 0.469, -0.490, 0.178) ( 0.469, -0.490, 0.178) ( 0.00, 0.00, 0.00)
181: 7 ( -0.211, 0.490, 1.592) ( -0.170, 0.415, 1.339) ( 0.88, 3.66, 15.89)
181: bond ( 3.349, -0.633, 0.565) ( 3.354, -0.629, 0.566) ( 0.16, 0.29, 0.05)
181: angle ( -2.010, -5.848, 0.374) ( -2.008, -5.846, 0.374) ( 0.11, 0.04, 0.01)
181: strbnd ( -0.379, -1.736, 0.181) ( -0.380, -1.737, 0.181) ( 0.03, 0.03, 0.00)
181: torsion ( -0.325, 0.273, 1.507) ( -0.325, 0.273, 1.508) ( 0.00, 0.00, 0.09)
181: oop ( -0.205, 0.452, 1.462) ( -0.171, 0.371, 1.207) ( 0.71, 3.68, 17.45)
181: vdw ( -0.926, 8.721, -2.733) ( -0.925, 8.721, -2.733) ( 0.03, 0.00, 0.00)
181: electro ( 0.284, -0.738, 0.237) ( 0.284, -0.738, 0.237) ( 0.00, 0.00, 0.00)
181: 8 ( -0.038, -0.007, -0.024) ( -0.033, 0.006, -0.005) ( 0.02, 0.01, 0.05)
181: bond ( -2.335, 12.424, -4.470) ( -2.330, 12.429, -4.470) ( 0.23, 0.04, 0.02)
181: angle ( -1.627, -0.904, 0.021) ( -1.626, -0.902, 0.021) ( 0.10, 0.16, 0.00)
181: strbnd ( -5.052, -1.205, -0.263) ( -5.052, -1.206, -0.263) ( 0.00, 0.01, 0.00)
181: torsion ( -0.060, 0.134, 0.425) ( -0.060, 0.134, 0.426) ( 0.00, 0.00, 0.05)
181: oop ( 0.013, -0.035, -0.105) ( 0.011, -0.030, -0.088) ( 0.00, 0.02, 0.18)
181: vdw ( 6.553, -10.647, 4.170) ( 6.553, -10.647, 4.170) ( 0.00, 0.00, 0.00)
181: electro ( 2.471, 0.227, 0.198) ( 2.471, 0.227, 0.198) ( 0.00, 0.00, 0.00)
181: 9 ( 0.946, -1.368, -4.548) ( 0.837, -1.147, -3.903) (10.32, 16.19, 14.19)
181: bond ( 7.584, -6.522, 1.280) ( 7.590, -6.517, 1.281) ( 0.08, 0.07, 0.06)
181: angle ( -6.868, -3.074, 6.963) ( -6.866, -3.072, 6.964) ( 0.03, 0.07, 0.01)
181: strbnd ( -1.384, 3.697, -1.135) ( -1.385, 3.696, -1.136) ( 0.05, 0.02, 0.01)
181: torsion ( 0.914, -1.383, -5.636) ( 0.914, -1.383, -5.635) ( 0.00, 0.01, 0.01)
181: oop ( 0.745, -1.298, -3.922) ( 0.629, -1.083, -3.278) ( 8.65, 16.58, 16.41)
181: vdw ( -1.168, 4.392, -3.048) ( -1.168, 4.393, -3.048) ( 0.00, 0.00, 0.00)
181: electro ( 1.123, 2.820, 0.950) ( 1.123, 2.820, 0.950) ( 0.00, 0.00, 0.00)
181: 10 ( -0.051, -0.123, -0.257) ( -0.046, -0.109, -0.239) ( 0.02, 0.17, 0.44)
181: bond ( 2.250, -21.552, 7.812) ( 2.255, -21.547, 7.813) ( 0.22, 0.02, 0.01)
181: angle ( 0.157, 10.838, -3.791) ( 0.158, 10.840, -3.791) ( 0.02, 0.02, 0.01)
181: strbnd ( -4.774, 3.240, -1.394) ( -4.774, 3.239, -1.394) ( 0.00, 0.01, 0.00)
181: torsion ( -0.383, 0.976, 3.097) ( -0.383, 0.976, 3.098) ( 0.00, 0.02, 0.04)
181: oop ( 0.001, -0.020, -0.019) ( -0.000, -0.013, -0.004) ( 0.00, 0.01, 0.03)
181: vdw ( 1.632, 4.936, -5.898) ( 1.632, 4.937, -5.898) ( 0.01, 0.01, 0.00)
181: electro ( 1.066, 1.459, -0.063) ( 1.066, 1.459, -0.063) ( 0.00, 0.00, 0.00)
181: 11 ( -1.565, 1.497, -6.484) ( -1.426, 1.426, -5.566) ( 8.90, 4.71, 14.17)
181: bond (-16.382, -5.258, -0.908) (-16.377, -5.253, -0.907) ( 0.03, 0.09, 0.07)
181: angle (-11.115, 1.090, 2.569) (-11.112, 1.092, 2.569) ( 0.02, 0.19, 0.01)
181: strbnd ( 22.133, 1.950, 2.757) ( 22.132, 1.949, 2.757) ( 0.00, 0.03, 0.00)
181: torsion ( 0.030, -0.147, -1.459) ( 0.030, -0.146, -1.458) ( 0.00, 0.00, 0.07)
181: oop ( -1.363, 1.188, -6.786) ( -1.230, 1.111, -5.870) ( 9.71, 6.48, 13.50)
181: vdw ( 4.671, 2.284, -2.768) ( 4.672, 2.284, -2.768) ( 0.00, 0.00, 0.00)
181: electro ( 0.459, 0.390, 0.111) ( 0.459, 0.390, 0.111) ( 0.00, 0.00, 0.00)
181: 12 ( -0.002, 0.033, 0.022) ( 0.002, 0.028, -0.000) ( 0.00, 0.02, 0.05)
179: bond ( -0.083, -1.551, 0.585) ( -0.083, -1.548, 0.586) ( 0.00, 0.21, 0.03)
179: angle ( -2.409, 0.039, -0.237) ( -2.408, 0.039, -0.237) ( 0.03, 0.00, 0.00)
179: strbnd ( 0.317, 2.635, -1.018) ( 0.317, 2.635, -1.018) ( 0.00, 0.00, 0.00)
179: torsion ( -0.335, 0.971, 2.518) ( -0.335, 0.971, 2.518) ( 0.00, 0.00, 0.01)
179: oop ( -0.020, 0.060, 0.155) ( -0.017, 0.051, 0.132) ( 0.01, 0.05, 0.36)
179: vdw ( 1.947, -0.339, -2.146) ( 1.947, -0.339, -2.146) ( 0.01, 0.00, 0.00)
179: electro ( 0.582, -1.781, 0.164) ( 0.582, -1.781, 0.164) ( 0.00, 0.00, 0.00)
179: 13 ( -0.131, 0.117, 0.103) ( -0.105, 0.076, -0.037) ( 0.34, 0.47, 1.45)
179: bond (-10.578, 16.134, -6.570) (-10.572, 16.139, -6.569) ( 0.06, 0.03, 0.01)
179: angle ( 3.774, -9.877, 3.575) ( 3.776, -9.875, 3.575) ( 0.06, 0.02, 0.00)
179: strbnd ( 6.607, 8.014, -1.786) ( 6.607, 8.014, -1.786) ( 0.00, 0.00, 0.00)
179: torsion ( 0.139, -0.606, -1.888) ( 0.139, -0.606, -1.887) ( 0.00, 0.01, 0.06)
179: oop ( -0.104, 0.267, 0.810) ( -0.086, 0.220, 0.668) ( 0.18, 1.25, 11.54)
179: vdw ( 2.473, -10.532, 5.124) ( 2.473, -10.532, 5.124) ( 0.01, 0.00, 0.00)
179: electro ( -2.443, -3.284, 0.838) ( -2.443, -3.284, 0.838) ( 0.00, 0.00, 0.00)
179: 14 ( -0.003, 0.005, 0.001) ( -0.002, 0.008, -0.001) ( 0.00, 0.00, 0.00)
179: bond ( 0.027, 1.931, -0.640) ( 0.027, 1.934, -0.640) ( 0.00, 0.18, 0.02)
179: angle ( -2.454, -0.061, -0.290) ( -2.454, -0.061, -0.290) ( 0.03, 0.00, 0.00)
179: strbnd ( -0.157, -0.599, 0.177) ( -0.157, -0.599, 0.177) ( 0.00, 0.00, 0.00)
179: torsion ( 0.008, -0.021, -0.062) ( 0.008, -0.021, -0.062) ( 0.00, 0.00, 0.00)
179: oop ( -0.002, 0.005, 0.014) ( -0.001, 0.004, 0.011) ( 0.00, 0.00, 0.00)
179: vdw ( 3.894, -1.054, 0.744) ( 3.894, -1.054, 0.744) ( 0.00, 0.00, 0.00)
179: electro ( -1.319, -0.195, 0.058) ( -1.319, -0.195, 0.058) ( 0.00, 0.00, 0.00)
179: 15 ( 0.084, -0.049, 0.001) ( 0.085, -0.040, 0.023) ( 0.00, 0.04, 0.00)
179: bond ( 0.221, -0.141, 0.077) ( 0.224, -0.139, 0.077) ( 0.07, 0.02, 0.00)
179: angle ( 4.781, 6.809, -1.605) ( 4.781, 6.810, -1.605) ( 0.01, 0.01, 0.00)
179: strbnd ( -0.896, 1.110, -0.480) ( -0.896, 1.110, -0.480) ( 0.00, 0.00, 0.00)
179: torsion ( 0.065, -0.159, -0.479) ( 0.065, -0.159, -0.479) ( 0.00, 0.00, 0.01)
179: oop ( 0.019, -0.046, -0.139) ( 0.016, -0.039, -0.117) ( 0.01, 0.03, 0.30)
179: vdw ( -4.637, -7.161, 2.713) ( -4.637, -7.161, 2.713) ( 0.00, 0.00, 0.00)
179: electro ( 0.531, -0.461, -0.087) ( 0.531, -0.461, -0.087) ( 0.00, 0.00, 0.00)
179: 16 ( -0.036, 0.120, -0.185) ( 0.001, 0.011, 0.028) ( 0.13, 1.30, 3.96)
179: bond ( 11.932, 3.001, 15.852) ( 11.937, 3.005, 15.854) ( 0.04, 0.13, 0.01)
179: angle ( 23.478, 14.321, -5.626) ( 23.480, 14.322, -5.625) ( 0.01, 0.01, 0.02)
179: strbnd (-17.338, -10.628, -0.306) (-17.339, -10.629, -0.306) ( 0.01, 0.01, 0.01)
179: torsion ( 2.457, -3.717, -2.036) ( 2.457, -3.717, -2.036) ( 0.00, 0.00, 0.01)
179: oop ( -0.175, 1.180, -2.156) ( -0.144, 1.066, -1.945) ( 0.54, 9.63, 9.80)
179: vdw ( -3.584, -3.576, 0.274) ( -3.584, -3.576, 0.274) ( 0.00, 0.00, 0.00)
179: electro (-16.806, -0.461, -6.188) (-16.806, -0.461, -6.188) ( 0.00, 0.00, 0.00)
179: 17 ( -0.042, -0.053, 0.059) ( -0.045, -0.033, 0.101) ( 0.01, 0.11, 0.25)
179: bond ( -1.611, -0.017, 3.957) ( -1.609, -0.012, 3.962) ( 0.12, 0.01, 0.12)
179: angle ( 6.180, 1.067, -5.100) ( 6.182, 1.069, -5.098) ( 0.03, 0.17, 0.04)
179: strbnd ( 0.100, -7.392, 3.328) ( 0.099, -7.392, 3.327) ( 0.00, 0.01, 0.03)
179: torsion ( 0.098, -0.377, 0.788) ( 0.098, -0.377, 0.788) ( 0.00, 0.00, 0.00)
179: oop ( 0.041, -0.083, -0.211) ( 0.034, -0.069, -0.175) ( 0.03, 0.12, 0.75)
217/229 Test #17: test_builder_1 ...................***Timeout 1500.05 sec
Starting forcefield.sdf
/Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr
/Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr
test 225
Start 225: pybindtest_example
225: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest_example.cmake"
225: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
225: Test timeout computed to be: 1500
218/229 Test #18: test_builder_2 ...................***Timeout 1500.07 sec
Starting filterset.sdf
56
137
135
test 226
Start 226: pybindtest_obconv_writers
226: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest_obconv_writers.cmake"
226: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
226: Test timeout computed to be: 1500
225: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu
226: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu
225: ..
225: ----------------------------------------------------------------------
225: Ran 2 tests in 0.001s
225:
225: OK
225:
183: 1 ( -0.390, -0.080, -0.086) ( -0.400, -0.036, -0.040) ( 0.41, 0.35, 0.40)
183: bond ( 6.718, 6.276, -0.511) ( 6.723, 6.283, -0.510) ( 0.07, 0.11, 0.05)
183: angle ( 7.350, 2.161, 1.524) ( 7.352, 2.163, 1.524) ( 0.02, 0.08, 0.00)
183: strbnd ( -5.562, -3.003, -0.620) ( -5.562, -3.004, -0.620) ( 0.00, 0.02, 0.00)
183: torsion ( 0.209, -0.213, -0.135) ( 0.209, -0.213, -0.134) ( 0.00, 0.00, 0.01)
183: oop ( 0.102, -0.210, -0.295) ( 0.085, -0.175, -0.250) ( 0.17, 0.74, 1.31)
183: vdw ( -9.274, -5.085, -0.061) ( -9.274, -5.085, -0.061) ( 0.00, 0.00, 0.00)
183: electro ( 0.067, -0.005, 0.012) ( 0.067, -0.005, 0.012) ( 0.00, 0.00, 0.00)
183: 2 ( -0.546, -0.957, 0.155) ( -0.544, -0.941, 0.181) ( 0.08, 1.49, 0.40)
183: bond ( 5.859, -4.939, 3.180) ( 5.864, -4.931, 3.182) ( 0.09, 0.16, 0.04)
183: angle ( -5.582, 0.865, -2.937) ( -5.580, 0.867, -2.937) ( 0.03, 0.13, 0.01)
183: strbnd ( 3.439, -2.665, 1.582) ( 3.438, -2.666, 1.582) ( 0.02, 0.03, 0.00)
183: torsion ( -0.645, 0.747, 3.059) ( -0.645, 0.747, 3.060) ( 0.01, 0.01, 0.04)
183: oop ( 0.034, -0.042, -0.149) ( 0.029, -0.036, -0.126) ( 0.02, 0.03, 0.35)
183: vdw ( -3.802, 4.778, -4.508) ( -3.801, 4.778, -4.508) ( 0.01, 0.00, 0.00)
183: electro ( 0.151, 0.299, -0.070) ( 0.151, 0.299, -0.070) ( 0.00, 0.00, 0.00)
183: 3 ( -6.918, 4.406, -3.910) ( -6.927, 4.418, -3.755) ( 0.12, 0.27, 3.97)
183: bond ( 8.537, 8.504, 0.695) ( 8.543, 8.515, 0.695) ( 0.06, 0.14, 0.00)
183: angle (-28.587, -3.313, -5.216) (-28.584, -3.311, -5.216) ( 0.01, 0.05, 0.00)
183: strbnd ( 13.895, 1.569, 1.674) ( 13.894, 1.567, 1.674) ( 0.01, 0.12, 0.00)
183: torsion ( -0.070, 0.291, -0.883) ( -0.070, 0.291, -0.883) ( 0.00, 0.00, 0.04)
183: oop ( 0.085, -0.003, -0.855) ( 0.070, -0.003, -0.700) ( 0.13, 0.00, 13.23)
183: vdw ( -3.152, -1.167, -0.567) ( -3.152, -1.167, -0.567) ( 0.00, 0.00, 0.00)
183: electro ( 2.373, -1.475, 1.243) ( 2.373, -1.475, 1.243) ( 0.00, 0.00, 0.00)
183: 4 ( 6.252, -1.262, 2.485) ( 6.292, -1.324, 2.319) ( 0.63, 4.92, 6.70)
183: bond ( 5.784, 6.960, -1.839) ( 5.788, 6.969, -1.837) ( 0.07, 0.13, 0.11)
183: angle ( 0.982, -10.064, 4.762) ( 0.983, -10.062, 4.762) ( 0.17, 0.02, 0.00)
183: strbnd ( 2.113, 6.313, -2.390) ( 2.113, 6.312, -2.391) ( 0.01, 0.02, 0.01)
183: torsion ( 0.211, -0.053, -0.431) ( 0.211, -0.052, -0.430) ( 0.00, 0.00, 0.02)
183: oop ( -0.201, 0.426, 1.012) ( -0.167, 0.355, 0.843) ( 0.68, 3.05, 16.69)
183: vdw ( -0.575, -5.329, 2.147) ( -0.575, -5.329, 2.147) ( 0.00, 0.00, 0.00)
183: electro ( -2.061, 0.485, -0.775) ( -2.061, 0.485, -0.775) ( 0.00, 0.00, 0.00)
183: 5 ( -4.110, -0.366, -1.743) ( -4.120, -0.332, -1.682) ( 0.25, 1.24, 3.49)
183: bond ( 0.169, 6.053, -2.652) ( 0.169, 6.060, -2.651) ( 0.00, 0.13, 0.06)
183: angle ( -0.570, -0.029, -0.102) ( -0.569, -0.029, -0.102) ( 0.04, 0.00, 0.00)
183: strbnd ( -0.449, -0.737, 0.244) ( -0.449, -0.737, 0.244) ( 0.00, 0.00, 0.00)
183: torsion ( 0.351, -0.798, -1.802) ( 0.351, -0.798, -1.802) ( 0.00, 0.00, 0.00)
183: oop ( 0.063, -0.144, -0.325) ( 0.052, -0.118, -0.265) ( 0.07, 0.38, 1.92)
183: vdw ( -5.042, -4.784, 2.331) ( -5.041, -4.784, 2.331) ( 0.00, 0.00, 0.00)
183: electro ( 1.366, 0.073, 0.563) ( 1.366, 0.073, 0.563) ( 0.00, 0.00, 0.00)
183: 6 ( -0.304, 0.282, -0.195) ( -0.308, 0.313, -0.130) ( 0.12, 0.89, 1.29)
183: bond ( -0.057, 4.697, -1.723) ( -0.052, 4.701, -1.723) ( 0.03, 0.10, 0.04)
183: angle ( 6.722, 9.815, -3.104) ( 6.724, 9.816, -3.104) ( 0.03, 0.02, 0.00)
183: strbnd ( -8.096, -2.087, -0.459) ( -8.096, -2.087, -0.459) ( 0.00, 0.00, 0.00)
219/229 Test #225: pybindtest_example ............... Passed 1.10 sec
test 227
Start 227: pybindtest_cdjsonformat
227: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest_cdjsonformat.cmake"
227: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
227: Test timeout computed to be: 1500
227: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu
226: ..........................................................................................F................................................F.
226: ======================================================================
226: FAIL: test_default (__main__.TestPCJSON.test_default)
226: ----------------------------------------------------------------------
226: Traceback (most recent call last):
226: File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testobconv_writers.py", line 2761, in test_default
226: self.assertWriters(self.fmt, """\
226: File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testobconv_writers.py", line 258, in assertWriters
226: test_write_string(self, mol, conv, expected_output, normalize)
226: File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testobconv_writers.py", line 165, in test_write_string
226: test_case.assertMultiLineEqual(output.replace("\r\n", "\n"), expected_output.replace("\r\n", "\n"))
226: AssertionError: '{\n [1926 chars]102014\n ],\n "y": [[1070 chars]]\n}' != '{\n [1926 chars]102012\n ],\n "y": [[1070 chars]]\n}'
226: {
226: "PC_Compounds": [
226: {
226: "atoms": {
226: "aids": [
226: 1,
226: 2,
226: 3,
226: 4,
226: 5,
226: 6,
226: 7,
226: 8,
226: 9,
226: 10,
226: 11,
226: 12,
226: 13
226: ],
226: "element": [
226: 6,
226: 6,
226: 6,
226: 6,
226: 6,
226: 6,
226: 8,
226: 1,
226: 1,
226: 1,
226: 1,
226: 1,
226: 1
226: ]
226: },
226: "bonds": {
226: "aid1": [
226: 1,
226: 1,
226: 2,
226: 3,
226: 4,
226: 5,
226: 6,
226: 1,
226: 2,
226: 3,
226: 4,
226: 5,
226: 7
226: ],
226: "aid2": [
226: 6,
226: 2,
226: 3,
226: 4,
226: 5,
226: 6,
226: 7,
226: 8,
226: 9,
226: 10,
226: 11,
226: 12,
226: 13
226: ],
226: "order": [
226: 2,
226: 1,
226: 2,
226: 1,
226: 2,
226: 1,
226: 1,
226: 1,
226: 1,
226: 1,
226: 1,
226: 1,
226: 1
226: ]
226: },
226: "coords": [
226: {
226: "type": [
226: 1
226: ],
226: "aids": [
226: 1,
226: 2,
226: 3,
226: 4,
226: 5,
226: 6,
226: 7,
226: 8,
226: 9,
226: 10,
226: 11,
226: 12,
226: 13
226: ],
226: "conformers": [
226: {
226: "x": [
226: 1.5846,
226: 1.5703,
226: 2.4295,
226: 3.3031,
226: 3.3175,
226: 0.0,
226: -1.0005,
226: 2.313816216007316,
226: 0.669250157347277,
226: 2.4146659588503769,
226: 4.189331679349326,
226: 4.052466878708012,
226: - -1.4648575597102014
226: ? ^
226: + -1.4648575597102012
226: ? ^
226: ],
226: "y": [
226: 1.5846,
226: 1.5703,
226: 2.4295,
226: 3.3031,
226: 3.3175,
226: 0.0,
226: -1.0005,
226: 2.313816216007316,
226: 0.669250157347277,
226: 2.4146659588503769,
226: 4.189331679349326,
226: 4.052466878708012,
226: - -1.4648575597102014
226: ? ^
226: + -1.4648575597102012
226: ? ^
226: ],
226: "style": {
226: "annotation": [
226: 8,
226: 8,
226: 8,
226: 8,
226: 8,
226: 8
226: ],
226: "aid1": [
226: 1,
226: 1,
226: 2,
226: 3,
226: 4,
226: 5
226: ],
226: "aid2": [
226: 6,
226: 2,
226: 3,
226: 4,
226: 5,
226: 6
226: ]
226: }
226: }
226: ]
226: }
226: ],
226: "charge": 0
226: }
226: ]
226: }
226:
226: ======================================================================
226: FAIL: test_default (__main__.TestYOB.test_default)
226: ----------------------------------------------------------------------
226: Traceback (most recent call last):
226: File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testobconv_writers.py", line 4058, in test_default
226: self.assertBinaryWriters(self.fmt, b'YMOB\x90\x00\x00\x00\x06\x00\x00\x00\x88\x00\x00\x00\x00\x00\x00\x00\x00\x00\xf0?\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\xf0?\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\xf0?\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\xf0?\xff\xff\xff\x7f\x08\x00\x00\x00$\x01\x00\x00\x07\x00\x00\x00\x01\x00\x00\x00\x06\x00\x00\x00\x02\x04\x06@\x04\x95\xfd\xffF\xf6\xff\xff\x00\x00\x00\x00\x05\x00\x00\x02\x01\x00\x00\x01\x03\x00\x00\x00C UNK 1\x02\x04\x06@\x9a\x9a\xfd\xff\x0e}\x01\x00\x00\x00\x00\x00\x00\x00\x00\x01\x02\x00\x00\x02\x03\x00\x00\x00C UNK 1\x02\x04\x06@\xfaJ\xfc\xffTE\x02\x00\x00\x00\x00\x00\x01\x00\x00\x02\x03\x00\x00\x01\x03\x00\x00\x00C UNK 1\x02\x04\x06@\xba\xf5\xfa\xff\xc8\x86\x01\x00\x00\x00\x00\x00\x02\x00\x00\x01\x04\x00\x00\x02\x03\x00\x00\x00C UNK 1\x02\x04\x06@\x1a\xf0\xfa\xff\x00\x00\x00\x00\x00\x00\x00\x00\x03\x00\x00\x02\x05\x00\x00\x01\x03\x00\x00\x00C UNK 1\x03\x04\x06@\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x02\x04\x00\x00\x01\x06\x00\x00\x01\x03\x00\x00\x00C UNK 1\x01\x04\x08@\xd2\x86\x01\x00\xfe\x01\x00\x00\x00\x00\x00\x00\x05\x00\x00\x01\x03\x00\x00\x00O UNK 1')
226: File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testobconv_writers.py", line 283, in assertBinaryWriters
226: test_binary_write_string(self, mol, conv, expected_output, normalize)
226: File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testobconv_writers.py", line 176, in test_binary_write_string
226: test_case.assertEqual(output, expected_output)
226: AssertionError: b'YMO[666 chars]d\xffG\xf6\xff\xff\x00\x00\x00\x00\x05\x00\x00[758 chars] 1' != b'YMO[666 chars]d\xffF\xf6\xff\xff\x00\x00\x00\x00\x05\x00\x00[758 chars] 1'
226:
226: ----------------------------------------------------------------------
226: Ran 141 tests in 0.811s
226:
226: FAILED (failures=2)
226:
226: CMake Error at pybindtest_obconv_writers.cmake:20 (MESSAGE):
226: 1
226:
226:
220/229 Test #226: pybindtest_obconv_writers ........***Failed Error regular expression found in output. Regex=[FAIL] 2.03 sec
/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu
..........................................................................................F................................................F.
======================================================================
FAIL: test_default (__main__.TestPCJSON.test_default)
----------------------------------------------------------------------
Traceback (most recent call last):
File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testobconv_writers.py", line 2761, in test_default
self.assertWriters(self.fmt, """\
File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testobconv_writers.py", line 258, in assertWriters
test_write_string(self, mol, conv, expected_output, normalize)
File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testobconv_writers.py", line 165, in test_write_string
test_case.assertMultiLineEqual(output.replace("\r\n", "\n"), expected_output.replace("\r\n", "\n"))
AssertionError: '{\n [1926 chars]102014\n ],\n "y": [[1070 chars]]\n}' != '{\n [1926 chars]102012\n ],\n "y": [[1070 chars]]\n}'
{
"PC_Compounds": [
{
"atoms": {
"aids": [
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13
],
"element": [
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1
]
},
"bonds": {
"aid1": [
1,
1,
2,
3,
4,
5,
6,
1,
2,
3,
4,
5,
7
],
"aid2": [
6,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13
],
"order": [
2,
1,
2,
1,
2,
1,
1,
1,
1,
1,
1,
1,
1
]
},
"coords": [
{
"type": [
1
],
"aids": [
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13
],
"conformers": [
{
"x": [
1.5846,
1.5703,
2.4295,
3.3031,
3.3175,
0.0,
-1.0005,
2.313816216007316,
0.669250157347277,
2.4146659588503769,
4.189331679349326,
4.052466878708012,
- -1.4648575597102014
? ^
+ -1.4648575597102012
? ^
],
"y": [
1.5846,
1.5703,
2.4295,
3.3031,
3.3175,
0.0,
-1.0005,
2.313816216007316,
0.669250157347277,
2.4146659588503769,
4.189331679349326,
4.052466878708012,
- -1.4648575597102014
? ^
+ -1.4648575597102012
? ^
],
"style": {
"annotation": [
8,
8,
8,
8,
8,
8
],
"aid1": [
1,
1,
2,
3,
4,
5
],
"aid2": [
6,
2,
3,
4,
5,
6
]
}
}
]
}
],
"charge": 0
}
]
}
======================================================================
FAIL: test_default (__main__.TestYOB.test_default)
----------------------------------------------------------------------
Traceback (most recent call last):
File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testobconv_writers.py", line 4058, in test_default
self.assertBinaryWriters(self.fmt, b'YMOB\x90\x00\x00\x00\x06\x00\x00\x00\x88\x00\x00\x00\x00\x00\x00\x00\x00\x00\xf0?\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\xf0?\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\xf0?\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\xf0?\xff\xff\xff\x7f\x08\x00\x00\x00$\x01\x00\x00\x07\x00\x00\x00\x01\x00\x00\x00\x06\x00\x00\x00\x02\x04\x06@\x04\x95\xfd\xffF\xf6\xff\xff\x00\x00\x00\x00\x05\x00\x00\x02\x01\x00\x00\x01\x03\x00\x00\x00C UNK 1\x02\x04\x06@\x9a\x9a\xfd\xff\x0e}\x01\x00\x00\x00\x00\x00\x00\x00\x00\x01\x02\x00\x00\x02\x03\x00\x00\x00C UNK 1\x02\x04\x06@\xfaJ\xfc\xffTE\x02\x00\x00\x00\x00\x00\x01\x00\x00\x02\x03\x00\x00\x01\x03\x00\x00\x00C UNK 1\x02\x04\x06@\xba\xf5\xfa\xff\xc8\x86\x01\x00\x00\x00\x00\x00\x02\x00\x00\x01\x04\x00\x00\x02\x03\x00\x00\x00C UNK 1\x02\x04\x06@\x1a\xf0\xfa\xff\x00\x00\x00\x00\x00\x00\x00\x00\x03\x00\x00\x02\x05\x00\x00\x01\x03\x00\x00\x00C UNK 1\x03\x04\x06@\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x02\x04\x00\x00\x01\x06\x00\x00\x01\x03\x00\x00\x00C UNK 1\x01\x04\x08@\xd2\x86\x01\x00\xfe\x01\x00\x00\x00\x00\x00\x00\x05\x00\x00\x01\x03\x00\x00\x00O UNK 1')
File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testobconv_writers.py", line 283, in assertBinaryWriters
test_binary_write_string(self, mol, conv, expected_output, normalize)
File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testobconv_writers.py", line 176, in test_binary_write_string
test_case.assertEqual(output, expected_output)
AssertionError: b'YMO[666 chars]d\xffG\xf6\xff\xff\x00\x00\x00\x00\x05\x00\x00[758 chars] 1' != b'YMO[666 chars]d\xffF\xf6\xff\xff\x00\x00\x00\x00\x05\x00\x00[758 chars] 1'
----------------------------------------------------------------------
Ran 141 tests in 0.811s
FAILED (failures=2)
CMake Error at pybindtest_obconv_writers.cmake:20 (MESSAGE):
1
test 228
Start 228: pybindtest_pcjsonformat
228: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest_pcjsonformat.cmake"
228: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
228: Test timeout computed to be: 1500
228: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu
227: ..........
227: ----------------------------------------------------------------------
227: Ran 10 tests in 0.024s
227:
227: OK
227:
221/229 Test #227: pybindtest_cdjsonformat .......... Passed 1.28 sec
test 229
Start 229: pybindtest_roundtrip
229: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest_roundtrip.cmake"
229: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test
229: Test timeout computed to be: 1500
229: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu
228: .................
228: ----------------------------------------------------------------------
228: Ran 17 tests in 0.179s
228:
228: OK
228:
222/229 Test #228: pybindtest_pcjsonformat .......... Passed 1.13 sec
181: bond ( -0.083, -1.551, 0.585) ( -0.083, -1.548, 0.586) ( 0.00, 0.21, 0.03)
181: angle ( -2.409, 0.039, -0.237) ( -2.408, 0.039, -0.237) ( 0.03, 0.00, 0.00)
181: strbnd ( 0.317, 2.635, -1.018) ( 0.317, 2.635, -1.018) ( 0.00, 0.00, 0.00)
181: torsion ( -0.335, 0.971, 2.518) ( -0.335, 0.971, 2.518) ( 0.00, 0.00, 0.01)
181: oop ( -0.020, 0.060, 0.155) ( -0.017, 0.051, 0.132) ( 0.01, 0.05, 0.36)
181: vdw ( 1.947, -0.339, -2.146) ( 1.947, -0.339, -2.146) ( 0.01, 0.00, 0.00)
181: electro ( 0.582, -1.781, 0.164) ( 0.582, -1.781, 0.164) ( 0.00, 0.00, 0.00)
181: 13 ( -0.161, 0.206, 0.379) ( -0.135, 0.166, 0.239) ( 0.42, 0.83, 5.33)
181: bond (-10.578, 16.134, -6.570) (-10.572, 16.139, -6.569) ( 0.06, 0.03, 0.01)
181: angle ( 3.774, -9.877, 3.575) ( 3.776, -9.875, 3.575) ( 0.06, 0.02, 0.00)
181: strbnd ( 6.607, 8.014, -1.786) ( 6.607, 8.014, -1.786) ( 0.00, 0.00, 0.00)
181: torsion ( 0.109, -0.516, -1.612) ( 0.109, -0.516, -1.611) ( 0.00, 0.01, 0.06)
181: oop ( -0.104, 0.267, 0.810) ( -0.086, 0.220, 0.668) ( 0.18, 1.25, 11.54)
181: vdw ( 2.473, -10.532, 5.124) ( 2.473, -10.532, 5.124) ( 0.01, 0.00, 0.00)
181: electro ( -2.443, -3.284, 0.838) ( -2.443, -3.284, 0.838) ( 0.00, 0.00, 0.00)
181: 14 ( -0.003, 0.005, 0.001) ( -0.002, 0.008, -0.001) ( 0.00, 0.00, 0.00)
181: bond ( 0.027, 1.931, -0.640) ( 0.027, 1.934, -0.640) ( 0.00, 0.18, 0.02)
181: angle ( -2.454, -0.061, -0.290) ( -2.454, -0.061, -0.290) ( 0.03, 0.00, 0.00)
181: strbnd ( -0.157, -0.599, 0.177) ( -0.157, -0.599, 0.177) ( 0.00, 0.00, 0.00)
181: torsion ( 0.008, -0.021, -0.062) ( 0.008, -0.021, -0.062) ( 0.00, 0.00, 0.00)
181: oop ( -0.002, 0.005, 0.014) ( -0.001, 0.004, 0.011) ( 0.00, 0.00, 0.00)
181: vdw ( 3.894, -1.054, 0.744) ( 3.894, -1.054, 0.744) ( 0.00, 0.00, 0.00)
181: electro ( -1.319, -0.195, 0.058) ( -1.319, -0.195, 0.058) ( 0.00, 0.00, 0.00)
181: 15 ( 0.084, -0.049, 0.001) ( 0.085, -0.040, 0.023) ( 0.00, 0.04, 0.00)
181: bond ( 0.221, -0.141, 0.077) ( 0.224, -0.139, 0.077) ( 0.07, 0.02, 0.00)
181: angle ( 4.781, 6.809, -1.605) ( 4.781, 6.810, -1.605) ( 0.01, 0.01, 0.00)
181: strbnd ( -0.896, 1.110, -0.480) ( -0.896, 1.110, -0.480) ( 0.00, 0.00, 0.00)
181: torsion ( 0.065, -0.159, -0.479) ( 0.065, -0.159, -0.479) ( 0.00, 0.00, 0.01)
181: oop ( 0.019, -0.046, -0.139) ( 0.016, -0.039, -0.117) ( 0.01, 0.03, 0.30)
181: vdw ( -4.637, -7.161, 2.713) ( -4.637, -7.161, 2.713) ( 0.00, 0.00, 0.00)
181: electro ( 0.531, -0.461, -0.087) ( 0.531, -0.461, -0.087) ( 0.00, 0.00, 0.00)
181: 16 ( 0.592, -6.830, 17.259) ( 0.475, -6.321, 15.463) ( 6.92, 7.44, 10.40)
181: bond ( 11.932, 3.001, 15.852) ( 11.937, 3.005, 15.854) ( 0.04, 0.13, 0.01)
181: angle ( 23.478, 14.321, -5.626) ( 23.480, 14.322, -5.625) ( 0.01, 0.01, 0.02)
181: strbnd (-17.338, -10.628, -0.306) (-17.339, -10.629, -0.306) ( 0.01, 0.01, 0.01)
181: torsion ( 2.180, -3.338, -2.414) ( 2.180, -3.338, -2.413) ( 0.00, 0.00, 0.01)
181: oop ( 0.730, -6.148, 15.666) ( 0.607, -5.645, 13.868) ( 8.98, 8.18, 11.48)
181: vdw ( -3.584, -3.576, 0.274) ( -3.584, -3.576, 0.274) ( 0.00, 0.00, 0.00)
181: electro (-16.806, -0.461, -6.188) (-16.806, -0.461, -6.188) ( 0.00, 0.00, 0.00)
181: 17 ( -0.326, 0.524, 1.534) ( -0.284, 0.447, 1.326) ( 1.35, 4.06, 13.53)
181: bond ( -1.611, -0.017, 3.957) ( -1.609, -0.012, 3.962) ( 0.12, 0.01, 0.12)
181: angle ( 6.180, 1.067, -5.100) ( 6.182, 1.069, -5.098) ( 0.03, 0.17, 0.04)
181: strbnd ( 0.100, -7.392, 3.328) ( 0.099, -7.392, 3.327) ( 0.00, 0.01, 0.03)
181: torsion ( 0.098, -0.377, 0.788) ( 0.098, -0.377, 0.788) ( 0.00, 0.00, 0.00)
181: oop ( -0.243, 0.495, 1.264) ( -0.205, 0.412, 1.051) ( 0.93, 4.15, 16.89)
179: vdw ( -4.964, 6.311, -2.568) ( -4.963, 6.311, -2.568) ( 0.00, 0.00, 0.00)
179: electro ( 0.114, 0.437, -0.136) ( 0.114, 0.437, -0.136) ( 0.00, 0.00, 0.00)
179: 18 ( 0.022, -0.013, 0.018) ( 0.025, -0.012, 0.017) ( 0.01, 0.00, 0.00)
179: bond ( 2.427, -1.578, 1.180) ( 2.429, -1.577, 1.181) ( 0.09, 0.06, 0.04)
179: angle ( 0.938, 1.300, -0.193) ( 0.938, 1.300, -0.193) ( 0.02, 0.03, 0.00)
179: strbnd ( 0.253, 0.443, -0.086) ( 0.253, 0.443, -0.086) ( 0.00, 0.00, 0.00)
179: torsion ( -0.194, 0.249, 0.730) ( -0.194, 0.249, 0.731) ( 0.00, 0.00, 0.02)
179: oop ( -0.004, 0.005, 0.016) ( -0.004, 0.005, 0.014) ( 0.00, 0.00, 0.00)
179: vdw ( -0.726, 0.545, -1.869) ( -0.726, 0.545, -1.869) ( 0.01, 0.01, 0.00)
179: electro ( -2.672, -0.977, 0.240) ( -2.672, -0.977, 0.240) ( 0.00, 0.00, 0.00)
179: 19 ( 0.012, -0.001, 0.074) ( 0.011, 0.052, 0.016) ( 0.00, 0.01, 0.42)
179: bond ( 14.557, -7.075, -16.796) ( 14.561, -7.071, -16.792) ( 0.03, 0.06, 0.03)
179: angle ( -6.287, 1.336, 9.984) ( -6.284, 1.338, 9.986) ( 0.04, 0.15, 0.02)
179: strbnd ( -1.105, -2.672, 1.853) ( -1.106, -2.672, 1.852) ( 0.07, 0.04, 0.04)
179: torsion ( -2.492, 2.882, -3.676) ( -2.492, 2.882, -3.676) ( 0.00, 0.00, 0.00)
179: oop ( 0.033, -0.539, 0.714) ( 0.027, -0.492, 0.651) ( 0.02, 2.58, 4.51)
179: vdw ( -0.883, 6.505, 5.249) ( -0.883, 6.505, 5.250) ( 0.01, 0.00, 0.00)
179: electro ( -3.811, -0.439, 2.744) ( -3.811, -0.439, 2.744) ( 0.00, 0.00, 0.00)
179: 20 ( -0.013, -0.015, 0.097) ( 0.002, 0.007, -0.001) ( 0.02, 0.03, 0.95)
179: bond ( -3.175, 21.247, -4.289) ( -3.171, 21.251, -4.285) ( 0.12, 0.02, 0.11)
179: angle ( -1.211, -12.477, 2.194) ( -1.209, -12.475, 2.196) ( 0.17, 0.02, 0.08)
179: strbnd ( -3.415, -1.229, 2.715) ( -3.416, -1.230, 2.715) ( 0.04, 0.07, 0.01)
179: torsion ( -0.125, 0.194, 3.424) ( -0.125, 0.195, 3.424) ( 0.00, 0.00, 0.00)
179: oop ( -0.155, -0.246, 0.892) ( -0.144, -0.229, 0.787) ( 0.17, 0.40, 9.32)
179: vdw ( 9.608, -0.387, -5.167) ( 9.608, -0.387, -5.167) ( 0.00, 0.01, 0.00)
179: electro ( -1.539, -7.118, 0.328) ( -1.539, -7.118, 0.328) ( 0.00, 0.00, 0.00)
179: 21 ( -0.002, -0.008, -0.022) ( 0.000, -0.007, -0.021) ( 0.00, 0.00, 0.00)
179: bond ( 1.613, -1.085, 0.142) ( 1.615, -1.084, 0.142) ( 0.14, 0.10, 0.00)
179: angle ( -3.259, -5.157, -2.297) ( -3.259, -5.157, -2.296) ( 0.01, 0.01, 0.02)
179: strbnd ( -0.614, 0.250, -1.435) ( -0.614, 0.250, -1.435) ( 0.00, 0.00, 0.00)
179: torsion ( 0.085, 0.141, 0.107) ( 0.085, 0.141, 0.107) ( 0.00, 0.00, 0.00)
179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( 2.173, 5.843, 3.461) ( 2.173, 5.843, 3.461) ( 0.00, 0.00, 0.00)
179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 22 ( 0.001, 0.003, -0.029) ( 0.002, 0.004, -0.025) ( 0.00, 0.00, 0.01)
179: bond ( -0.285, 1.036, -3.315) ( -0.285, 1.036, -3.312) ( 0.00, 0.03, 0.09)
179: angle ( 0.181, -1.068, -0.350) ( 0.182, -1.067, -0.350) ( 0.01, 0.05, 0.00)
179: strbnd ( 0.973, -1.118, 0.103) ( 0.973, -1.118, 0.103) ( 0.00, 0.00, 0.00)
179: torsion ( 0.351, -0.744, -0.263) ( 0.351, -0.744, -0.263) ( 0.00, 0.00, 0.00)
179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: vdw ( -1.220, 1.896, 3.796) ( -1.220, 1.896, 3.796) ( 0.00, 0.00, 0.00)
179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
179: 23 ( 0.003, -0.104, -0.010) ( 0.007, -0.098, -0.004) ( 0.00, 0.06, 0.01)
179: bond ( -3.127, -17.812, 3.460) ( -3.123, -17.808, 3.465) ( 0.13, 0.02, 0.13)
183: torsion ( -0.110, 0.259, 0.519) ( -0.110, 0.259, 0.520) ( 0.00, 0.00, 0.06)
183: oop ( 0.071, -0.161, -0.404) ( 0.060, -0.136, -0.340) ( 0.08, 0.40, 2.58)
183: vdw ( 1.049, -12.118, 4.931) ( 1.049, -12.118, 4.931) ( 0.03, 0.00, 0.00)
183: electro ( 0.117, -0.122, 0.045) ( 0.117, -0.122, 0.045) ( 0.00, 0.00, 0.00)
183: 7 ( -0.202, 0.557, -0.182) ( -0.197, 0.570, -0.158) ( 0.09, 0.68, 0.44)
183: bond ( 3.349, -0.633, 0.565) ( 3.354, -0.629, 0.566) ( 0.16, 0.29, 0.05)
183: angle ( -2.010, -5.848, 0.374) ( -2.008, -5.846, 0.374) ( 0.11, 0.04, 0.01)
183: strbnd ( -0.379, -1.736, 0.181) ( -0.380, -1.737, 0.181) ( 0.03, 0.03, 0.00)
183: torsion ( -0.325, 0.273, 1.507) ( -0.325, 0.273, 1.508) ( 0.00, 0.00, 0.09)
183: oop ( 0.017, -0.034, -0.134) ( 0.015, -0.028, -0.112) ( 0.00, 0.02, 0.29)
183: vdw ( -0.926, 8.721, -2.733) ( -0.925, 8.721, -2.733) ( 0.03, 0.00, 0.00)
183: electro ( 0.071, -0.184, 0.059) ( 0.071, -0.184, 0.059) ( 0.00, 0.00, 0.00)
183: 8 ( -1.891, -0.177, -0.173) ( -1.886, -0.165, -0.154) ( 0.25, 0.22, 0.33)
183: bond ( -2.335, 12.424, -4.470) ( -2.330, 12.429, -4.470) ( 0.23, 0.04, 0.02)
183: angle ( -1.627, -0.904, 0.021) ( -1.626, -0.902, 0.021) ( 0.10, 0.16, 0.00)
183: strbnd ( -5.052, -1.205, -0.263) ( -5.052, -1.206, -0.263) ( 0.00, 0.01, 0.00)
183: torsion ( -0.060, 0.134, 0.425) ( -0.060, 0.134, 0.426) ( 0.00, 0.00, 0.05)
183: oop ( 0.013, -0.035, -0.105) ( 0.011, -0.030, -0.088) ( 0.00, 0.02, 0.18)
183: vdw ( 6.553, -10.647, 4.170) ( 6.553, -10.647, 4.170) ( 0.00, 0.00, 0.00)
183: electro ( 0.618, 0.057, 0.050) ( 0.618, 0.057, 0.050) ( 0.00, 0.00, 0.00)
183: 9 ( -0.774, -1.950, -0.631) ( -0.746, -1.983, -0.746) ( 2.17, 1.69, 7.26)
183: bond ( 7.584, -6.522, 1.280) ( 7.590, -6.517, 1.281) ( 0.08, 0.07, 0.06)
183: angle ( -6.868, -3.074, 6.963) ( -6.866, -3.072, 6.964) ( 0.03, 0.07, 0.01)
183: strbnd ( -1.384, 3.697, -1.135) ( -1.385, 3.696, -1.136) ( 0.05, 0.02, 0.01)
183: torsion ( 0.914, -1.383, -5.636) ( 0.914, -1.383, -5.635) ( 0.00, 0.01, 0.01)
183: oop ( -0.133, 0.235, 0.708) ( -0.112, 0.195, 0.591) ( 0.28, 0.92, 8.29)
183: vdw ( -1.168, 4.392, -3.048) ( -1.168, 4.393, -3.048) ( 0.00, 0.00, 0.00)
183: electro ( 0.281, 0.705, 0.237) ( 0.281, 0.705, 0.237) ( 0.00, 0.00, 0.00)
183: 10 ( -0.880, -1.134, 0.021) ( -0.875, -1.120, 0.038) ( 0.42, 1.22, 0.04)
183: bond ( 2.250, -21.552, 7.812) ( 2.255, -21.547, 7.813) ( 0.22, 0.02, 0.01)
183: angle ( 0.157, 10.838, -3.791) ( 0.158, 10.840, -3.791) ( 0.02, 0.02, 0.01)
183: strbnd ( -4.774, 3.240, -1.394) ( -4.774, 3.239, -1.394) ( 0.00, 0.01, 0.00)
183: torsion ( -0.412, 1.059, 3.327) ( -0.412, 1.059, 3.328) ( 0.00, 0.02, 0.04)
183: oop ( 0.001, -0.020, -0.019) ( -0.000, -0.013, -0.004) ( 0.00, 0.01, 0.03)
183: vdw ( 1.632, 4.936, -5.898) ( 1.632, 4.937, -5.898) ( 0.01, 0.01, 0.00)
183: electro ( 0.267, 0.365, -0.016) ( 0.267, 0.365, -0.016) ( 0.00, 0.00, 0.00)
183: 11 ( -0.274, -0.454, -0.157) ( -0.317, -0.358, -0.074) ( 1.19, 4.38, 1.30)
183: bond (-16.382, -5.258, -0.908) (-16.377, -5.253, -0.907) ( 0.03, 0.09, 0.07)
183: angle (-11.115, 1.090, 2.569) (-11.112, 1.092, 2.569) ( 0.02, 0.19, 0.01)
183: strbnd ( 22.133, 1.950, 2.757) ( 22.132, 1.949, 2.757) ( 0.00, 0.03, 0.00)
183: torsion ( -0.093, 0.026, -1.627) ( -0.093, 0.026, -1.626) ( 0.00, 0.00, 0.06)
183: oop ( 0.396, -0.643, -0.208) ( 0.346, -0.553, -0.127) ( 2.00, 5.78, 1.67)
183: vdw ( 4.671, 2.284, -2.768) ( 4.672, 2.284, -2.768) ( 0.00, 0.00, 0.00)
183: electro ( 0.115, 0.097, 0.028) ( 0.115, 0.097, 0.028) ( 0.00, 0.00, 0.00)
183: 12 ( -0.438, 1.369, -0.101) ( -0.434, 1.364, -0.123) ( 0.17, 0.40, 0.22)
223/229 Test #179: test_ffmmff94_1 ..................***Timeout 1500.05 sec
# Testing MMFF94 Force Field...
ok 1 # energy
----------------------------------------------------------------------------------------
VALIDATE GRADIENTS :
ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
----------------------------------------------------------------------------------------
1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85)
bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02)
angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01)
strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00)
torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03)
oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87)
vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00)
electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00)
2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52)
bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04)
angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00)
strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00)
torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03)
oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36)
vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00)
electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00)
3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25)
bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02)
angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02)
strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00)
torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05)
oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96)
vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00)
electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00)
4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29)
bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03)
angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02)
strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00)
torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07)
oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09)
vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00)
electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00)
5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75)
bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01)
angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00)
strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01)
torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04)
oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09)
vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00)
electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00)
6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13)
bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03)
angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02)
strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00)
torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05)
oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38)
vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00)
electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00)
7 ( 0.327, -3.127, -0.353) ( 0.337, -3.117, -0.367) ( 0.32, 0.34, 0.51)
bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02)
angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02)
strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03)
torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00)
oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23)
vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00)
electro ( 1.794, -3.780, -0.070) ( 1.794, -3.780, -0.070) ( 0.00, 0.00, 0.00)
8 ( -0.966, 1.382, 0.070) ( -0.996, 1.356, 0.203) ( 2.96, 1.82, 0.93)
bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04)
angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00)
strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00)
torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01)
oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89)
vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00)
electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00)
9 ( 0.472, -1.055, -0.032) ( 0.477, -1.049, -0.027) ( 0.27, 0.54, 0.02)
bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10)
angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03)
strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02)
torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00)
oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00)
electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00)
10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31)
bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13)
angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03)
strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02)
torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01)
oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06)
vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00)
electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00)
11 ( 0.541, -0.368, -0.055) ( 0.555, -0.353, -0.089) ( 0.77, 0.55, 0.19)
bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40)
angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01)
strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02)
torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01)
oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84)
vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00)
electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00)
12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51)
bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02)
angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00)
strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00)
torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01)
oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42)
vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00)
electro ( 0.047, -1.041, 0.262) ( 0.047, -1.041, 0.262) ( 0.00, 0.00, 0.00)
13 ( 2.757, -5.629, 1.087) ( 2.764, -5.622, 1.091) ( 0.25, 0.13, 0.32)
bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01)
angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00)
strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00)
torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02)
oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00)
vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00)
electro ( 0.396, 0.611, -0.010) ( 0.396, 0.611, -0.010) ( 0.00, 0.00, 0.00)
14 ( -1.335, -2.141, 0.084) ( -1.328, -2.134, 0.089) ( 0.50, 0.31, 0.04)
bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02)
angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00)
strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00)
torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01)
oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00)
vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00)
electro ( -0.806, 0.290, -0.101) ( -0.806, 0.290, -0.101) ( 0.00, 0.00, 0.00)
15 ( 3.031, -0.230, 0.341) ( 3.037, -0.223, 0.340) ( 0.22, 0.15, 0.03)
bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01)
angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00)
strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00)
torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01)
oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00)
vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00)
electro ( 1.026, -0.090, 0.154) ( 1.026, -0.090, 0.154) ( 0.00, 0.00, 0.00)
16 ( 12.370, 1.930, 0.944) ( 12.375, 1.941, 0.966) ( 0.04, 0.55, 2.13)
bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03)
angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00)
strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00)
torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01)
oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13)
vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00)
electro ( -0.154, 1.229, -0.132) ( -0.154, 1.229, -0.132) ( 0.00, 0.00, 0.00)
17 (-13.450, 41.014, -7.667) (-13.439, 41.016, -7.711) ( 0.08, 0.00, 0.58)
bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02)
angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00)
strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00)
torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02)
oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03)
vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00)
electro ( -0.402, -1.143, -0.094) ( -0.402, -1.143, -0.094) ( 0.00, 0.00, 0.00)
18 ( 44.261, -1.248, 2.232) ( 44.256, -1.222, 2.354) ( 0.01, 2.10, 5.48)
bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01)
angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01)
strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00)
torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06)
oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85)
vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00)
electro ( -0.312, 0.403, -0.093) ( -0.312, 0.403, -0.093) ( 0.00, 0.00, 0.00)
19 ( 68.488, 18.064, -0.270) ( 68.513, 18.028, -0.566) ( 0.04, 0.20, 8.00)
bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01)
angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00)
strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00)
torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03)
oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40)
vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00)
electro ( -0.746, -0.175, 0.203) ( -0.746, -0.175, 0.203) ( 0.00, 0.00, 0.00)
20 (-65.552, 0.344, -2.838) (-65.559, 0.376, -2.670) ( 0.01, 1.10, 5.94)
bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02)
angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02)
strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00)
torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03)
oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41)
vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00)
electro ( 1.485, -0.911, 1.301) ( 1.485, -0.911, 1.301) ( 0.00, 0.00, 0.00)
21 (-46.009, -33.491, 1.964) (-46.011, -33.467, 2.085) ( 0.00, 0.07, 6.12)
bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02)
angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01)
strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01)
torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00)
oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29)
vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00)
electro ( -5.357, -0.507, 0.512) ( -5.357, -0.507, 0.512) ( 0.00, 0.00, 0.00)
22 ( -3.034, 3.423, -0.273) ( -3.032, 3.427, -0.272) ( 0.09, 0.12, 0.01)
bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01)
angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01)
strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00)
torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00)
electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00)
23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06)
bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03)
angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00)
strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00)
torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00)
oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06)
vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00)
electro ( -0.799, -0.659, -0.215) ( -0.799, -0.659, -0.215) ( 0.00, 0.00, 0.00)
24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05)
bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00)
angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02)
strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00)
torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10)
bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00)
angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01)
strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00)
torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00)
oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00)
electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02)
bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11)
angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00)
strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00)
torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00)
oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01)
bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00)
angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02)
strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00)
torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01)
bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00)
angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00)
strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00)
torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03)
bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02)
angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01)
strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00)
torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00)
electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03)
bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16)
angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01)
strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00)
torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00)
oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01)
bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09)
angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01)
strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00)
torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00)
electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01)
bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00)
angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02)
strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00)
torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02)
bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20)
angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00)
strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00)
torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02)
bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16)
angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01)
strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00)
torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00)
electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04)
bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00)
angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00)
strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00)
torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00)
oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00)
vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00)
electro ( 0.674, 0.126, 0.022) ( 0.674, 0.126, 0.022) ( 0.00, 0.00, 0.00)
36 ( -1.808, 0.308, -0.348) ( -1.805, 0.309, -0.348) ( 0.20, 0.02, 0.00)
bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01)
angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00)
strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00)
torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00)
oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00)
vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00)
electro ( 0.777, -0.150, 0.089) ( 0.777, -0.150, 0.089) ( 0.00, 0.00, 0.00)
37 ( -1.444, 1.619, -0.423) ( -1.443, 1.622, -0.422) ( 0.07, 0.20, 0.08)
bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01)
angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00)
strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00)
torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00)
oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00)
vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00)
electro ( -0.014, -0.594, 0.068) ( -0.014, -0.594, 0.068) ( 0.00, 0.00, 0.00)
38 ( 0.288, 1.218, -0.020) ( 0.290, 1.221, -0.017) ( 0.05, 0.25, 0.01)
bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00)
angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00)
strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00)
torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01)
oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00)
vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00)
electro ( -1.298, 1.817, -0.456) ( -1.298, 1.817, -0.456) ( 0.00, 0.00, 0.00)
39 ( 4.199, -12.580, 1.746) ( 4.207, -12.584, 1.687) ( 0.18, 0.03, 3.36)
bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01)
angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00)
strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00)
torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02)
oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50)
vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00)
electro ( -6.258, 3.484, -0.293) ( -6.258, 3.484, -0.293) ( 0.00, 0.00, 0.00)
ok 2 # gradients
ok 3 # energy
----------------------------------------------------------------------------------------
VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr
ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
----------------------------------------------------------------------------------------
1 ( 0.018, -0.341, -0.002) ( 0.027, -0.334, -0.000) ( 0.02, 0.23, 0.00)
bond ( 5.237, 0.172, 1.390) ( 5.245, 0.178, 1.391) ( 0.15, 0.09, 0.04)
angle ( -3.469, 1.277, -0.875) ( -3.468, 1.279, -0.875) ( 0.03, 0.14, 0.01)
strbnd ( 1.478, 0.534, 0.407) ( 1.477, 0.533, 0.407) ( 0.04, 0.03, 0.00)
torsion ( -0.001, -0.000, 0.002) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.604, -0.435, -0.173) ( -0.604, -0.435, -0.173) ( 0.00, 0.00, 0.00)
electro ( -2.623, -1.889, -0.753) ( -2.623, -1.889, -0.753) ( 0.00, 0.00, 0.00)
2 ( -0.035, 0.614, -0.000) ( -0.026, 0.621, 0.002) ( 0.03, 0.42, 0.00)
bond ( -4.097, 4.193, -0.946) ( -4.089, 4.199, -0.946) ( 0.20, 0.13, 0.06)
angle ( 6.070, -3.235, 1.494) ( 6.071, -3.233, 1.494) ( 0.02, 0.06, 0.02)
strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00)
torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00)
vdw ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
3 ( 0.063, 0.140, 0.024) ( 0.065, 0.142, 0.025) ( 0.01, 0.04, 0.00)
bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00)
angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00)
strbnd ( -0.382, -0.759, -0.125) ( -0.382, -0.759, -0.125) ( 0.00, 0.00, 0.00)
torsion ( -0.001, -0.000, 0.003) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.717, -0.020, -0.190) ( -0.717, -0.020, -0.190) ( 0.00, 0.00, 0.00)
electro ( -1.101, 0.024, -0.290) ( -1.101, 0.024, -0.290) ( 0.00, 0.00, 0.00)
4 ( -0.062, 0.129, -0.016) ( -0.061, 0.132, -0.016) ( 0.01, 0.04, 0.00)
bond ( 1.259, -2.407, 0.256) ( 1.260, -2.404, 0.256) ( 0.06, 0.12, 0.00)
angle ( 2.423, 1.342, 0.683) ( 2.423, 1.343, 0.683) ( 0.02, 0.01, 0.00)
strbnd ( -0.083, 0.405, -0.009) ( -0.083, 0.405, -0.009) ( 0.00, 0.00, 0.00)
torsion ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00)
vdw ( -2.868, -0.122, -0.761) ( -2.868, -0.122, -0.761) ( 0.00, 0.00, 0.00)
electro ( -0.793, 0.911, -0.180) ( -0.793, 0.911, -0.180) ( 0.00, 0.00, 0.00)
5 ( 0.040, -0.110, 0.006) ( 0.041, -0.107, 0.006) ( 0.01, 0.03, 0.00)
bond ( -0.396, 0.799, -0.079) ( -0.395, 0.802, -0.079) ( 0.03, 0.24, 0.00)
angle ( -2.535, -1.318, -0.711) ( -2.535, -1.318, -0.711) ( 0.02, 0.01, 0.00)
strbnd ( 0.514, -0.809, 0.110) ( 0.514, -0.809, 0.110) ( 0.00, 0.00, 0.00)
torsion ( 0.000, 0.000, -0.002) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.567, -0.187, 0.144) ( 0.567, -0.187, 0.144) ( 0.00, 0.00, 0.00)
electro ( 1.889, 1.405, 0.544) ( 1.889, 1.405, 0.544) ( 0.00, 0.00, 0.00)
6 ( 0.390, -0.270, 0.111) ( 0.397, -0.259, 0.113) ( 0.24, 0.29, 0.02)
bond ( -3.396, -4.839, -1.050) ( -3.390, -4.829, -1.049) ( 0.15, 0.21, 0.05)
angle ( -3.250, 2.439, -0.769) ( -3.249, 2.440, -0.768) ( 0.03, 0.02, 0.06)
strbnd ( 0.484, 0.974, 0.159) ( 0.484, 0.974, 0.159) ( 0.00, 0.00, 0.00)
torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00)
electro ( 3.577, 0.972, 0.975) ( 3.577, 0.972, 0.975) ( 0.00, 0.00, 0.00)
7 ( -0.447, -0.202, -0.130) ( -0.443, -0.195, -0.129) ( 0.18, 0.16, 0.01)
bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00)
angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00)
strbnd ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00)
electro ( -0.949, -1.423, -0.296) ( -0.949, -1.423, -0.296) ( 0.00, 0.00, 0.00)
ok 4 # gradients
ok 5 # energy
----------------------------------------------------------------------------------------
VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr
ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
----------------------------------------------------------------------------------------
1 ( -0.124, 0.344, -0.637) ( -0.119, 0.347, -0.633) ( 0.06, 0.09, 0.26)
bond ( 4.786, 0.643, -1.120) ( 4.790, 0.648, -1.116) ( 0.08, 0.30, 0.40)
angle ( -4.248, -1.205, 2.065) ( -4.246, -1.204, 2.067) ( 0.04, 0.13, 0.09)
strbnd ( 1.309, 0.175, -0.296) ( 1.308, 0.175, -0.297) ( 0.05, 0.01, 0.02)
torsion ( 0.038, -0.180, 0.270) ( 0.038, -0.180, 0.270) ( 0.00, 0.00, 0.00)
oop ( -0.000, 0.019, 0.011) ( -0.000, 0.016, 0.009) ( 0.00, 0.01, 0.00)
vdw ( -0.992, 0.534, -0.937) ( -0.992, 0.534, -0.937) ( 0.00, 0.00, 0.00)
electro ( -1.018, 0.358, -0.630) ( -1.018, 0.358, -0.630) ( 0.00, 0.00, 0.00)
2 ( 0.112, -0.042, 0.049) ( 0.120, -0.042, 0.054) ( 0.08, 0.00, 0.03)
bond ( -6.313, 3.829, -6.633) ( -6.307, 3.832, -6.625) ( 0.09, 0.07, 0.12)
angle ( 14.795, 1.490, -2.461) ( 14.798, 1.491, -2.460) ( 0.02, 0.05, 0.06)
strbnd ( -8.362, -5.365, 9.214) ( -8.362, -5.366, 9.212) ( 0.01, 0.01, 0.02)
torsion ( -0.008, -0.021, -0.086) ( -0.008, -0.021, -0.086) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.026, 0.015) ( 0.000, 0.022, 0.012) ( 0.00, 0.01, 0.00)
vdw ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
3 ( -0.084, -0.011, 0.022) ( -0.082, -0.014, 0.025) ( 0.02, 0.00, 0.01)
bond ( -1.795, -1.762, 3.022) ( -1.793, -1.760, 3.028) ( 0.11, 0.11, 0.18)
angle ( -8.883, 2.272, -3.938) ( -8.882, 2.272, -3.938) ( 0.01, 0.00, 0.00)
strbnd ( 5.080, 5.487, -9.440) ( 5.080, 5.487, -9.440) ( 0.00, 0.00, 0.00)
torsion ( 0.000, -0.052, -0.030) ( 0.000, -0.052, -0.030) ( 0.00, 0.00, 0.00)
oop ( -0.000, 0.025, 0.014) ( -0.000, 0.020, 0.012) ( 0.00, 0.01, 0.00)
vdw ( 2.113, 0.148, -0.250) ( 2.113, 0.148, -0.250) ( 0.00, 0.00, 0.00)
electro ( 3.400, -6.130, 10.644) ( 3.400, -6.130, 10.644) ( 0.00, 0.00, 0.00)
4 ( -0.053, -0.027, 0.018) ( -0.044, 0.028, 0.054) ( 0.05, 0.15, 0.06)
bond ( 1.797, -0.285, 0.335) ( 1.804, -0.284, 0.341) ( 0.39, 0.05, 0.18)
angle ( -6.314, 1.453, -2.828) ( -6.313, 1.453, -2.827) ( 0.03, 0.02, 0.04)
strbnd ( 0.607, -1.012, 1.791) ( 0.607, -1.012, 1.791) ( 0.01, 0.01, 0.02)
torsion ( 0.002, 0.484, 0.279) ( 0.002, 0.484, 0.279) ( 0.00, 0.02, 0.00)
oop ( 0.001, -0.313, -0.179) ( 0.001, -0.260, -0.148) ( 0.00, 1.66, 0.54)
vdw ( 3.855, -0.353, 0.619) ( 3.855, -0.353, 0.619) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
5 ( 0.018, 0.028, -0.035) ( 0.020, 0.006, -0.045) ( 0.00, 0.06, 0.03)
bond ( -2.157, -2.229, 3.948) ( -2.156, -2.228, 3.951) ( 0.04, 0.04, 0.08)
angle ( -0.484, 0.182, -0.161) ( -0.483, 0.182, -0.161) ( 0.03, 0.00, 0.00)
strbnd ( 0.577, 0.505, -0.902) ( 0.577, 0.505, -0.902) ( 0.00, 0.00, 0.00)
torsion ( -0.003, -0.213, -0.121) ( -0.003, -0.213, -0.121) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.125, 0.071) ( 0.000, 0.102, 0.058) ( 0.00, 0.29, 0.09)
vdw ( 1.088, -0.556, 0.972) ( 1.088, -0.556, 0.972) ( 0.00, 0.00, 0.00)
electro ( 0.996, 2.213, -3.840) ( 0.996, 2.213, -3.840) ( 0.00, 0.00, 0.00)
6 ( 0.021, 0.003, -0.007) ( 0.026, -0.014, -0.016) ( 0.01, 0.01, 0.01)
bond ( 3.250, 0.122, -0.167) ( 3.255, 0.122, -0.167) ( 0.15, 0.00, 0.00)
angle ( 0.458, -3.605, 6.307) ( 0.458, -3.605, 6.308) ( 0.00, 0.00, 0.01)
strbnd ( -0.266, -0.042, 0.065) ( -0.266, -0.042, 0.065) ( 0.00, 0.00, 0.00)
torsion ( 0.001, -0.156, -0.091) ( 0.001, -0.156, -0.091) ( 0.00, 0.00, 0.00)
oop ( -0.001, 0.118, 0.067) ( -0.001, 0.101, 0.058) ( 0.00, 0.20, 0.07)
vdw ( -0.044, 0.008, -0.015) ( -0.044, 0.008, -0.015) ( 0.00, 0.00, 0.00)
electro ( -3.378, 3.559, -6.174) ( -3.378, 3.559, -6.174) ( 0.00, 0.00, 0.00)
7 ( -0.050, -0.182, 0.030) ( -0.049, -0.179, 0.030) ( 0.00, 0.06, 0.00)
bond ( 0.021, 0.069, -0.002) ( 0.021, 0.073, -0.002) ( 0.00, 0.02, 0.00)
angle ( 1.553, -0.437, 0.860) ( 1.553, -0.437, 0.860) ( 0.03, 0.00, 0.04)
strbnd ( 0.368, 0.645, -0.047) ( 0.368, 0.645, -0.047) ( 0.00, 0.00, 0.00)
torsion ( -0.015, 0.001, -0.149) ( -0.015, 0.001, -0.149) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.977, -0.460, -0.633) ( -1.977, -0.460, -0.633) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
8 ( -0.053, 0.067, 0.183) ( -0.052, 0.068, 0.186) ( 0.00, 0.01, 0.05)
bond ( 0.017, -0.029, -0.055) ( 0.018, -0.028, -0.053) ( 0.00, 0.00, 0.01)
angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01)
strbnd ( 0.370, -0.276, -0.582) ( 0.370, -0.276, -0.582) ( 0.00, 0.00, 0.00)
torsion ( -0.016, 0.130, -0.075) ( -0.016, 0.130, -0.075) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.992, 0.775, 0.081) ( -1.992, 0.775, 0.081) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
9 ( 0.179, -0.202, 0.342) ( 0.180, -0.201, 0.344) ( 0.02, 0.02, 0.08)
bond ( 0.367, -0.375, 0.641) ( 0.368, -0.374, 0.643) ( 0.02, 0.03, 0.13)
angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01)
strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00)
torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00)
oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
ok 6 # gradients
ok 7 # energy
----------------------------------------------------------------------------------------
VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr
ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
----------------------------------------------------------------------------------------
1 ( 0.431, 0.382, 0.004) ( 0.436, 0.388, 0.009) ( 0.22, 0.23, 0.00)
bond ( -4.893, 2.856, -3.005) ( -4.889, 2.861, -3.000) ( 0.09, 0.16, 0.15)
angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06)
strbnd ( 0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04)
torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00)
electro ( -2.279, 0.731, -1.001) ( -2.279, 0.731, -1.001) ( 0.00, 0.00, 0.00)
2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62)
bond ( 7.306, -2.470, 3.157) ( 7.312, -2.468, 3.158) ( 0.07, 0.08, 0.02)
angle ( 2.892, 8.647, -4.003) ( 2.893, 8.648, -4.002) ( 0.01, 0.02, 0.01)
strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00)
torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01)
oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48)
vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02)
bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00)
angle ( -5.704, 0.511, -1.299) ( -5.703, 0.511, -1.299) ( 0.01, 0.00, 0.04)
strbnd ( -0.435, 0.449, -0.226) ( -0.435, 0.449, -0.226) ( 0.00, 0.00, 0.00)
torsion ( -0.156, -0.037, 0.231) ( -0.156, -0.037, 0.231) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 6.326, -2.115, 0.844) ( 6.326, -2.115, 0.844) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
4 ( -0.154, -0.035, 0.283) ( -0.151, -0.034, 0.284) ( 0.04, 0.00, 0.03)
bond ( -0.518, -0.212, 0.225) ( -0.515, -0.211, 0.226) ( 0.13, 0.01, 0.01)
angle ( 0.309, -0.045, 0.666) ( 0.310, -0.044, 0.666) ( 0.01, 0.00, 0.03)
strbnd ( -0.108, 0.417, -0.398) ( -0.108, 0.418, -0.398) ( 0.00, 0.00, 0.00)
torsion ( -0.012, -0.211, -0.225) ( -0.012, -0.211, -0.225) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.175, 0.014, 0.016) ( 0.175, 0.014, 0.016) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
5 ( -0.220, -0.180, -0.107) ( -0.219, -0.179, -0.104) ( 0.01, 0.01, 0.04)
bond ( 0.005, -0.076, -0.456) ( 0.005, -0.076, -0.453) ( 0.00, 0.00, 0.15)
angle ( -1.188, -0.996, 0.154) ( -1.187, -0.996, 0.154) ( 0.05, 0.05, 0.00)
strbnd ( -0.441, 0.249, -0.473) ( -0.441, 0.249, -0.473) ( 0.00, 0.00, 0.00)
torsion ( 0.429, 0.568, -0.091) ( 0.429, 0.568, -0.091) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.975, 0.076, 0.758) ( 0.975, 0.076, 0.758) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
6 ( 0.815, 1.141, -0.215) ( 0.856, 1.101, -0.316) ( 3.35, 3.49, 2.17)
bond ( -0.770, -0.798, 0.110) ( -0.761, -0.793, 0.112) ( 0.74, 0.41, 0.02)
angle ( -6.533, -4.058, -0.587) ( -6.531, -4.056, -0.587) ( 0.02, 0.05, 0.02)
strbnd ( 13.048, 4.199, 2.149) ( 13.046, 4.199, 2.149) ( 0.02, 0.01, 0.01)
torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01)
oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20)
vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
7 ( -0.169, -0.110, -0.044) ( -0.176, -0.088, 0.004) ( 0.13, 0.25, 0.21)
bond ( -1.232, 0.565, -0.626) ( -1.226, 0.566, -0.625) ( 0.52, 0.08, 0.10)
angle ( -0.414, -0.699, 0.179) ( -0.414, -0.698, 0.179) ( 0.01, 0.04, 0.00)
strbnd ( -1.351, 0.487, -0.628) ( -1.351, 0.487, -0.628) ( 0.01, 0.00, 0.00)
torsion ( -0.063, 0.092, 0.208) ( -0.063, 0.092, 0.208) ( 0.00, 0.00, 0.00)
oop ( 0.065, -0.095, -0.213) ( 0.051, -0.074, -0.167) ( 0.09, 0.19, 0.98)
vdw ( -0.079, 0.007, -0.027) ( -0.079, 0.007, -0.027) ( 0.00, 0.00, 0.00)
electro ( 2.906, -0.466, 1.064) ( 2.906, -0.466, 1.064) ( 0.00, 0.00, 0.00)
8 ( -0.035, -0.388, 0.541) ( -0.043, -0.371, 0.574) ( 0.03, 0.66, 1.76)
bond ( 0.028, -0.862, 0.394) ( 0.028, -0.860, 0.395) ( 0.00, 0.24, 0.02)
angle ( 8.772, 1.272, 2.136) ( 8.772, 1.272, 2.136) ( 0.01, 0.00, 0.00)
strbnd ( -0.253, 1.856, -0.912) ( -0.253, 1.856, -0.912) ( 0.00, 0.00, 0.00)
torsion ( 0.061, -0.089, -0.197) ( 0.061, -0.089, -0.197) ( 0.00, 0.00, 0.00)
oop ( 0.065, -0.096, -0.213) ( 0.055, -0.081, -0.181) ( 0.06, 0.14, 0.68)
vdw ( -8.081, -2.204, -0.604) ( -8.081, -2.204, -0.604) ( 0.00, 0.00, 0.00)
electro ( -0.627, -0.265, -0.063) ( -0.627, -0.265, -0.063) ( 0.00, 0.00, 0.00)
ok 8 # gradients
ok 9 # energy
----------------------------------------------------------------------------------------
VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr
ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
----------------------------------------------------------------------------------------
1 ( 6.021, -8.841, 15.336) ( 6.025, -8.837, 15.339) ( 0.07, 0.04, 0.02)
bond ( 13.697, -19.381, 33.622) ( 13.700, -19.379, 33.624) ( 0.02, 0.02, 0.01)
angle ( -4.188, 5.759, -9.944) ( -4.187, 5.761, -9.942) ( 0.03, 0.02, 0.02)
strbnd ( -3.294, 4.646, -8.104) ( -3.295, 4.645, -8.105) ( 0.02, 0.01, 0.01)
torsion ( -0.194, 0.135, -0.238) ( -0.194, 0.135, -0.238) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
2 ( -9.933, -2.704, 4.639) ( -9.929, -2.699, 4.644) ( 0.04, 0.19, 0.11)
bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00)
angle ( -5.431, -2.186, 3.739) ( -5.429, -2.184, 3.741) ( 0.03, 0.08, 0.04)
strbnd ( 4.098, -2.031, 3.530) ( 4.097, -2.031, 3.529) ( 0.04, 0.02, 0.01)
torsion ( 0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
3 ( 3.813, 8.396, 5.795) ( 3.819, 8.400, 5.800) ( 0.14, 0.05, 0.09)
bond ( 4.362, 12.392, -0.017) ( 4.366, 12.395, -0.013) ( 0.09, 0.03, 0.01)
angle ( 3.888, 4.351, 3.744) ( 3.890, 4.353, 3.746) ( 0.05, 0.04, 0.04)
strbnd ( 0.568, -4.531, 3.529) ( 0.568, -4.532, 3.529) ( 0.03, 0.03, 0.01)
torsion ( 0.479, -0.170, 0.882) ( 0.479, -0.170, 0.882) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
4 ( 3.726, -9.185, -4.409) ( 3.731, -9.180, -4.405) ( 0.14, 0.05, 0.09)
bond ( 4.377, -6.197, -10.754) ( 4.381, -6.194, -10.751) ( 0.09, 0.06, 0.03)
angle ( 3.836, -5.397, -1.958) ( 3.837, -5.396, -1.956) ( 0.05, 0.03, 0.09)
strbnd ( 0.555, -0.774, 5.727) ( 0.555, -0.774, 5.725) ( 0.03, 0.04, 0.02)
torsion ( 0.478, -0.675, 0.585) ( 0.478, -0.675, 0.585) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
5 ( -2.313, 28.066, 0.105) ( -2.312, 28.068, 0.106) ( 0.04, 0.01, 0.01)
bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00)
angle ( 1.760, 0.623, -0.007) ( 1.760, 0.623, -0.006) ( 0.03, 0.00, 0.00)
strbnd ( -1.908, -0.349, 0.000) ( -1.908, -0.349, 0.000) ( 0.00, 0.00, 0.00)
torsion ( -0.000, 0.000, 0.152) ( 0.000, 0.000, 0.152) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
6 ( -9.233, -13.275, 23.034) ( -9.232, -13.274, 23.036) ( 0.01, 0.01, 0.01)
bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01)
angle ( 1.828, -0.303, 0.571) ( 1.829, -0.302, 0.572) ( 0.02, 0.01, 0.01)
strbnd ( -1.910, 0.171, -0.295) ( -1.910, 0.171, -0.295) ( 0.00, 0.00, 0.00)
torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
7 ( -2.162, -14.129, -24.316) ( -2.161, -14.129, -24.314) ( 0.04, 0.01, 0.01)
bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01)
angle ( 1.840, -0.299, -0.578) ( 1.840, -0.299, -0.578) ( 0.02, 0.01, 0.01)
strbnd ( -1.909, 0.172, 0.297) ( -1.909, 0.172, 0.297) ( 0.00, 0.00, 0.00)
torsion ( -0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
8 ( 27.568, -1.841, -1.569) ( 27.570, -1.840, -1.569) ( 0.01, 0.04, 0.04)
bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00)
angle ( -0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00)
strbnd ( 0.304, 1.915, -0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00)
torsion ( -0.000, -0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
9 (-11.584, 11.851, 21.981) (-11.583, 11.852, 21.983) ( 0.01, 0.01, 0.01)
bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01)
angle ( -0.885, -1.619, 0.574) ( -0.885, -1.619, 0.574) ( 0.03, 0.02, 0.01)
strbnd ( 0.798, 1.743, -0.296) ( 0.798, 1.743, -0.296) ( 0.00, 0.00, 0.00)
torsion ( -0.382, 0.135, -0.234) ( -0.382, 0.135, -0.234) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
10 (-10.930, 9.420, -22.678) (-10.929, 9.421, -22.676) ( 0.01, 0.01, 0.01)
bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01)
angle ( -0.882, -1.631, -0.581) ( -0.882, -1.630, -0.581) ( 0.03, 0.02, 0.01)
strbnd ( 0.799, 1.742, 0.299) ( 0.799, 1.742, 0.299) ( 0.00, 0.00, 0.00)
torsion ( 0.001, -0.000, -0.001) ( 0.001, -0.000, -0.001) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
11 ( 27.570, 2.262, 0.809) ( 27.573, 2.263, 0.809) ( 0.01, 0.03, 0.05)
bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00)
angle ( 0.001, 0.926, 1.618) ( 0.001, 0.926, 1.618) ( 0.00, 0.04, 0.03)
strbnd ( 0.305, -0.958, -1.660) ( 0.305, -0.958, -1.660) ( 0.00, 0.00, 0.00)
torsion ( -0.000, 0.407, -0.235) ( -0.000, 0.407, -0.235) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
12 (-10.972, 14.917, -19.519) (-10.971, 14.918, -19.517) ( 0.01, 0.01, 0.01)
bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01)
angle ( -0.889, 1.308, 1.118) ( -0.889, 1.309, 1.119) ( 0.03, 0.03, 0.02)
strbnd ( 0.798, -1.129, -1.364) ( 0.798, -1.129, -1.364) ( 0.00, 0.00, 0.00)
torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
13 (-11.601, -24.965, 0.763) (-11.600, -24.963, 0.763) ( 0.01, 0.01, 0.05)
bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00)
angle ( -0.888, 0.315, 1.704) ( -0.887, 0.315, 1.705) ( 0.03, 0.00, 0.03)
strbnd ( 0.799, -0.614, -1.659) ( 0.799, -0.614, -1.659) ( 0.00, 0.00, 0.00)
torsion ( -0.381, 0.135, -0.233) ( -0.381, 0.135, -0.233) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
ok 10 # gradients
ok 11 # energy
----------------------------------------------------------------------------------------
VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr
ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
----------------------------------------------------------------------------------------
1 (-94.849, 134.077, -232.261) (-94.840, 134.085, -232.257) ( 0.01, 0.01, 0.00)
bond (-98.615, 139.541, -241.698) (-98.607, 139.548, -241.694) ( 0.01, 0.01, 0.00)
angle (-17.077, 24.042, -41.606) (-17.076, 24.043, -41.605) ( 0.01, 0.00, 0.00)
strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00)
torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20)
bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00)
angle ( -7.067, -9.049, 15.613) ( -7.066, -9.047, 15.614) ( 0.02, 0.02, 0.01)
strbnd (-54.347, 8.796, -15.254) (-54.349, 8.796, -15.255) ( 0.00, 0.00, 0.00)
torsion ( 0.000, 0.001, -0.000) ( 0.000, 0.001, -0.000) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
3 (-92.994, -251.370, -1.993) (-92.989, -251.361, -1.989) ( 0.01, 0.00, 0.20)
bond (-108.221, -305.529, -0.016) (-108.218, -305.520, -0.013) ( 0.00, 0.00, 0.00)
angle ( 10.871, 3.619, 15.618) ( 10.872, 3.621, 15.619) ( 0.01, 0.04, 0.01)
strbnd ( 9.840, 54.186, -15.254) ( 9.840, 54.184, -15.254) ( 0.00, 0.00, 0.00)
torsion ( 0.001, -0.000, 0.003) ( 0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
4 (-92.879, 127.455, 216.653) (-92.874, 127.461, 216.661) ( 0.01, 0.00, 0.00)
bond (-107.982, 152.791, 264.561) (-107.978, 152.795, 264.568) ( 0.00, 0.00, 0.00)
angle ( 10.825, -15.317, 4.617) ( 10.827, -15.315, 4.619) ( 0.01, 0.01, 0.03)
strbnd ( 9.798, -13.878, -54.515) ( 9.798, -13.878, -54.516) ( 0.00, 0.00, 0.00)
torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
5 ( 14.020, 33.684, -0.046) ( 14.021, 33.686, -0.046) ( 0.01, 0.01, 0.00)
bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00)
angle ( 2.316, 0.820, -0.007) ( 2.316, 0.820, -0.006) ( 0.02, 0.00, 0.00)
strbnd ( 13.869, 5.072, 0.000) ( 13.869, 5.072, 0.000) ( 0.00, 0.00, 0.00)
torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
6 ( 7.090, -16.075, 27.884) ( 7.091, -16.074, 27.886) ( 0.01, 0.01, 0.01)
bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01)
angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01)
strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00)
torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
7 ( 14.159, -16.794, -29.238) ( 14.160, -16.793, -29.236) ( 0.01, 0.01, 0.01)
bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01)
angle ( 2.378, -0.394, -0.743) ( 2.378, -0.394, -0.742) ( 0.02, 0.01, 0.01)
strbnd ( 13.873, -2.530, -4.384) ( 13.873, -2.530, -4.384) ( 0.00, 0.00, 0.00)
torsion ( 0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05)
bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00)
angle ( -0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00)
strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00)
torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
9 (-19.291, -2.738, 27.067) (-19.291, -2.737, 27.069) ( 0.00, 0.04, 0.01)
bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01)
angle ( -1.157, -2.100, 0.740) ( -1.157, -2.099, 0.740) ( 0.03, 0.02, 0.01)
strbnd ( -7.020, -12.229, 4.389) ( -7.020, -12.229, 4.389) ( 0.00, 0.00, 0.00)
torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
10 (-19.016, -5.032, -27.526) (-19.015, -5.031, -27.524) ( 0.00, 0.02, 0.01)
bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01)
angle ( -1.152, -2.108, -0.747) ( -1.152, -2.107, -0.746) ( 0.03, 0.02, 0.01)
strbnd ( -7.016, -12.234, -4.385) ( -7.016, -12.234, -4.385) ( 0.00, 0.00, 0.00)
torsion ( 0.001, -0.000, -0.000) ( 0.001, -0.000, -0.000) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
11 ( 27.424, 10.493, 15.999) ( 27.427, 10.494, 16.000) ( 0.01, 0.01, 0.00)
bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00)
angle ( 0.001, 1.221, 2.128) ( 0.001, 1.221, 2.129) ( 0.00, 0.03, 0.02)
strbnd ( 0.159, 7.384, 12.785) ( 0.159, 7.384, 12.785) ( 0.00, 0.00, 0.00)
torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02)
bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01)
angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01)
strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00)
torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
13 (-19.294, -22.069, 15.940) (-19.293, -22.066, 15.940) ( 0.00, 0.01, 0.00)
bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00)
angle ( -1.157, 0.410, 2.200) ( -1.157, 0.410, 2.200) ( 0.03, 0.00, 0.02)
strbnd ( -7.007, 2.322, 12.788) ( -7.007, 2.322, 12.788) ( 0.00, 0.00, 0.00)
torsion ( 0.002, -0.001, 0.001) ( 0.002, -0.001, 0.001) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
ok 12 # gradients
ok 13 # energy
----------------------------------------------------------------------------------------
VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr
ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
----------------------------------------------------------------------------------------
1 ( 0.188, -0.341, -0.447) ( 0.196, -0.337, -0.439) ( 0.15, 0.15, 0.35)
bond ( 12.215, -2.444, -2.026) ( 12.221, -2.440, -2.025) ( 0.05, 0.20, 0.04)
angle ( 1.031, 1.567, 0.419) ( 1.033, 1.568, 0.419) ( 0.17, 0.09, 0.01)
strbnd ( -0.276, 0.595, 0.200) ( -0.276, 0.595, 0.200) ( 0.00, 0.01, 0.00)
torsion ( 0.026, -0.060, 0.134) ( 0.026, -0.060, 0.135) ( 0.00, 0.00, 0.02)
oop ( -0.003, 0.011, -0.034) ( -0.003, 0.009, -0.028) ( 0.00, 0.00, 0.02)
vdw (-13.301, 0.238, 1.219) (-13.301, 0.238, 1.219) ( 0.00, 0.00, 0.00)
electro ( 0.497, -0.246, -0.360) ( 0.497, -0.246, -0.360) ( 0.00, 0.00, 0.00)
2 ( 0.154, -0.533, 0.257) ( 0.159, -0.515, 0.227) ( 0.07, 0.95, 0.78)
bond ( 8.668, -9.202, -3.657) ( 8.674, -9.197, -3.657) ( 0.06, 0.06, 0.02)
angle ( 1.060, -2.236, -0.846) ( 1.061, -2.234, -0.846) ( 0.15, 0.07, 0.02)
strbnd ( -2.306, -0.145, 0.209) ( -2.306, -0.145, 0.209) ( 0.01, 0.00, 0.00)
torsion ( -0.009, -0.028, 0.128) ( -0.009, -0.028, 0.129) ( 0.00, 0.00, 0.02)
oop ( 0.014, -0.067, 0.198) ( 0.012, -0.056, 0.166) ( 0.00, 0.08, 0.65)
vdw ( -6.352, 11.522, 4.701) ( -6.352, 11.522, 4.701) ( 0.00, 0.00, 0.00)
electro ( -0.922, -0.376, -0.475) ( -0.922, -0.376, -0.475) ( 0.00, 0.00, 0.00)
3 ( -0.038, -0.435, 0.232) ( -0.028, -0.444, 0.280) ( 0.04, 0.40, 1.12)
bond ( -6.462, -14.039, -4.598) ( -6.457, -14.034, -4.597) ( 0.08, 0.04, 0.02)
angle ( 4.729, 7.796, 2.474) ( 4.731, 7.798, 2.474) ( 0.04, 0.02, 0.01)
strbnd ( 3.737, -3.706, -1.522) ( 3.737, -3.707, -1.522) ( 0.00, 0.00, 0.00)
torsion ( 0.300, -2.114, 5.663) ( 0.300, -2.114, 5.664) ( 0.00, 0.01, 0.02)
oop ( -0.022, 0.095, -0.277) ( -0.019, 0.079, -0.231) ( 0.01, 0.15, 1.28)
vdw ( -2.173, 13.069, 0.311) ( -2.172, 13.069, 0.311) ( 0.01, 0.00, 0.00)
electro ( -0.148, -1.535, -1.819) ( -0.148, -1.535, -1.819) ( 0.00, 0.00, 0.00)
4 ( 0.395, 0.197, 0.303) ( 0.400, 0.409, 0.172) ( 0.21, 4.17, 3.96)
bond ( -4.734, 2.347, 1.095) ( -4.729, 2.352, 1.096) ( 0.11, 0.20, 0.07)
angle (-10.062, -2.611, 4.140) (-10.060, -2.609, 4.140) ( 0.02, 0.07, 0.01)
strbnd ( 3.811, 0.602, 0.274) ( 3.811, 0.601, 0.274) ( 0.00, 0.01, 0.00)
torsion ( -0.109, 2.386, -1.969) ( -0.109, 2.387, -1.968) ( 0.00, 0.01, 0.06)
oop ( 0.013, -1.116, 0.755) ( 0.011, -0.910, 0.622) ( 0.00, 18.44, 10.07)
vdw ( 9.138, -2.304, -5.262) ( 9.139, -2.304, -5.262) ( 0.00, 0.00, 0.00)
electro ( 2.337, 0.892, 1.269) ( 2.337, 0.892, 1.269) ( 0.00, 0.00, 0.00)
5 ( 0.329, -0.092, -0.786) ( 0.325, -0.035, -0.926) ( 0.14, 0.53, 10.94)
bond ( -9.877, 12.321, 6.024) ( -9.872, 12.326, 6.025) ( 0.05, 0.04, 0.01)
angle ( 0.777, -3.545, -1.191) ( 0.779, -3.544, -1.191) ( 0.13, 0.04, 0.02)
strbnd ( 3.218, 2.140, 0.609) ( 3.218, 2.140, 0.609) ( 0.01, 0.01, 0.00)
torsion ( 0.010, 0.739, -2.169) ( 0.010, 0.739, -2.168) ( 0.00, 0.01, 0.06)
oop ( 0.069, -0.304, 0.854) ( 0.058, -0.253, 0.713) ( 0.08, 1.53, 12.07)
vdw ( 4.433, -11.904, -4.594) ( 4.433, -11.904, -4.594) ( 0.00, 0.00, 0.00)
electro ( 1.700, 0.460, -0.319) ( 1.700, 0.460, -0.319) ( 0.00, 0.00, 0.00)
6 ( 0.290, 0.013, -0.920) ( 0.298, 0.013, -0.902) ( 0.24, 0.00, 1.63)
bond ( 10.935, 11.123, 2.675) ( 10.940, 11.128, 2.676) ( 0.05, 0.04, 0.03)
angle ( -1.841, 0.246, 0.285) ( -1.839, 0.247, 0.285) ( 0.09, 0.04, 0.01)
strbnd ( -0.658, 0.437, 0.063) ( -0.658, 0.437, 0.063) ( 0.01, 0.01, 0.00)
torsion ( -0.004, 0.151, -0.129) ( -0.004, 0.151, -0.128) ( 0.00, 0.00, 0.02)
oop ( -0.010, 0.040, -0.102) ( -0.008, 0.034, -0.087) ( 0.00, 0.03, 0.16)
vdw ( -7.809, -11.860, -3.494) ( -7.809, -11.860, -3.494) ( 0.00, 0.00, 0.00)
electro ( -0.323, -0.125, -0.217) ( -0.323, -0.125, -0.217) ( 0.00, 0.00, 0.00)
7 ( -0.284, -0.843, -2.698) ( -0.304, -1.685, -2.039) ( 0.58, 70.96, 24.42)
bond ( -8.014, 7.203, 10.301) ( -8.008, 7.206, 10.304) ( 0.07, 0.04, 0.04)
angle ( 23.571, -6.002, -12.520) ( 23.573, -6.000, -12.519) ( 0.01, 0.02, 0.01)
strbnd ( -5.963, 1.001, 0.741) ( -5.964, 1.001, 0.741) ( 0.01, 0.02, 0.02)
torsion ( -2.504, -12.743, 5.344) ( -2.504, -12.742, 5.344) ( 0.00, 0.00, 0.01)
oop ( 0.288, 5.178, -4.155) ( 0.261, 4.331, -3.501) ( 0.80, 16.35, 15.74)
vdw ( -1.708, 5.497, -2.750) ( -1.708, 5.497, -2.750) ( 0.01, 0.00, 0.00)
electro ( -5.954, -0.978, 0.342) ( -5.954, -0.978, 0.342) ( 0.00, 0.00, 0.00)
8 ( -2.332, 4.648, 9.846) ( -2.311, 5.541, 9.465) ( 0.92, 19.20, 3.87)
bond ( 7.906, 3.155, 6.283) ( 7.911, 3.158, 6.291) ( 0.07, 0.08, 0.13)
angle (-11.927, 11.968, 23.696) (-11.925, 11.969, 23.697) ( 0.02, 0.01, 0.01)
strbnd ( -0.172, -3.227, -7.634) ( -0.173, -3.227, -7.635) ( 0.02, 0.01, 0.01)
torsion ( -1.724, 6.797, -17.832) ( -1.724, 6.797, -17.832) ( 0.00, 0.01, 0.00)
oop ( -0.107, -5.155, 2.589) ( -0.093, -4.267, 2.199) ( 0.16, 17.23, 15.06)
vdw ( 4.239, -5.387, 2.000) ( 4.239, -5.387, 2.000) ( 0.00, 0.00, 0.00)
electro ( -0.546, -3.502, 0.745) ( -0.546, -3.502, 0.745) ( 0.00, 0.00, 0.00)
9 ( 2.586, -3.839, -7.626) ( 2.603, -4.121, -7.463) ( 0.65, 7.34, 2.13)
bond ( 6.677, -9.432, -17.814) ( 6.678, -9.430, -17.808) ( 0.01, 0.02, 0.03)
angle ( -3.223, -0.345, -1.026) ( -3.222, -0.345, -1.026) ( 0.03, 0.00, 0.01)
strbnd ( -3.032, 4.056, 7.810) ( -3.032, 4.056, 7.810) ( 0.01, 0.00, 0.00)
torsion ( -0.306, 6.009, -3.297) ( -0.306, 6.009, -3.297) ( 0.00, 0.00, 0.00)
oop ( -0.071, 1.455, -0.797) ( -0.056, 1.171, -0.641) ( 0.11, 19.52, 12.44)
vdw ( 7.280, -5.048, 11.866) ( 7.280, -5.048, 11.866) ( 0.00, 0.00, 0.00)
electro ( -4.739, -0.534, -4.368) ( -4.739, -0.534, -4.368) ( 0.00, 0.00, 0.00)
10 ( 1.000, -0.547, -0.386) ( 0.966, -0.774, -0.726) ( 3.43, 12.41, 13.13)
bond ( 9.695, 23.920, -3.884) ( 9.701, 23.924, -3.884) ( 0.06, 0.02, 0.01)
angle (-15.143, -13.685, -10.389) (-15.141, -13.683, -10.388) ( 0.01, 0.01, 0.01)
strbnd ( 1.542, -11.914, 0.169) ( 1.542, -11.915, 0.169) ( 0.03, 0.01, 0.00)
torsion ( 1.960, -0.605, 10.880) ( 1.960, -0.605, 10.881) ( 0.00, 0.01, 0.01)
oop ( 0.202, 1.528, 1.715) ( 0.161, 1.295, 1.373) ( 0.83, 15.24, 19.96)
vdw ( 3.415, 0.682, 1.760) ( 3.415, 0.682, 1.760) ( 0.00, 0.01, 0.00)
electro ( -0.671, -0.472, -0.637) ( -0.671, -0.472, -0.637) ( 0.00, 0.00, 0.00)
11 ( -0.171, -0.241, -0.542) ( -0.163, -0.080, 0.005) ( 0.12, 3.88, 29.65)
bond (-13.094, -5.115, -0.788) (-13.089, -5.111, -0.787) ( 0.04, 0.09, 0.05)
angle ( -2.503, 4.242, 11.159) ( -2.501, 4.244, 11.160) ( 0.09, 0.05, 0.00)
strbnd ( 10.155, 7.918, -0.812) ( 10.154, 7.917, -0.812) ( 0.01, 0.01, 0.01)
torsion ( 1.046, -1.903, -2.449) ( 1.046, -1.903, -2.448) ( 0.00, 0.00, 0.02)
oop ( -0.039, -0.779, -2.945) ( -0.038, -0.624, -2.400) ( 0.00, 12.08, 18.52)
vdw ( -0.018, -4.278, -1.767) ( -0.018, -4.278, -1.767) ( 0.00, 0.00, 0.00)
electro ( 4.282, -0.325, -2.941) ( 4.282, -0.325, -2.941) ( 0.00, 0.00, 0.00)
12 ( 0.049, -0.113, -0.121) ( 0.055, -0.145, -0.246) ( 0.03, 0.36, 1.51)
bond ( -6.964, 10.847, -2.041) ( -6.957, 10.853, -2.041) ( 0.09, 0.05, 0.02)
angle ( 3.466, -18.735, 1.444) ( 3.468, -18.732, 1.444) ( 0.06, 0.01, 0.03)
strbnd ( 5.241, 10.045, -1.635) ( 5.240, 10.043, -1.635) ( 0.02, 0.01, 0.00)
torsion ( -0.277, -0.199, 0.243) ( -0.277, -0.199, 0.244) ( 0.00, 0.00, 0.02)
oop ( -0.002, 0.243, 0.879) ( -0.003, 0.205, 0.753) ( 0.00, 0.94, 11.08)
vdw ( -1.680, -2.461, 0.754) ( -1.680, -2.461, 0.754) ( 0.00, 0.00, 0.00)
electro ( 0.266, 0.147, 0.236) ( 0.266, 0.147, 0.236) ( 0.00, 0.00, 0.00)
13 ( -1.916, 4.711, -0.986) ( -1.911, 4.727, -0.929) ( 0.21, 0.35, 5.65)
bond ( -0.615, 7.046, -1.142) ( -0.607, 7.052, -1.141) ( 0.46, 0.08, 0.02)
angle ( 9.671, -9.830, 1.897) ( 9.673, -9.828, 1.897) ( 0.02, 0.02, 0.00)
strbnd ( 1.450, -2.787, 0.428) ( 1.450, -2.788, 0.428) ( 0.05, 0.05, 0.00)
torsion ( -0.027, 0.521, -1.869) ( -0.027, 0.521, -1.868) ( 0.00, 0.00, 0.05)
oop ( 0.024, -0.050, -0.214) ( 0.019, -0.041, -0.158) ( 0.01, 0.05, 1.20)
vdw (-11.109, 9.890, 1.556) (-11.109, 9.890, 1.556) ( 0.00, 0.00, 0.00)
electro ( -1.309, -0.078, -1.642) ( -1.309, -0.078, -1.642) ( 0.00, 0.00, 0.00)
14 ( 6.713, -5.411, 0.328) ( 6.722, -5.394, 0.357) ( 0.13, 0.31, 0.96)
bond (-12.462, -21.961, 0.624) (-12.457, -21.955, 0.624) ( 0.04, 0.02, 0.01)
angle ( 21.478, 16.756, -1.059) ( 21.481, 16.758, -1.059) ( 0.01, 0.01, 0.00)
strbnd ( -5.263, -1.582, -0.270) ( -5.263, -1.582, -0.270) ( 0.01, 0.03, 0.00)
torsion ( -0.035, -0.626, 1.222) ( -0.035, -0.626, 1.223) ( 0.00, 0.00, 0.11)
oop ( 0.004, -0.049, -0.081) ( 0.005, -0.039, -0.053) ( 0.00, 0.05, 0.23)
vdw ( 2.604, 2.443, 0.387) ( 2.604, 2.443, 0.387) ( 0.00, 0.00, 0.00)
electro ( 0.386, -0.392, -0.495) ( 0.386, -0.392, -0.495) ( 0.00, 0.00, 0.00)
15 ( -5.129, 0.613, -0.625) ( -5.079, 0.616, -0.328) ( 0.97, 0.16, 18.57)
bond ( 11.061, 5.919, -3.067) ( 11.066, 5.923, -3.067) ( 0.04, 0.08, 0.01)
angle (-12.299, -15.141, -0.481) (-12.297, -15.140, -0.481) ( 0.02, 0.01, 0.00)
strbnd ( -3.290, 0.620, 0.718) ( -3.290, 0.620, 0.718) ( 0.00, 0.01, 0.00)
torsion ( -0.712, -0.073, 3.004) ( -0.712, -0.073, 3.005) ( 0.00, 0.00, 0.05)
oop ( -0.261, 0.034, -1.913) ( -0.218, 0.030, -1.617) ( 1.11, 0.01, 15.44)
vdw ( 0.370, 9.262, 0.830) ( 0.370, 9.262, 0.830) ( 0.00, 0.00, 0.00)
electro ( 0.002, -0.007, 0.283) ( 0.002, -0.007, 0.283) ( 0.00, 0.00, 0.00)
16 ( -0.296, 0.185, 0.933) ( -0.303, 0.195, 0.800) ( 0.21, 0.19, 12.45)
bond ( 14.452, -16.403, -3.890) ( 14.458, -16.398, -3.890) ( 0.04, 0.03, 0.01)
angle (-10.953, 5.321, 1.176) (-10.951, 5.322, 1.176) ( 0.02, 0.03, 0.00)
strbnd ( 6.693, 8.480, -0.639) ( 6.693, 8.479, -0.639) ( 0.00, 0.00, 0.00)
torsion ( 0.233, -0.130, 1.677) ( 0.233, -0.130, 1.679) ( 0.00, 0.00, 0.08)
oop ( 0.089, -0.027, 0.816) ( 0.074, -0.024, 0.681) ( 0.13, 0.01, 11.01)
vdw (-10.495, 2.954, 2.887) (-10.495, 2.954, 2.887) ( 0.00, 0.01, 0.00)
electro ( -0.314, -0.010, -1.094) ( -0.314, -0.010, -1.094) ( 0.00, 0.00, 0.00)
17 ( -0.587, 0.280, 1.052) ( -0.579, 0.286, 1.057) ( 0.46, 0.17, 0.47)
bond ( 11.943, 13.623, 0.244) ( 11.949, 13.628, 0.244) ( 0.05, 0.04, 0.01)
angle ( 1.276, -3.469, -0.726) ( 1.277, -3.467, -0.726) ( 0.13, 0.05, 0.00)
strbnd ( 0.726, -3.329, -0.300) ( 0.726, -3.330, -0.300) ( 0.01, 0.01, 0.00)
torsion ( 0.227, -0.156, 1.421) ( 0.227, -0.156, 1.422) ( 0.00, 0.00, 0.09)
oop ( -0.004, 0.002, -0.021) ( -0.003, 0.002, -0.018) ( 0.00, 0.00, 0.01)
vdw (-14.498, -6.002, 0.935) (-14.498, -6.002, 0.935) ( 0.00, 0.00, 0.00)
electro ( -0.257, -0.389, -0.500) ( -0.257, -0.389, -0.500) ( 0.00, 0.00, 0.00)
18 ( -0.846, -0.010, 0.550) ( -0.842, 0.000, 0.524) ( 0.36, 0.01, 1.42)
bond ( -3.720, 10.016, 1.464) ( -3.714, 10.021, 1.464) ( 0.15, 0.06, 0.01)
angle ( 3.372, 1.996, -0.096) ( 3.374, 1.998, -0.096) ( 0.05, 0.09, 0.00)
strbnd ( 1.201, -0.848, -0.145) ( 1.201, -0.848, -0.145) ( 0.02, 0.01, 0.00)
torsion ( 0.005, -0.001, 0.213) ( 0.005, -0.001, 0.214) ( 0.00, 0.00, 0.03)
oop ( 0.015, -0.016, 0.164) ( 0.013, -0.013, 0.137) ( 0.00, 0.00, 0.45)
vdw ( -1.486, -11.784, -0.891) ( -1.486, -11.784, -0.891) ( 0.00, 0.00, 0.00)
electro ( -0.234, 0.627, -0.159) ( -0.234, 0.627, -0.159) ( 0.00, 0.00, 0.00)
19 ( -0.802, -0.231, -0.241) ( -0.792, -0.227, -0.209) ( 0.79, 0.10, 0.77)
bond ( -3.439, 12.608, 1.190) ( -3.434, 12.614, 1.190) ( 0.17, 0.04, 0.02)
angle ( -7.033, 2.531, 1.010) ( -7.031, 2.533, 1.010) ( 0.02, 0.06, 0.01)
strbnd ( -0.939, -6.205, -0.494) ( -0.939, -6.206, -0.494) ( 0.02, 0.00, 0.00)
torsion ( 0.083, -0.036, 0.405) ( 0.083, -0.036, 0.406) ( 0.00, 0.00, 0.05)
oop ( -0.015, 0.016, -0.180) ( -0.012, 0.013, -0.149) ( 0.00, 0.00, 0.55)
vdw ( 11.128, -8.501, -1.965) ( 11.128, -8.501, -1.965) ( 0.00, 0.00, 0.00)
electro ( -0.587, -0.644, -0.207) ( -0.587, -0.644, -0.207) ( 0.00, 0.00, 0.00)
20 ( -0.443, -0.226, -0.393) ( -0.448, -0.219, -0.464) ( 0.20, 0.16, 2.79)
bond (-23.028, 1.536, 2.475) (-23.023, 1.541, 2.475) ( 0.02, 0.33, 0.01)
angle ( 15.846, -1.882, -2.254) ( 15.848, -1.881, -2.254) ( 0.01, 0.09, 0.00)
strbnd ( -4.096, 7.781, 0.817) ( -4.097, 7.781, 0.817) ( 0.00, 0.00, 0.00)
torsion ( 0.129, 0.136, 0.405) ( 0.129, 0.136, 0.407) ( 0.00, 0.00, 0.05)
oop ( 0.078, -0.007, 0.518) ( 0.066, -0.007, 0.445) ( 0.09, 0.00, 3.76)
vdw ( 11.264, -7.207, -2.094) ( 11.264, -7.207, -2.094) ( 0.00, 0.00, 0.00)
electro ( -0.635, -0.582, -0.260) ( -0.635, -0.582, -0.260) ( 0.00, 0.00, 0.00)
21 ( 0.070, 0.058, 0.371) ( 0.080, -0.012, 0.135) ( 0.07, 0.40, 8.76)
bond ( 7.503, -21.569, 13.282) ( 7.507, -21.565, 13.286) ( 0.05, 0.02, 0.03)
angle ( -8.074, 14.944, -23.421) ( -8.072, 14.947, -23.419) ( 0.03, 0.01, 0.01)
strbnd ( 2.250, 2.780, 1.796) ( 2.249, 2.779, 1.795) ( 0.04, 0.04, 0.03)
torsion ( -0.293, 1.133, 8.011) ( -0.293, 1.133, 8.011) ( 0.00, 0.01, 0.00)
oop ( -0.019, 0.274, 0.893) ( -0.014, 0.200, 0.651) ( 0.01, 2.04, 21.55)
vdw ( -0.617, 2.348, -0.996) ( -0.617, 2.348, -0.996) ( 0.00, 0.00, 0.00)
electro ( -0.681, 0.147, 0.808) ( -0.681, 0.147, 0.808) ( 0.00, 0.00, 0.00)
22 ( 0.335, -0.174, 0.517) ( 0.341, -0.168, 0.522) ( 0.18, 0.10, 0.29)
bond ( 10.845, -2.778, -8.094) ( 10.850, -2.774, -8.090) ( 0.04, 0.15, 0.05)
angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03)
strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03)
torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00)
electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18)
bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21)
angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10)
strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03)
torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00)
electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
24 ( 0.006, -0.005, 0.058) ( 0.012, 0.000, 0.060) ( 0.00, 0.00, 0.02)
bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12)
angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02)
strbnd (-10.525, -2.634, 0.562) (-10.527, -2.635, 0.562) ( 0.02, 0.03, 0.02)
torsion ( -0.876, -1.089, 1.253) ( -0.876, -1.089, 1.253) ( 0.00, 0.00, 0.01)
oop ( -0.001, 0.002, 0.014) ( -0.000, 0.002, 0.010) ( 0.00, 0.00, 0.00)
vdw ( 2.349, -4.597, 0.926) ( 2.349, -4.597, 0.926) ( 0.01, 0.00, 0.00)
electro ( 3.966, 0.797, 1.529) ( 3.966, 0.797, 1.529) ( 0.00, 0.00, 0.00)
25 ( -0.014, -0.101, -0.165) ( -0.009, -0.095, -0.159) ( 0.01, 0.06, 0.10)
bond ( -3.870, 12.275, -0.924) ( -3.866, 12.279, -0.920) ( 0.10, 0.03, 0.41)
angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03)
strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00)
torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00)
oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00)
electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
26 ( -0.228, 0.018, 0.143) ( -0.223, 0.024, 0.149) ( 0.11, 0.01, 0.08)
bond ( 4.426, -15.861, -0.954) ( 4.429, -15.857, -0.949) ( 0.08, 0.03, 0.45)
angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03)
strbnd ( 1.193, 5.294, 4.137) ( 1.192, 5.293, 4.136) ( 0.07, 0.01, 0.03)
torsion ( -0.164, -0.701, 3.652) ( -0.164, -0.701, 3.652) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.542, -1.377, 0.272) ( -0.542, -1.377, 0.272) ( 0.01, 0.00, 0.00)
electro ( 3.125, -0.209, 0.725) ( 3.125, -0.209, 0.725) ( 0.00, 0.00, 0.00)
27 ( -0.131, 0.200, 0.315) ( -0.126, 0.205, 0.322) ( 0.06, 0.11, 0.19)
bond ( -1.243, 14.723, 1.076) ( -1.239, 14.727, 1.080) ( 0.30, 0.03, 0.41)
angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10)
strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02)
torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
28 ( -0.164, 0.308, 0.056) ( -0.159, 0.314, 0.060) ( 0.08, 0.19, 0.03)
bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15)
angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06)
strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03)
torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00)
electro ( 10.015, 1.730, -2.393) ( 10.015, 1.730, -2.393) ( 0.00, 0.00, 0.00)
29 ( -0.089, 0.132, -0.028) ( -0.179, 0.268, 0.043) ( 0.80, 1.80, 0.20)
bond ( -3.268, 7.249, 5.605) ( -3.264, 7.254, 5.609) ( 0.11, 0.06, 0.08)
angle ( 1.228, -5.262, -5.708) ( 1.229, -5.261, -5.706) ( 0.14, 0.03, 0.04)
strbnd ( -1.075, 1.910, 2.578) ( -1.075, 1.910, 2.578) ( 0.06, 0.02, 0.02)
torsion ( -1.983, -2.819, -0.108) ( -1.983, -2.819, -0.108) ( 0.00, 0.00, 0.00)
oop ( 0.919, -1.262, -0.629) ( 0.825, -1.132, -0.564) ( 8.72, 10.33, 4.10)
vdw ( 3.898, -0.356, -3.193) ( 3.898, -0.356, -3.193) ( 0.00, 0.00, 0.00)
electro ( 0.191, 0.672, 1.426) ( 0.191, 0.672, 1.426) ( 0.00, 0.00, 0.00)
30 ( -1.041, 1.402, 0.516) ( -0.321, 0.483, 0.053) (69.21, 65.53, 23.86)
bond ( -1.273, -3.810, 6.037) ( -1.269, -3.807, 6.047) ( 0.30, 0.07, 0.16)
angle ( 1.224, 1.913, 5.350) ( 1.225, 1.914, 5.352) ( 0.15, 0.07, 0.03)
strbnd ( -1.468, 0.550, -3.069) ( -1.469, 0.549, -3.071) ( 0.07, 0.04, 0.07)
torsion ( -0.091, 0.173, 0.599) ( -0.091, 0.173, 0.599) ( 0.00, 0.00, 0.00)
oop ( -3.638, 4.815, 2.435) ( -2.922, 3.893, 1.963) (19.69, 19.15, 19.39)
vdw ( 6.948, -1.148, -6.767) ( 6.948, -1.148, -6.767) ( 0.00, 0.00, 0.00)
electro ( -2.744, -1.090, -4.069) ( -2.744, -1.090, -4.069) ( 0.00, 0.00, 0.00)
31 ( 0.881, -1.368, -1.069) ( 0.567, -0.962, -0.854) (27.76, 29.71, 20.14)
bond ( 0.058, 0.328, -0.551) ( 0.058, 0.330, -0.546) ( 0.00, 0.06, 0.28)
angle ( -2.127, -1.116, -0.901) ( -2.127, -1.116, -0.901) ( 0.03, 0.02, 0.01)
strbnd ( -0.372, -0.811, 1.064) ( -0.372, -0.811, 1.064) ( 0.00, 0.01, 0.01)
torsion ( 0.357, -0.491, -0.258) ( 0.357, -0.491, -0.258) ( 0.00, 0.00, 0.00)
oop ( 1.362, -1.784, -0.930) ( 1.047, -1.380, -0.720) (23.18, 22.66, 19.55)
vdw ( 3.653, 3.015, -1.101) ( 3.653, 3.015, -1.101) ( 0.00, 0.00, 0.00)
electro ( -2.050, -0.510, 1.609) ( -2.050, -0.510, 1.609) ( 0.00, 0.00, 0.00)
32 ( -0.790, 1.265, 0.167) ( -1.091, 1.654, 0.369) (23.83, 30.79, 3.37)
bond ( -3.495, -0.110, -5.185) ( -3.493, -0.110, -5.181) ( 0.06, 0.00, 0.09)
angle ( 0.338, 0.315, -0.235) ( 0.339, 0.316, -0.235) ( 0.01, 0.02, 0.00)
strbnd ( 0.426, -0.497, 1.754) ( 0.426, -0.497, 1.754) ( 0.01, 0.00, 0.01)
torsion ( -0.160, 0.219, 0.103) ( -0.160, 0.219, 0.103) ( 0.00, 0.00, 0.00)
oop ( 1.355, -1.770, -0.876) ( 1.050, -1.382, -0.679) (22.48, 21.97, 17.28)
vdw ( 8.930, 2.395, -1.527) ( 8.930, 2.395, -1.527) ( 0.00, 0.00, 0.00)
electro ( -8.183, 0.713, 6.132) ( -8.183, 0.713, 6.132) ( 0.00, 0.00, 0.00)
33 ( -0.924, 0.360, -0.139) ( -0.923, 0.367, -0.135) ( 0.06, 0.24, 0.05)
bond ( -0.019, -1.678, -1.610) ( -0.019, -1.671, -1.608) ( 0.00, 0.37, 0.18)
angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02)
strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01)
torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00)
electro (-11.239, 1.825, -2.594) (-11.239, 1.825, -2.594) ( 0.00, 0.00, 0.00)
34 ( 0.039, 0.551, 0.057) ( 0.045, 0.552, 0.061) ( 0.02, 0.04, 0.02)
bond ( 13.740, 3.045, -11.264) ( 13.745, 3.046, -11.261) ( 0.04, 0.01, 0.03)
angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03)
strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02)
torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00)
electro (-13.976, -4.035, 5.969) (-13.976, -4.035, 5.969) ( 0.00, 0.00, 0.00)
35 ( 0.215, -0.454, -0.523) ( 0.219, -0.455, -0.518) ( 0.09, 0.03, 0.24)
bond ( 2.204, -0.030, -0.236) ( 2.207, -0.030, -0.236) ( 0.17, 0.00, 0.00)
angle ( -0.031, -0.619, -0.215) ( -0.031, -0.619, -0.215) ( 0.00, 0.04, 0.00)
strbnd ( -0.630, -0.117, 0.028) ( -0.630, -0.117, 0.028) ( 0.00, 0.00, 0.00)
torsion ( -0.041, 0.142, -0.401) ( -0.041, 0.142, -0.401) ( 0.00, 0.00, 0.01)
oop ( -0.003, 0.009, -0.025) ( -0.002, 0.007, -0.021) ( 0.00, 0.00, 0.01)
vdw ( -0.755, 0.010, 0.078) ( -0.755, 0.010, 0.078) ( 0.00, 0.00, 0.00)
electro ( -0.529, 0.151, 0.248) ( -0.529, 0.151, 0.248) ( 0.00, 0.00, 0.00)
36 ( 0.007, -0.633, 0.684) ( 0.009, -0.633, 0.694) ( 0.00, 0.02, 0.66)
bond ( 1.008, -1.858, -0.711) ( 1.009, -1.855, -0.710) ( 0.08, 0.14, 0.03)
angle ( -0.810, -0.409, -0.083) ( -0.810, -0.408, -0.083) ( 0.04, 0.01, 0.00)
strbnd ( -0.164, 0.654, 0.244) ( -0.164, 0.654, 0.244) ( 0.00, 0.00, 0.00)
torsion ( 0.047, -0.195, 0.576) ( 0.047, -0.195, 0.577) ( 0.00, 0.00, 0.02)
oop ( -0.004, 0.018, -0.054) ( -0.003, 0.015, -0.045) ( 0.00, 0.01, 0.05)
vdw ( -0.412, 0.629, 0.244) ( -0.412, 0.629, 0.244) ( 0.00, 0.00, 0.00)
electro ( 0.342, 0.528, 0.467) ( 0.342, 0.528, 0.467) ( 0.00, 0.00, 0.00)
37 ( 0.096, -0.359, 0.906) ( 0.097, -0.351, 0.890) ( 0.00, 0.30, 1.47)
bond ( -1.065, -1.705, -0.491) ( -1.064, -1.702, -0.491) ( 0.09, 0.15, 0.01)
angle ( 2.772, -1.525, -0.719) ( 2.772, -1.525, -0.719) ( 0.02, 0.01, 0.00)
strbnd ( 0.823, 1.075, 0.277) ( 0.823, 1.075, 0.277) ( 0.00, 0.00, 0.00)
torsion ( 0.096, -0.361, 1.046) ( 0.096, -0.361, 1.046) ( 0.00, 0.00, 0.03)
oop ( 0.009, -0.035, 0.104) ( 0.007, -0.030, 0.087) ( 0.00, 0.02, 0.17)
vdw ( -4.611, 3.272, -0.769) ( -4.611, 3.272, -0.769) ( 0.00, 0.00, 0.00)
electro ( 2.074, -1.079, 1.460) ( 2.074, -1.079, 1.460) ( 0.00, 0.00, 0.00)
38 ( 0.416, 0.331, -1.341) ( 0.421, 0.315, -1.283) ( 0.22, 0.54, 4.33)
bond ( -0.610, 1.154, 0.431) ( -0.609, 1.156, 0.432) ( 0.05, 0.23, 0.02)
angle ( 2.171, 1.091, 0.140) ( 2.172, 1.091, 0.140) ( 0.03, 0.01, 0.00)
strbnd ( 0.292, -0.874, -0.249) ( 0.292, -0.874, -0.249) ( 0.00, 0.00, 0.00)
torsion ( -0.070, 0.364, -1.074) ( -0.070, 0.364, -1.074) ( 0.00, 0.00, 0.03)
oop ( -0.025, 0.116, -0.346) ( -0.021, 0.097, -0.289) ( 0.01, 0.22, 1.99)
vdw ( -0.968, -2.087, -0.646) ( -0.967, -2.087, -0.646) ( 0.00, 0.00, 0.00)
electro ( -0.374, 0.569, 0.403) ( -0.374, 0.569, 0.403) ( 0.00, 0.00, 0.00)
39 ( 0.380, 0.037, -1.541) ( 0.383, 0.036, -1.529) ( 0.11, 0.00, 0.79)
bond ( 1.161, 1.766, 0.453) ( 1.162, 1.769, 0.453) ( 0.09, 0.14, 0.01)
angle ( 0.496, -0.284, -0.165) ( 0.497, -0.284, -0.165) ( 0.02, 0.00, 0.00)
strbnd ( -0.428, -0.962, -0.256) ( -0.428, -0.962, -0.256) ( 0.00, 0.00, 0.00)
torsion ( -0.154, 0.452, -1.372) ( -0.154, 0.452, -1.372) ( 0.00, 0.00, 0.02)
oop ( -0.008, 0.023, -0.071) ( -0.007, 0.019, -0.059) ( 0.00, 0.01, 0.08)
vdw ( -0.423, -0.628, -0.165) ( -0.423, -0.628, -0.165) ( 0.00, 0.00, 0.00)
electro ( -0.264, -0.330, 0.035) ( -0.264, -0.330, 0.035) ( 0.00, 0.00, 0.00)
40 ( -0.101, 0.325, 0.544) ( -0.076, 0.526, 0.340) ( 0.26, 6.53, 11.09)
bond ( 1.250, -2.067, -1.848) ( 1.251, -2.065, -1.846) ( 0.07, 0.11, 0.10)
angle ( -6.227, -1.125, -2.962) ( -6.226, -1.124, -2.961) ( 0.01, 0.01, 0.00)
strbnd ( -0.245, -0.553, -0.380) ( -0.245, -0.553, -0.380) ( 0.00, 0.00, 0.00)
torsion ( 1.954, -0.617, 2.015) ( 1.954, -0.617, 2.015) ( 0.00, 0.01, 0.00)
oop ( -0.207, -1.458, 1.491) ( -0.183, -1.260, 1.285) ( 0.50, 13.62, 13.81)
vdw ( -0.907, 0.415, -2.870) ( -0.907, 0.416, -2.870) ( 0.01, 0.00, 0.00)
electro ( 4.281, 5.730, 5.098) ( 4.281, 5.730, 5.098) ( 0.00, 0.00, 0.00)
41 ( 0.150, -0.326, -1.122) ( 0.156, -0.330, -1.156) ( 0.09, 0.11, 3.09)
bond ( 1.745, -1.007, 0.287) ( 1.748, -1.006, 0.287) ( 0.17, 0.10, 0.00)
angle ( 0.464, 0.801, -0.015) ( 0.464, 0.801, -0.015) ( 0.01, 0.05, 0.00)
strbnd ( 0.646, 0.353, -0.007) ( 0.646, 0.352, -0.007) ( 0.00, 0.00, 0.00)
torsion ( 0.413, -0.701, -4.980) ( 0.413, -0.701, -4.980) ( 0.00, 0.00, 0.01)
oop ( -0.012, 0.022, 0.147) ( -0.009, 0.017, 0.112) ( 0.00, 0.01, 0.51)
vdw ( -2.888, -0.070, 2.547) ( -2.888, -0.069, 2.547) ( 0.00, 0.00, 0.00)
electro ( -0.219, 0.276, 0.899) ( -0.219, 0.276, 0.899) ( 0.00, 0.00, 0.00)
42 ( -0.022, 0.418, 1.179) ( -0.018, 0.419, 1.187) ( 0.01, 0.04, 0.61)
bond ( -1.375, 0.917, 0.310) ( -1.372, 0.918, 0.310) ( 0.19, 0.11, 0.00)
angle ( 3.321, 4.944, 0.058) ( 3.321, 4.944, 0.059) ( 0.01, 0.01, 0.00)
strbnd ( -1.480, 0.664, 0.304) ( -1.480, 0.664, 0.304) ( 0.00, 0.00, 0.00)
torsion ( -0.662, 0.518, -4.465) ( -0.662, 0.518, -4.465) ( 0.00, 0.00, 0.01)
oop ( -0.006, 0.005, -0.042) ( -0.005, 0.004, -0.035) ( 0.00, 0.00, 0.03)
vdw ( -0.590, -7.239, 3.112) ( -0.590, -7.239, 3.112) ( 0.00, 0.00, 0.00)
electro ( 0.772, 0.610, 1.902) ( 0.772, 0.610, 1.902) ( 0.00, 0.00, 0.00)
43 ( -0.711, 0.449, 1.668) ( -0.708, 0.450, 1.671) ( 0.25, 0.04, 0.19)
bond ( 1.870, 0.804, -0.109) ( 1.873, 0.804, -0.109) ( 0.17, 0.05, 0.00)
angle ( -0.221, 0.524, 0.072) ( -0.221, 0.524, 0.072) ( 0.00, 0.03, 0.00)
strbnd ( -1.440, -0.145, 0.136) ( -1.440, -0.145, 0.136) ( 0.00, 0.00, 0.00)
torsion ( 0.118, -0.120, 1.139) ( 0.118, -0.120, 1.139) ( 0.00, 0.00, 0.03)
oop ( -0.002, 0.002, -0.018) ( -0.002, 0.002, -0.015) ( 0.00, 0.00, 0.00)
vdw ( -0.750, -0.350, 0.003) ( -0.750, -0.350, 0.003) ( 0.00, 0.00, 0.00)
electro ( -0.286, -0.265, 0.445) ( -0.286, -0.265, 0.445) ( 0.00, 0.00, 0.00)
44 ( -1.146, 0.069, 0.778) ( -1.144, 0.072, 0.786) ( 0.13, 0.02, 0.61)
bond ( 0.202, 1.622, 0.146) ( 0.202, 1.625, 0.146) ( 0.00, 0.23, 0.00)
angle ( -1.147, 0.132, 0.122) ( -1.147, 0.132, 0.122) ( 0.06, 0.00, 0.00)
strbnd ( -0.299, -0.281, 0.005) ( -0.299, -0.281, 0.005) ( 0.00, 0.00, 0.00)
torsion ( 0.051, -0.056, 0.548) ( 0.051, -0.056, 0.549) ( 0.00, 0.00, 0.02)
oop ( -0.004, 0.004, -0.044) ( -0.004, 0.004, -0.036) ( 0.00, 0.00, 0.03)
vdw ( -0.104, -0.746, -0.073) ( -0.104, -0.746, -0.073) ( 0.00, 0.00, 0.00)
electro ( 0.156, -0.607, 0.072) ( 0.156, -0.607, 0.072) ( 0.00, 0.00, 0.00)
45 ( -0.998, -0.419, -0.572) ( -0.996, -0.416, -0.587) ( 0.13, 0.13, 0.80)
bond ( -2.026, 1.473, 0.312) ( -2.024, 1.474, 0.312) ( 0.12, 0.09, 0.00)
angle ( -0.884, -1.211, -0.011) ( -0.883, -1.211, -0.011) ( 0.02, 0.04, 0.00)
strbnd ( 0.669, 0.039, -0.071) ( 0.669, 0.039, -0.071) ( 0.00, 0.00, 0.00)
torsion ( -0.083, 0.075, -0.891) ( -0.083, 0.075, -0.891) ( 0.00, 0.00, 0.03)
oop ( 0.008, -0.007, 0.085) ( 0.007, -0.006, 0.071) ( 0.00, 0.00, 0.12)
vdw ( 0.563, -0.681, -0.091) ( 0.563, -0.681, -0.091) ( 0.00, 0.00, 0.00)
electro ( 0.755, -0.106, 0.094) ( 0.755, -0.106, 0.094) ( 0.00, 0.00, 0.00)
46 ( -0.462, -0.436, -1.022) ( -0.460, -0.433, -1.035) ( 0.08, 0.10, 1.34)
bond ( -1.548, -0.548, 0.144) ( -1.545, -0.547, 0.145) ( 0.21, 0.02, 0.00)
angle ( -2.690, 7.839, 0.924) ( -2.690, 7.840, 0.924) ( 0.00, 0.01, 0.00)
strbnd ( 2.263, 1.431, -0.188) ( 2.263, 1.431, -0.188) ( 0.00, 0.00, 0.00)
torsion ( -0.041, 0.010, -0.399) ( -0.041, 0.010, -0.398) ( 0.00, 0.00, 0.01)
oop ( 0.011, -0.007, 0.092) ( 0.009, -0.006, 0.078) ( 0.00, 0.00, 0.13)
vdw ( 2.373, -10.506, -1.864) ( 2.373, -10.506, -1.864) ( 0.00, 0.00, 0.00)
electro ( -0.829, 1.345, 0.268) ( -0.829, 1.345, 0.268) ( 0.00, 0.00, 0.00)
47 ( -0.364, 0.001, 0.224) ( -0.363, 0.002, 0.227) ( 0.04, 0.00, 0.06)
bond ( 2.065, 0.651, 4.277) ( 2.066, 0.651, 4.280) ( 0.03, 0.01, 0.06)
angle ( -1.189, 0.877, 0.440) ( -1.189, 0.878, 0.440) ( 0.04, 0.06, 0.01)
strbnd ( -1.004, -2.559, -2.464) ( -1.004, -2.559, -2.464) ( 0.00, 0.00, 0.00)
torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02)
bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00)
angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04)
strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00)
torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14)
bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22)
angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00)
strbnd ( 0.611, -0.262, -0.310) ( 0.611, -0.262, -0.310) ( 0.00, 0.00, 0.00)
torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07)
bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01)
angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04)
strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00)
torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10)
bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15)
angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01)
strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00)
torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00)
electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01)
bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03)
angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03)
strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00)
torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12)
bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14)
angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01)
strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00)
torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00)
oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06)
bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28)
angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00)
strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00)
torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06)
bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01)
angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01)
strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00)
torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00)
electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06)
bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08)
angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01)
strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00)
torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00)
oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00)
electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06)
bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08)
angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02)
strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00)
torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02)
bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11)
angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02)
strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00)
torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00)
electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11)
bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07)
angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00)
strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00)
torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00)
electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13)
bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08)
angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01)
strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00)
torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00)
electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00)
bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02)
angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04)
strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00)
torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00)
bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05)
angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02)
strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00)
torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03)
bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18)
angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00)
strbnd ( -0.282, 0.382, 0.365) ( -0.282, 0.382, 0.365) ( 0.00, 0.00, 0.00)
torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
64 ( 5.704, -0.249, 0.138) ( 5.704, -0.244, 0.139) ( 0.00, 0.13, 0.01)
bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01)
angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02)
strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00)
torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00)
oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00)
electro ( 5.069, -0.500, 1.387) ( 5.069, -0.500, 1.387) ( 0.00, 0.00, 0.00)
65 ( -0.114, 0.570, -0.149) ( -0.109, 0.571, -0.148) ( 0.06, 0.02, 0.01)
bond (-17.085, -2.760, 0.383) (-17.080, -2.760, 0.384) ( 0.03, 0.01, 0.00)
angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02)
strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00)
torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00)
electro ( 17.799, 1.709, -9.304) ( 17.799, 1.709, -9.304) ( 0.00, 0.00, 0.00)
ok 14 # gradients
ok 15 # energy
----------------------------------------------------------------------------------------
VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr
ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
----------------------------------------------------------------------------------------
1 ( -1.689, 29.086, 12.210) ( -1.711, 29.002, 12.363) ( 1.27, 0.29, 1.25)
bond (-17.707, 8.335, 2.191) (-17.700, 8.340, 2.193) ( 0.04, 0.06, 0.09)
angle ( 17.323, 25.618, 18.944) ( 17.325, 25.620, 18.945) ( 0.01, 0.01, 0.00)
strbnd ( -1.493, -7.945, -5.133) ( -1.494, -7.946, -5.134) ( 0.06, 0.01, 0.00)
torsion ( 0.601, 2.014, -3.362) ( 0.601, 2.014, -3.362) ( 0.00, 0.01, 0.02)
oop ( 0.117, 0.376, -0.635) ( 0.088, 0.286, -0.485) ( 0.35, 3.38, 9.52)
vdw ( -0.601, -0.190, -0.199) ( -0.601, -0.190, -0.199) ( 0.00, 0.00, 0.00)
electro ( 0.071, 0.878, 0.403) ( 0.071, 0.878, 0.403) ( 0.00, 0.00, 0.00)
2 (-43.130, -3.367, -5.439) (-43.097, -3.287, -5.559) ( 0.08, 2.36, 2.20)
bond (-26.717, -2.707, -7.585) (-26.711, -2.702, -7.583) ( 0.02, 0.19, 0.02)
angle (-14.462, -4.144, -5.035) (-14.460, -4.143, -5.035) ( 0.01, 0.04, 0.01)
strbnd ( 0.308, 7.811, 4.693) ( 0.308, 7.811, 4.693) ( 0.01, 0.01, 0.01)
torsion ( -0.735, -2.026, 3.413) ( -0.735, -2.026, 3.414) ( 0.00, 0.02, 0.03)
oop ( -0.154, -0.448, 0.744) ( -0.128, -0.375, 0.621) ( 0.40, 3.28, 9.11)
vdw ( -1.663, -1.307, -1.215) ( -1.663, -1.307, -1.215) ( 0.00, 0.00, 0.00)
electro ( 0.292, -0.546, -0.454) ( 0.292, -0.546, -0.454) ( 0.00, 0.00, 0.00)
3 ( 26.796, 24.803, 13.755) ( 26.767, 24.702, 13.933) ( 0.11, 0.40, 1.30)
bond ( 32.244, 7.181, 11.384) ( 32.249, 7.186, 11.386) ( 0.02, 0.06, 0.02)
angle ( -9.397, 6.895, 4.311) ( -9.395, 6.897, 4.311) ( 0.02, 0.02, 0.02)
strbnd ( 5.047, 6.760, 5.135) ( 5.046, 6.759, 5.135) ( 0.01, 0.01, 0.00)
torsion ( 1.173, 3.527, -5.707) ( 1.173, 3.527, -5.706) ( 0.00, 0.01, 0.01)
oop ( 0.194, 0.561, -0.910) ( 0.158, 0.454, -0.735) ( 0.69, 5.96, 15.93)
vdw ( -2.822, 0.795, 0.719) ( -2.822, 0.795, 0.719) ( 0.00, 0.00, 0.00)
electro ( 0.358, -0.916, -1.176) ( 0.358, -0.916, -1.176) ( 0.00, 0.00, 0.00)
4 ( 30.208, 3.073, 6.213) ( 30.219, 3.104, 6.463) ( 0.04, 1.02, 4.03)
bond ( 44.923, 3.054, 10.850) ( 44.929, 3.058, 10.852) ( 0.01, 0.15, 0.02)
angle (-11.137, 3.853, 1.631) (-11.135, 3.855, 1.632) ( 0.02, 0.05, 0.04)
strbnd ( -0.803, -4.122, -2.305) ( -0.804, -4.123, -2.306) ( 0.08, 0.01, 0.01)
torsion ( -0.049, -0.229, -1.535) ( -0.049, -0.229, -1.535) ( 0.00, 0.01, 0.05)
oop ( -0.023, -0.118, -0.821) ( -0.020, -0.093, -0.574) ( 0.01, 0.29, 20.32)
vdw ( -2.511, 0.309, -1.489) ( -2.511, 0.309, -1.489) ( 0.00, 0.00, 0.00)
electro ( -0.191, 0.327, -0.117) ( -0.191, 0.327, -0.117) ( 0.00, 0.00, 0.00)
5 ( -7.948, -76.115, -41.479) ( -7.959, -76.157, -41.393) ( 0.13, 0.05, 0.21)
bond ( 8.045, -42.089, -24.804) ( 8.052, -42.083, -24.802) ( 0.09, 0.01, 0.01)
angle (-16.828, -30.092, -21.409) (-16.826, -30.090, -21.409) ( 0.01, 0.01, 0.00)
strbnd ( 5.512, -1.560, 0.571) ( 5.511, -1.560, 0.570) ( 0.02, 0.01, 0.01)
torsion ( -1.167, -3.866, 6.122) ( -1.167, -3.866, 6.123) ( 0.00, 0.01, 0.01)
oop ( 0.067, 0.201, -0.328) ( 0.049, 0.152, -0.246) ( 0.12, 0.98, 2.70)
vdw ( -3.591, 1.489, -1.515) ( -3.591, 1.489, -1.515) ( 0.00, 0.00, 0.00)
electro ( 0.014, -0.198, -0.115) ( 0.014, -0.198, -0.115) ( 0.00, 0.00, 0.00)
6 (-30.115, -5.188, 10.096) (-30.111, -5.194, 9.573) ( 0.01, 0.12, 5.18)
bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01)
angle ( 11.582, -5.904, 1.352) ( 11.584, -5.902, 1.352) ( 0.02, 0.04, 0.01)
strbnd ( 1.321, 5.298, 0.111) ( 1.319, 5.297, 0.111) ( 0.08, 0.01, 0.00)
torsion ( 0.044, 1.140, 6.540) ( 0.044, 1.140, 6.541) ( 0.00, 0.01, 0.02)
oop ( -0.012, 0.131, 2.561) ( -0.015, 0.116, 2.037) ( 0.00, 0.19, 20.47)
vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00)
electro ( 0.213, -0.266, -0.210) ( 0.213, -0.266, -0.210) ( 0.00, 0.00, 0.00)
7 ( 12.679, 86.994, -19.032) ( 12.700, 86.952, -19.301) ( 0.17, 0.05, 1.42)
bond ( -5.030, 48.598, -6.009) ( -5.023, 48.605, -6.009) ( 0.14, 0.01, 0.00)
angle ( 20.610, 38.351, -5.278) ( 20.612, 38.353, -5.277) ( 0.01, 0.01, 0.00)
strbnd ( -7.020, 1.621, -1.168) ( -7.021, 1.621, -1.168) ( 0.02, 0.02, 0.01)
torsion ( 0.098, -1.110, -6.501) ( 0.098, -1.110, -6.500) ( 0.00, 0.00, 0.01)
oop ( 0.002, 0.211, 1.179) ( 0.015, 0.160, 0.909) ( 0.00, 1.08, 22.95)
vdw ( 4.021, -0.905, -1.238) ( 4.021, -0.905, -1.238) ( 0.00, 0.00, 0.00)
electro ( -0.002, 0.227, -0.017) ( -0.002, 0.227, -0.017) ( 0.00, 0.00, 0.00)
8 ( -0.374, -32.479, 6.496) ( -0.364, -32.472, 6.450) ( 0.39, 0.02, 0.71)
bond ( 17.320, -9.193, 0.193) ( 17.327, -9.187, 0.193) ( 0.04, 0.07, 0.00)
angle (-21.343, -31.556, 3.930) (-21.342, -31.553, 3.930) ( 0.01, 0.01, 0.00)
strbnd ( 3.117, 8.773, -0.540) ( 3.116, 8.771, -0.540) ( 0.03, 0.01, 0.00)
torsion ( 0.062, 0.254, 3.026) ( 0.062, 0.254, 3.027) ( 0.00, 0.00, 0.04)
oop ( -0.019, -0.027, -0.085) ( -0.016, -0.028, -0.132) ( 0.00, 0.00, 0.40)
vdw ( 0.599, 0.238, -0.003) ( 0.599, 0.238, -0.003) ( 0.00, 0.00, 0.00)
electro ( -0.111, -0.968, -0.025) ( -0.111, -0.968, -0.025) ( 0.00, 0.00, 0.00)
9 ( 44.803, 3.914, 2.819) ( 44.806, 3.913, 2.731) ( 0.01, 0.03, 3.12)
bond ( 27.504, 4.642, -1.536) ( 27.511, 4.648, -1.536) ( 0.02, 0.14, 0.00)
angle ( 15.991, 5.308, -0.805) ( 15.993, 5.309, -0.804) ( 0.01, 0.04, 0.01)
strbnd ( -0.547, -8.870, 0.817) ( -0.547, -8.870, 0.817) ( 0.03, 0.01, 0.00)
torsion ( 0.167, 0.437, 4.249) ( 0.167, 0.437, 4.250) ( 0.00, 0.00, 0.03)
oop ( 0.027, 0.073, 0.647) ( 0.022, 0.064, 0.558) ( 0.01, 0.07, 5.77)
vdw ( 1.899, 1.622, -0.325) ( 1.899, 1.622, -0.325) ( 0.00, 0.00, 0.00)
electro ( -0.238, 0.703, -0.227) ( -0.238, 0.703, -0.227) ( 0.00, 0.00, 0.00)
10 (-30.928, -25.769, -2.929) (-30.914, -25.703, -2.397) ( 0.04, 0.25, 18.16)
bond (-33.338, -10.219, 2.044) (-33.333, -10.213, 2.044) ( 0.02, 0.06, 0.00)
angle ( 5.728, -6.663, 4.844) ( 5.730, -6.662, 4.844) ( 0.04, 0.03, 0.01)
strbnd ( -5.454, -7.832, 0.921) ( -5.455, -7.833, 0.921) ( 0.01, 0.01, 0.00)
torsion ( -0.215, -0.970, -8.075) ( -0.215, -0.970, -8.074) ( 0.00, 0.00, 0.01)
oop ( -0.036, -0.302, -2.716) ( -0.029, -0.244, -2.185) ( 0.02, 1.75, 19.54)
vdw ( 2.593, -1.118, 0.786) ( 2.593, -1.118, 0.786) ( 0.00, 0.00, 0.00)
electro ( -0.206, 1.335, -0.734) ( -0.206, 1.335, -0.734) ( 0.00, 0.00, 0.00)
11 (-26.673, -22.301, 4.179) (-26.670, -22.313, 4.011) ( 0.01, 0.05, 4.01)
bond ( -1.917, -0.727, -0.074) ( -1.913, -0.722, -0.070) ( 0.20, 0.32, 0.03)
angle (-29.136, -26.052, 2.735) (-29.134, -26.050, 2.736) ( 0.01, 0.01, 0.05)
strbnd ( 4.010, 7.688, -1.200) ( 4.009, 7.687, -1.200) ( 0.01, 0.02, 0.04)
torsion ( 0.015, 0.059, 0.642) ( 0.015, 0.059, 0.642) ( 0.00, 0.00, 0.01)
oop ( 0.009, 0.064, 0.656) ( 0.007, 0.046, 0.483) ( 0.00, 0.11, 11.35)
vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00)
electro ( -0.008, -0.365, 0.812) ( -0.008, -0.365, 0.812) ( 0.00, 0.00, 0.00)
12 ( -2.353, 3.616, -2.204) ( -2.349, 3.623, -2.134) ( 0.16, 0.19, 3.21)
bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00)
angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00)
strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00)
torsion ( -0.026, -0.127, -1.856) ( -0.026, -0.127, -1.856) ( 0.00, 0.00, 0.02)
oop ( -0.003, -0.017, -0.242) ( -0.002, -0.012, -0.171) ( 0.00, 0.01, 1.70)
vdw ( 0.644, 0.265, -0.021) ( 0.644, 0.265, -0.021) ( 0.00, 0.00, 0.00)
electro ( 0.688, -0.147, 0.070) ( 0.688, -0.147, 0.070) ( 0.00, 0.00, 0.00)
13 ( -2.636, -4.315, -0.527) ( -2.633, -4.310, -0.502) ( 0.12, 0.11, 1.28)
bond ( -1.376, 1.267, -0.103) ( -1.374, 1.269, -0.103) ( 0.15, 0.14, 0.00)
angle ( -4.815, -5.170, 0.545) ( -4.815, -5.170, 0.545) ( 0.01, 0.01, 0.00)
strbnd ( 1.880, 0.883, -0.174) ( 1.880, 0.883, -0.174) ( 0.00, 0.00, 0.00)
torsion ( -0.019, -0.089, -0.837) ( -0.019, -0.089, -0.837) ( 0.00, 0.00, 0.03)
oop ( -0.002, -0.010, -0.098) ( -0.002, -0.008, -0.074) ( 0.00, 0.00, 0.23)
vdw ( 1.159, -0.292, -0.017) ( 1.159, -0.292, -0.017) ( 0.00, 0.00, 0.00)
electro ( 0.537, -0.904, 0.158) ( 0.537, -0.904, 0.158) ( 0.00, 0.00, 0.00)
14 ( 26.387, 19.947, 15.099) ( 26.412, 20.010, 15.009) ( 0.09, 0.32, 0.60)
bond ( 2.000, 0.807, 0.393) ( 2.004, 0.812, 0.397) ( 0.19, 0.36, 0.17)
angle ( 29.017, 24.625, 15.667) ( 29.019, 24.627, 15.669) ( 0.01, 0.01, 0.01)
strbnd ( -3.684, -7.464, -4.429) ( -3.685, -7.465, -4.430) ( 0.02, 0.01, 0.02)
torsion ( -0.089, -0.284, 0.463) ( -0.089, -0.284, 0.463) ( 0.00, 0.00, 0.01)
oop ( -0.074, -0.220, 0.362) ( -0.055, -0.162, 0.267) ( 0.14, 1.28, 3.46)
vdw ( -0.663, 2.502, 1.775) ( -0.663, 2.502, 1.775) ( 0.00, 0.00, 0.00)
electro ( -0.120, -0.020, 0.867) ( -0.120, -0.020, 0.867) ( 0.00, 0.00, 0.00)
15 ( 2.734, -4.218, -1.241) ( 2.755, -4.158, -1.336) ( 0.79, 1.41, 7.69)
bond ( 1.169, 0.545, 0.557) ( 1.172, 0.545, 0.558) ( 0.23, 0.03, 0.03)
angle ( 3.953, -5.603, -2.827) ( 3.953, -5.602, -2.827) ( 0.00, 0.01, 0.00)
strbnd ( -0.998, 1.310, 0.666) ( -0.998, 1.310, 0.666) ( 0.00, 0.00, 0.00)
torsion ( -0.049, -0.169, 0.268) ( -0.049, -0.169, 0.269) ( 0.00, 0.00, 0.01)
oop ( -0.064, -0.204, 0.334) ( -0.045, -0.145, 0.237) ( 0.12, 1.19, 3.22)
vdw ( -0.604, -0.224, -0.242) ( -0.604, -0.224, -0.242) ( 0.00, 0.00, 0.00)
electro ( -0.672, 0.127, 0.003) ( -0.672, 0.127, 0.003) ( 0.00, 0.00, 0.00)
16 ( 2.391, 3.742, 2.202) ( 2.389, 3.731, 2.224) ( 0.08, 0.30, 0.99)
bond ( 1.377, -1.119, -0.400) ( 1.379, -1.118, -0.400) ( 0.16, 0.13, 0.01)
angle ( 4.447, 4.280, 3.375) ( 4.447, 4.280, 3.375) ( 0.01, 0.01, 0.01)
strbnd ( -1.774, -0.686, -0.825) ( -1.774, -0.686, -0.825) ( 0.00, 0.00, 0.00)
torsion ( 0.054, 0.148, -0.229) ( 0.054, 0.148, -0.229) ( 0.00, 0.00, 0.01)
oop ( 0.018, 0.053, -0.087) ( 0.013, 0.040, -0.065) ( 0.01, 0.07, 0.18)
vdw ( -1.150, 0.297, -0.072) ( -1.149, 0.297, -0.072) ( 0.00, 0.00, 0.00)
electro ( -0.582, 0.770, 0.440) ( -0.582, 0.770, 0.440) ( 0.00, 0.00, 0.00)
17 ( 12.700, 29.735, 18.160) ( 12.714, 29.776, 18.099) ( 0.11, 0.14, 0.34)
bond ( -3.169, 26.110, 15.008) ( -3.169, 26.113, 15.009) ( 0.01, 0.01, 0.01)
angle ( 14.067, 0.347, 2.366) ( 14.068, 0.347, 2.366) ( 0.01, 0.00, 0.00)
strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00)
torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01)
oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81)
vdw ( -0.563, -0.467, -0.562) ( -0.563, -0.467, -0.562) ( 0.00, 0.00, 0.00)
electro ( 2.460, 0.686, 0.523) ( 2.460, 0.686, 0.523) ( 0.00, 0.00, 0.00)
18 (-16.599, -32.980, 10.375) (-16.606, -32.943, 10.559) ( 0.04, 0.11, 1.78)
bond ( 1.321, -29.709, 5.246) ( 1.321, -29.705, 5.247) ( 0.01, 0.01, 0.01)
angle (-16.050, -0.489, 1.274) (-16.050, -0.489, 1.274) ( 0.01, 0.00, 0.00)
strbnd ( 0.072, -3.233, 0.861) ( 0.072, -3.233, 0.861) ( 0.00, 0.00, 0.00)
torsion ( -0.052, 0.751, 4.265) ( -0.052, 0.751, 4.266) ( 0.00, 0.00, 0.00)
oop ( 0.009, -0.150, -0.851) ( 0.001, -0.118, -0.667) ( 0.01, 0.48, 15.66)
vdw ( 0.603, 0.572, -0.221) ( 0.603, 0.572, -0.221) ( 0.00, 0.00, 0.00)
electro ( -2.501, -0.722, -0.200) ( -2.501, -0.722, -0.200) ( 0.00, 0.00, 0.00)
19 ( -9.549, -16.055, -9.499) ( -9.547, -16.054, -9.498) ( 0.02, 0.01, 0.01)
bond ( 6.549, -6.489, -5.236) ( 6.550, -6.488, -5.235) ( 0.02, 0.02, 0.02)
angle (-15.891, -11.333, -5.837) (-15.890, -11.333, -5.837) ( 0.00, 0.00, 0.01)
strbnd ( -1.046, 0.503, 0.436) ( -1.046, 0.503, 0.436) ( 0.00, 0.00, 0.00)
torsion ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.839, 1.264, 1.139) ( 0.839, 1.264, 1.139) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
20 ( -6.872, -6.628, -8.449) ( -6.870, -6.627, -8.448) ( 0.02, 0.01, 0.02)
bond ( -7.287, 3.445, -8.054) ( -7.286, 3.445, -8.052) ( 0.02, 0.01, 0.02)
angle ( -1.156, -10.327, -3.372) ( -1.156, -10.326, -3.372) ( 0.02, 0.01, 0.01)
strbnd ( 1.415, -1.060, 1.430) ( 1.415, -1.060, 1.430) ( 0.00, 0.00, 0.00)
torsion ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.156, 1.313, 1.547) ( 0.156, 1.313, 1.547) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
21 ( -5.154, -11.419, -3.897) ( -5.153, -11.418, -3.895) ( 0.02, 0.01, 0.04)
bond ( -5.951, -7.142, 6.246) ( -5.950, -7.141, 6.247) ( 0.02, 0.02, 0.02)
angle ( -0.744, -6.990, -8.698) ( -0.743, -6.990, -8.698) ( 0.02, 0.00, 0.01)
strbnd ( 1.377, 1.441, -1.809) ( 1.377, 1.441, -1.809) ( 0.00, 0.00, 0.00)
torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.163, 1.273, 0.365) ( 0.163, 1.273, 0.365) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
22 ( 6.707, 14.950, -4.095) ( 6.709, 14.951, -4.094) ( 0.04, 0.00, 0.03)
bond ( 10.180, 0.038, -5.182) ( 10.183, 0.038, -5.181) ( 0.02, 0.00, 0.01)
angle ( -0.643, 16.864, -1.139) ( -0.642, 16.864, -1.139) ( 0.01, 0.00, 0.03)
strbnd ( -2.565, 0.430, 1.327) ( -2.565, 0.430, 1.327) ( 0.00, 0.00, 0.00)
torsion ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.266, -2.382, 0.899) ( -0.266, -2.382, 0.899) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
23 ( 7.712, 7.044, 4.929) ( 7.712, 7.045, 4.931) ( 0.01, 0.01, 0.05)
bond ( 2.115, 4.636, 9.930) ( 2.115, 4.637, 9.932) ( 0.01, 0.01, 0.02)
angle ( 6.274, 3.725, -3.075) ( 6.274, 3.725, -3.075) ( 0.01, 0.01, 0.00)
strbnd ( -0.199, -0.342, -1.642) ( -0.199, -0.342, -1.642) ( 0.00, 0.00, 0.00)
torsion ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.477, -0.975, -0.284) ( -0.477, -0.975, -0.284) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
24 ( 10.798, 13.827, -7.791) ( 10.799, 13.829, -7.790) ( 0.01, 0.01, 0.02)
bond ( -5.076, 7.231, -5.839) ( -5.075, 7.232, -5.838) ( 0.01, 0.02, 0.02)
angle ( 15.920, 8.574, -3.218) ( 15.920, 8.575, -3.218) ( 0.00, 0.00, 0.01)
strbnd ( 0.876, -0.556, 0.755) ( 0.876, -0.556, 0.755) ( 0.00, 0.00, 0.00)
torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.922, -1.422, 0.511) ( -0.922, -1.422, 0.511) ( 0.00, 0.00, 0.00)
electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
ok 16 # gradients
ok 17 # energy
----------------------------------------------------------------------------------------
VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/buckyball.gpr
ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
----------------------------------------------------------------------------------------
1 ( 75.919, 23.900, -8.357) ( 75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04)
bond ( 43.256, 7.487, -14.578) ( 43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01)
angle ( -0.077, 0.026, -0.013) ( -0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00)
strbnd ( 27.650, 7.696, -4.671) ( 27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01)
torsion ( -0.018, 0.018, 0.030) ( -0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00)
oop ( -0.004, 0.006, 0.012) ( -0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00)
vdw ( 5.113, 8.667, 10.865) ( 5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
2 ( -0.007, 70.694, -37.613) ( 0.000, 70.701, -37.611) ( 0.00, 0.01, 0.01)
bond ( -0.003, 34.123, -31.161) ( 0.000, 34.128, -31.160) ( 0.00, 0.01, 0.00)
angle ( -0.002, 0.021, -0.051) ( 0.000, 0.022, -0.051) ( 0.00, 0.00, 0.00)
strbnd ( -0.001, 24.741, -15.277) ( -0.000, 24.742, -15.276) ( 0.00, 0.00, 0.00)
torsion ( -0.000, -0.007, -0.022) ( 0.000, -0.006, -0.021) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.005, -0.010) ( 0.000, -0.005, -0.011) ( 0.00, 0.00, 0.00)
vdw ( -0.000, 11.821, 8.908) ( 0.000, 11.821, 8.908) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
3 ( -0.007, -70.710, -37.613) ( 0.000, -70.701, -37.611) ( 0.00, 0.01, 0.01)
bond ( -0.003, -34.133, -31.161) ( 0.000, -34.128, -31.160) ( 0.00, 0.01, 0.00)
angle ( -0.002, -0.024, -0.051) ( 0.000, -0.022, -0.051) ( 0.00, 0.00, 0.00)
strbnd ( -0.001, -24.743, -15.277) ( 0.000, -24.742, -15.276) ( 0.00, 0.00, 0.00)
torsion ( -0.000, 0.006, -0.022) ( 0.000, 0.006, -0.021) ( 0.00, 0.00, 0.00)
oop ( -0.000, 0.005, -0.010) ( 0.000, 0.005, -0.011) ( 0.00, 0.00, 0.00)
vdw ( -0.000, -11.821, 8.908) ( -0.000, -11.821, 8.908) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
4 ( 75.919, -23.913, -8.357) ( 75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04)
bond ( 43.256, -7.494, -14.578) ( 43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01)
angle ( -0.077, -0.029, -0.013) ( -0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00)
strbnd ( 27.650, -7.698, -4.671) ( 27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01)
torsion ( -0.018, -0.018, 0.030) ( -0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00)
oop ( -0.004, -0.006, 0.012) ( -0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00)
vdw ( 5.113, -8.667, 10.865) ( 5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
5 (-38.554, 47.292, -52.215) (-38.549, 47.297, -52.209) ( 0.01, 0.01, 0.01)
bond (-12.136, 26.876, -35.755) (-12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01)
angle ( -0.007, 0.078, 0.012) ( -0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00)
strbnd (-12.414, 17.157, -20.001) (-12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00)
torsion ( 0.017, 0.014, -0.020) ( 0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00)
oop ( 0.005, 0.002, -0.006) ( 0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00)
vdw (-14.019, 3.164, 3.556) (-14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
6 (-38.554, -47.306, -52.215) (-38.549, -47.297, -52.209) ( 0.01, 0.02, 0.01)
bond (-12.136, -26.884, -35.755) (-12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01)
angle ( -0.007, -0.081, 0.012) ( -0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00)
strbnd (-12.414, -17.160, -20.001) (-12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00)
torsion ( 0.017, -0.014, -0.020) ( 0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00)
oop ( 0.005, -0.002, -0.006) ( 0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00)
vdw (-14.019, -3.165, 3.556) (-14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
7 (-75.934, 23.900, -8.357) (-75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04)
bond (-43.264, 7.487, -14.578) (-43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01)
angle ( 0.075, 0.026, -0.013) ( 0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00)
strbnd (-27.652, 7.696, -4.671) (-27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01)
torsion ( 0.017, 0.018, 0.030) ( 0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00)
oop ( 0.004, 0.006, 0.012) ( 0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00)
vdw ( -5.113, 8.667, 10.865) ( -5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
8 (-75.934, -23.913, -8.357) (-75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04)
bond (-43.264, -7.494, -14.578) (-43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01)
angle ( 0.075, -0.029, -0.013) ( 0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00)
strbnd (-27.652, -7.698, -4.671) (-27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01)
torsion ( 0.017, -0.018, 0.030) ( 0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00)
oop ( 0.004, -0.006, 0.012) ( 0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00)
vdw ( -5.113, -8.667, 10.865) ( -5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
9 ( 47.292, 52.205, 38.542) ( 47.297, 52.209, 38.549) ( 0.01, 0.01, 0.02)
bond ( 26.876, 35.751, 12.130) ( 26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03)
angle ( 0.078, -0.014, 0.005) ( 0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00)
strbnd ( 17.157, 20.000, 12.412) ( 17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01)
torsion ( 0.014, 0.019, -0.017) ( 0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00)
oop ( 0.002, 0.006, -0.006) ( 0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00)
vdw ( 3.164, -3.556, 14.019) ( 3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
10 ( 8.348, 75.919, 23.900) ( 8.353, 75.928, 23.905) ( 0.06, 0.01, 0.02)
bond ( 14.575, 43.256, 7.487) ( 14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04)
angle ( 0.011, -0.077, 0.026) ( 0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00)
strbnd ( 4.670, 27.650, 7.696) ( 4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01)
torsion ( -0.031, -0.018, 0.018) ( -0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00)
oop ( -0.012, -0.004, 0.006) ( -0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00)
vdw (-10.865, 5.113, 8.667) (-10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
11 ( 8.348, -75.934, 23.900) ( 8.353, -75.928, 23.905) ( 0.06, 0.01, 0.02)
bond ( 14.575, -43.264, 7.487) ( 14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04)
angle ( 0.011, 0.075, 0.026) ( 0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00)
strbnd ( 4.670, -27.652, 7.696) ( 4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01)
torsion ( -0.031, 0.017, 0.018) ( -0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00)
oop ( -0.012, 0.004, 0.006) ( -0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00)
vdw (-10.865, -5.113, 8.667) (-10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
12 ( 47.292, -52.215, 38.542) ( 47.297, -52.209, 38.549) ( 0.01, 0.01, 0.02)
bond ( 26.876, -35.755, 12.130) ( 26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03)
angle ( 0.078, 0.012, 0.005) ( 0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00)
strbnd ( 17.157, -20.001, 12.412) ( 17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01)
torsion ( 0.014, -0.020, -0.017) ( 0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00)
oop ( 0.002, -0.006, -0.006) ( 0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00)
vdw ( 3.164, 3.556, 14.019) ( 3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
13 ( 52.205, -38.554, -47.306) ( 52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02)
bond ( 35.751, -12.136, -26.884) ( 35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01)
angle ( -0.014, -0.007, -0.081) ( -0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01)
strbnd ( 20.000, -12.414, -17.160) ( 20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01)
torsion ( 0.019, 0.017, -0.014) ( 0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00)
oop ( 0.006, 0.005, -0.002) ( 0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00)
vdw ( -3.556, -14.019, -3.165) ( -3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
14 (-23.913, 8.348, -75.934) (-23.905, 8.353, -75.928) ( 0.03, 0.06, 0.01)
bond ( -7.494, 14.575, -43.264) ( -7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01)
angle ( -0.029, 0.011, 0.075) ( -0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01)
strbnd ( -7.698, 4.670, -27.652) ( -7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00)
torsion ( -0.018, -0.031, 0.017) ( -0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00)
oop ( -0.006, -0.012, 0.004) ( -0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00)
vdw ( -8.667, -10.865, -5.113) ( -8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
15 ( 52.205, -38.554, 47.292) ( 52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01)
bond ( 35.751, -12.136, 26.876) ( 35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01)
angle ( -0.014, -0.007, 0.078) ( -0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01)
strbnd ( 20.000, -12.414, 17.157) ( 20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01)
torsion ( 0.019, 0.017, 0.014) ( 0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00)
oop ( 0.006, 0.005, 0.002) ( 0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00)
vdw ( -3.556, -14.019, 3.164) ( -3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
16 (-70.710, 37.607, -0.007) (-70.701, 37.611, 0.000) ( 0.01, 0.01, 0.00)
bond (-34.133, 31.159, -0.003) (-34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00)
angle ( -0.024, 0.050, -0.002) ( -0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00)
strbnd (-24.743, 15.275, -0.001) (-24.742, 15.276, 0.000) ( 0.00, 0.00, 0.00)
torsion ( 0.006, 0.020, -0.000) ( 0.006, 0.021, 0.000) ( 0.00, 0.00, 0.00)
oop ( 0.005, 0.010, -0.000) ( 0.005, 0.011, -0.000) ( 0.00, 0.00, 0.00)
vdw (-11.821, -8.908, -0.000) (-11.821, -8.908, 0.000) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
17 ( 38.542, -47.306, -52.215) ( 38.549, -47.297, -52.209) ( 0.02, 0.02, 0.01)
bond ( 12.130, -26.884, -35.755) ( 12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01)
angle ( 0.005, -0.081, 0.012) ( 0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00)
strbnd ( 12.412, -17.160, -20.001) ( 12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00)
torsion ( -0.017, -0.014, -0.020) ( -0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00)
oop ( -0.006, -0.002, -0.006) ( -0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00)
vdw ( 14.019, -3.165, 3.556) ( 14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
18 (-47.306, 52.205, 38.542) (-47.297, 52.209, 38.549) ( 0.02, 0.01, 0.02)
bond (-26.884, 35.751, 12.130) (-26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03)
angle ( -0.081, -0.014, 0.005) ( -0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00)
strbnd (-17.160, 20.000, 12.412) (-17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01)
torsion ( -0.014, 0.019, -0.017) ( -0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00)
oop ( -0.002, 0.006, -0.006) ( -0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00)
vdw ( -3.165, -3.556, 14.019) ( -3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
19 (-23.913, 8.348, 75.919) (-23.905, 8.353, 75.928) ( 0.03, 0.06, 0.01)
bond ( -7.494, 14.575, 43.256) ( -7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01)
angle ( -0.029, 0.011, -0.077) ( -0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01)
strbnd ( -7.698, 4.670, 27.650) ( -7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00)
torsion ( -0.018, -0.031, -0.018) ( -0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00)
oop ( -0.006, -0.012, -0.004) ( -0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00)
vdw ( -8.667, -10.865, 5.113) ( -8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
20 ( 23.900, 8.348, -75.934) ( 23.905, 8.353, -75.928) ( 0.02, 0.06, 0.01)
bond ( 7.487, 14.575, -43.264) ( 7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01)
angle ( 0.026, 0.011, 0.075) ( 0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01)
strbnd ( 7.696, 4.670, -27.652) ( 7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00)
torsion ( 0.018, -0.031, 0.017) ( 0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00)
oop ( 0.006, -0.012, 0.004) ( 0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00)
vdw ( 8.667, -10.865, -5.113) ( 8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
21 ( 38.542, 47.292, -52.215) ( 38.549, 47.297, -52.209) ( 0.02, 0.01, 0.01)
bond ( 12.130, 26.876, -35.755) ( 12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01)
angle ( 0.005, 0.078, 0.012) ( 0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00)
strbnd ( 12.412, 17.157, -20.001) ( 12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00)
torsion ( -0.017, 0.014, -0.020) ( -0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00)
oop ( -0.006, 0.002, -0.006) ( -0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00)
vdw ( 14.019, 3.164, 3.556) ( 14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
22 ( 37.607, -0.007, 70.694) ( 37.611, -0.000, 70.701) ( 0.01, 0.00, 0.01)
bond ( 31.159, -0.003, 34.123) ( 31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01)
angle ( 0.050, -0.002, 0.021) ( 0.051, 0.000, 0.022) ( 0.00, 0.00, 0.00)
strbnd ( 15.275, -0.001, 24.741) ( 15.276, -0.000, 24.742) ( 0.00, 0.00, 0.00)
torsion ( 0.020, -0.000, -0.007) ( 0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00)
oop ( 0.010, -0.000, -0.005) ( 0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00)
vdw ( -8.908, -0.000, 11.821) ( -8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
23 ( 52.205, 38.542, -47.306) ( 52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02)
bond ( 35.751, 12.130, -26.884) ( 35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01)
angle ( -0.014, 0.005, -0.081) ( -0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01)
strbnd ( 20.000, 12.412, -17.160) ( 20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01)
torsion ( 0.019, -0.017, -0.014) ( 0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00)
oop ( 0.006, -0.006, -0.002) ( 0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00)
vdw ( -3.556, 14.019, -3.165) ( -3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
24 ( -8.357, -75.934, 23.900) ( -8.353, -75.928, 23.905) ( 0.04, 0.01, 0.02)
bond (-14.578, -43.264, 7.487) (-14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04)
angle ( -0.013, 0.075, 0.026) ( -0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00)
strbnd ( -4.671, -27.652, 7.696) ( -4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01)
torsion ( 0.030, 0.017, 0.018) ( 0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00)
oop ( 0.012, 0.004, 0.006) ( 0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00)
vdw ( 10.865, -5.113, 8.667) ( 10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
25 (-23.913, -8.357, -75.934) (-23.905, -8.353, -75.928) ( 0.03, 0.04, 0.01)
bond ( -7.494, -14.578, -43.264) ( -7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01)
angle ( -0.029, -0.013, 0.075) ( -0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01)
strbnd ( -7.698, -4.671, -27.652) ( -7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00)
torsion ( -0.018, 0.030, 0.017) ( -0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00)
oop ( -0.006, 0.012, 0.004) ( -0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00)
vdw ( -8.667, 10.865, -5.113) ( -8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
26 (-47.306, -52.215, 38.542) (-47.297, -52.209, 38.549) ( 0.02, 0.01, 0.02)
bond (-26.884, -35.755, 12.130) (-26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03)
angle ( -0.081, 0.012, 0.005) ( -0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00)
strbnd (-17.160, -20.001, 12.412) (-17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01)
torsion ( -0.014, -0.020, -0.017) ( -0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00)
oop ( -0.002, -0.006, -0.006) ( -0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00)
vdw ( -3.165, 3.556, 14.019) ( -3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
27 ( 52.205, 38.542, 47.292) ( 52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01)
bond ( 35.751, 12.130, 26.876) ( 35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01)
angle ( -0.014, 0.005, 0.078) ( -0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01)
strbnd ( 20.000, 12.412, 17.157) ( 20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01)
torsion ( 0.019, -0.017, 0.014) ( 0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00)
oop ( 0.006, -0.006, 0.002) ( 0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00)
vdw ( -3.556, 14.019, 3.164) ( -3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
28 (-70.710, -37.613, -0.007) (-70.701, -37.611, 0.000) ( 0.01, 0.01, 0.00)
bond (-34.133, -31.161, -0.003) (-34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00)
angle ( -0.024, -0.051, -0.002) ( -0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00)
strbnd (-24.743, -15.277, -0.001) (-24.742, -15.276, 0.000) ( 0.00, 0.00, 0.00)
torsion ( 0.006, -0.022, -0.000) ( 0.006, -0.021, -0.000) ( 0.00, 0.00, 0.00)
oop ( 0.005, -0.010, -0.000) ( 0.005, -0.011, -0.000) ( 0.00, 0.00, 0.00)
vdw (-11.821, 8.908, -0.000) (-11.821, 8.908, 0.000) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
29 ( 23.900, -8.357, -75.934) ( 23.905, -8.353, -75.928) ( 0.02, 0.04, 0.01)
bond ( 7.487, -14.578, -43.264) ( 7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01)
angle ( 0.026, -0.013, 0.075) ( 0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01)
strbnd ( 7.696, -4.671, -27.652) ( 7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00)
torsion ( 0.018, 0.030, 0.017) ( 0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00)
oop ( 0.006, 0.012, 0.004) ( 0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00)
vdw ( 8.667, 10.865, -5.113) ( 8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
30 ( 70.694, 37.607, -0.007) ( 70.701, 37.611, 0.000) ( 0.01, 0.01, 0.00)
bond ( 34.123, 31.159, -0.003) ( 34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00)
angle ( 0.021, 0.050, -0.002) ( 0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00)
strbnd ( 24.741, 15.275, -0.001) ( 24.742, 15.276, 0.000) ( 0.00, 0.00, 0.00)
torsion ( -0.007, 0.020, -0.000) ( -0.006, 0.021, 0.000) ( 0.00, 0.00, 0.00)
oop ( -0.005, 0.010, -0.000) ( -0.005, 0.011, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 11.821, -8.908, -0.000) ( 11.821, -8.908, 0.000) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
31 ( 37.607, -0.007, -70.710) ( 37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01)
bond ( 31.159, -0.003, -34.133) ( 31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01)
angle ( 0.050, -0.002, -0.024) ( 0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00)
strbnd ( 15.275, -0.001, -24.743) ( 15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00)
torsion ( 0.020, -0.000, 0.006) ( 0.021, -0.000, 0.006) ( 0.00, 0.00, 0.00)
oop ( 0.010, -0.000, 0.005) ( 0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00)
vdw ( -8.908, -0.000, -11.821) ( -8.908, 0.000, -11.821) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
32 ( -8.357, 75.919, 23.900) ( -8.353, 75.928, 23.905) ( 0.04, 0.01, 0.02)
bond (-14.578, 43.256, 7.487) (-14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04)
angle ( -0.013, -0.077, 0.026) ( -0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00)
strbnd ( -4.671, 27.650, 7.696) ( -4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01)
torsion ( 0.030, -0.018, 0.018) ( 0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00)
oop ( 0.012, -0.004, 0.006) ( 0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00)
vdw ( 10.865, 5.113, 8.667) ( 10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
33 (-23.913, -8.357, 75.919) (-23.905, -8.353, 75.928) ( 0.03, 0.04, 0.01)
bond ( -7.494, -14.578, 43.256) ( -7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01)
angle ( -0.029, -0.013, -0.077) ( -0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01)
strbnd ( -7.698, -4.671, 27.650) ( -7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00)
torsion ( -0.018, 0.030, -0.018) ( -0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00)
oop ( -0.006, 0.012, -0.004) ( -0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00)
vdw ( -8.667, 10.865, 5.113) ( -8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
34 ( 70.694, -37.613, -0.007) ( 70.701, -37.611, 0.000) ( 0.01, 0.01, 0.00)
bond ( 34.123, -31.161, -0.003) ( 34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00)
angle ( 0.021, -0.051, -0.002) ( 0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00)
strbnd ( 24.741, -15.277, -0.001) ( 24.742, -15.276, 0.000) ( 0.00, 0.00, 0.00)
torsion ( -0.007, -0.022, -0.000) ( -0.006, -0.021, 0.000) ( 0.00, 0.00, 0.00)
oop ( -0.005, -0.010, -0.000) ( -0.005, -0.011, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 11.821, 8.908, -0.000) ( 11.821, 8.908, -0.000) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
35 (-52.215, 38.542, -47.306) (-52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02)
bond (-35.755, 12.130, -26.884) (-35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01)
angle ( 0.012, 0.005, -0.081) ( 0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01)
strbnd (-20.001, 12.412, -17.160) (-20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01)
torsion ( -0.020, -0.017, -0.014) ( -0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00)
oop ( -0.006, -0.006, -0.002) ( -0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00)
vdw ( 3.556, 14.019, -3.165) ( 3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
36 (-52.215, 38.542, 47.292) (-52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01)
bond (-35.755, 12.130, 26.876) (-35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01)
angle ( 0.012, 0.005, 0.078) ( 0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01)
strbnd (-20.001, 12.412, 17.157) (-20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01)
torsion ( -0.020, -0.017, 0.014) ( -0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00)
oop ( -0.006, -0.006, 0.002) ( -0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00)
vdw ( 3.556, 14.019, 3.164) ( 3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
37 (-37.613, -0.007, 70.694) (-37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01)
bond (-31.161, -0.003, 34.123) (-31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01)
angle ( -0.051, -0.002, 0.021) ( -0.051, -0.000, 0.022) ( 0.00, 0.00, 0.00)
strbnd (-15.277, -0.001, 24.741) (-15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00)
torsion ( -0.022, -0.000, -0.007) ( -0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00)
oop ( -0.010, -0.000, -0.005) ( -0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00)
vdw ( 8.908, -0.000, 11.821) ( 8.908, -0.000, 11.821) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
38 (-52.215, -38.554, -47.306) (-52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02)
bond (-35.755, -12.136, -26.884) (-35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01)
angle ( 0.012, -0.007, -0.081) ( 0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01)
strbnd (-20.001, -12.414, -17.160) (-20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01)
torsion ( -0.020, 0.017, -0.014) ( -0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00)
oop ( -0.006, 0.005, -0.002) ( -0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00)
vdw ( 3.556, -14.019, -3.165) ( 3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
39 (-52.215, -38.554, 47.292) (-52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01)
bond (-35.755, -12.136, 26.876) (-35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01)
angle ( 0.012, -0.007, 0.078) ( 0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01)
strbnd (-20.001, -12.414, 17.157) (-20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01)
torsion ( -0.020, 0.017, 0.014) ( -0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00)
oop ( -0.006, 0.005, 0.002) ( -0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00)
vdw ( 3.556, -14.019, 3.164) ( 3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
40 ( 23.900, -8.357, 75.919) ( 23.905, -8.353, 75.928) ( 0.02, 0.04, 0.01)
bond ( 7.487, -14.578, 43.256) ( 7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01)
angle ( 0.026, -0.013, -0.077) ( 0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01)
strbnd ( 7.696, -4.671, 27.650) ( 7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00)
torsion ( 0.018, 0.030, -0.018) ( 0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00)
oop ( 0.006, 0.012, -0.004) ( 0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00)
vdw ( 8.667, 10.865, 5.113) ( 8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
41 (-54.913, -35.524, -24.139) (-54.905, -35.518, -24.134) ( 0.02, 0.02, 0.02)
bond (-26.884, -35.755, -12.136) (-26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03)
angle ( 8.310, 2.328, 1.428) ( 8.312, 2.330, 1.429) ( 0.02, 0.05, 0.09)
strbnd (-33.157, -3.794, -2.400) (-33.157, -3.793, -2.399) ( 0.00, 0.02, 0.04)
torsion ( -0.015, -1.854, 2.983) ( -0.015, -1.853, 2.983) ( 0.00, 0.03, 0.01)
oop ( -0.002, -0.006, 0.005) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00)
vdw ( -3.165, 3.556, -14.019) ( -3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
42 ( 3.504, 53.443, 17.121) ( 3.509, 53.448, 17.126) ( 0.15, 0.01, 0.02)
bond (-12.452, 26.530, 26.356) (-12.448, 26.533, 26.357) ( 0.04, 0.01, 0.01)
angle ( -9.977, -5.385, -2.072) ( -9.975, -5.383, -2.071) ( 0.02, 0.04, 0.05)
strbnd ( 29.601, 21.773, 10.437) ( 29.601, 21.772, 10.438) ( 0.00, 0.00, 0.00)
torsion ( 1.442, 1.853, -6.723) ( 1.442, 1.853, -6.722) ( 0.02, 0.02, 0.01)
oop ( 0.004, 0.006, -0.012) ( 0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00)
vdw ( -5.113, 8.667, -10.865) ( -5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
43 ( 47.292, -52.215, -38.554) ( 47.297, -52.209, -38.549) ( 0.01, 0.01, 0.01)
bond ( 26.876, -35.755, -12.136) ( 26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03)
angle ( 0.078, 0.012, -0.007) ( 0.079, 0.013, -0.006) ( 0.01, 0.00, 0.00)
strbnd ( 17.157, -20.001, -12.414) ( 17.159, -20.000, -12.413) ( 0.01, 0.00, 0.01)
torsion ( 0.014, -0.020, 0.017) ( 0.014, -0.019, 0.017) ( 0.00, 0.00, 0.00)
oop ( 0.002, -0.006, 0.005) ( 0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00)
vdw ( 3.164, 3.556, -14.019) ( 3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
44 ( 8.348, 75.919, -23.913) ( 8.353, 75.928, -23.905) ( 0.06, 0.01, 0.03)
bond ( 14.575, 43.256, -7.494) ( 14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04)
angle ( 0.011, -0.077, -0.029) ( 0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00)
strbnd ( 4.670, 27.650, -7.698) ( 4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01)
torsion ( -0.031, -0.018, -0.018) ( -0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00)
oop ( -0.012, -0.004, -0.006) ( -0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00)
vdw (-10.865, 5.113, -8.667) (-10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
45 ( -8.357, 75.919, -23.913) ( -8.353, 75.928, -23.905) ( 0.04, 0.01, 0.03)
bond (-14.578, 43.256, -7.494) (-14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04)
angle ( -0.013, -0.077, -0.029) ( -0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00)
strbnd ( -4.671, 27.650, -7.698) ( -4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01)
torsion ( 0.030, -0.018, -0.018) ( 0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00)
oop ( 0.012, -0.004, -0.006) ( 0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00)
vdw ( 10.865, 5.113, -8.667) ( 10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
46 ( 8.348, -75.934, -23.913) ( 8.353, -75.928, -23.905) ( 0.06, 0.01, 0.03)
bond ( 14.575, -43.264, -7.494) ( 14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04)
angle ( 0.011, 0.075, -0.029) ( 0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00)
strbnd ( 4.670, -27.652, -7.698) ( 4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01)
torsion ( -0.031, 0.017, -0.018) ( -0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00)
oop ( -0.012, 0.004, -0.006) ( -0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00)
vdw (-10.865, -5.113, -8.667) (-10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
47 (-38.554, -47.306, 52.205) (-38.549, -47.297, 52.209) ( 0.01, 0.02, 0.01)
bond (-12.136, -26.884, 35.751) (-12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01)
angle ( -0.007, -0.081, -0.014) ( -0.006, -0.079, -0.013) ( 0.00, 0.01, 0.00)
strbnd (-12.414, -17.160, 20.000) (-12.413, -17.159, 20.000) ( 0.01, 0.01, 0.00)
torsion ( 0.017, -0.014, 0.019) ( 0.017, -0.014, 0.019) ( 0.00, 0.00, 0.00)
oop ( 0.005, -0.002, 0.006) ( 0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00)
vdw (-14.019, -3.165, -3.556) (-14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
48 (-37.613, -0.007, -70.710) (-37.611, -0.000, -70.701) ( 0.01, 0.00, 0.01)
bond (-31.161, -0.003, -34.133) (-31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01)
angle ( -0.051, -0.002, -0.024) ( -0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00)
strbnd (-15.277, -0.001, -24.743) (-15.276, -0.000, -24.742) ( 0.00, 0.00, 0.00)
torsion ( -0.022, -0.000, 0.006) ( -0.021, 0.000, 0.006) ( 0.00, 0.00, 0.00)
oop ( -0.010, -0.000, 0.005) ( -0.011, 0.000, 0.005) ( 0.00, 0.00, 0.00)
vdw ( 8.908, -0.000, -11.821) ( 8.908, 0.000, -11.821) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
49 ( 23.900, 8.348, 75.919) ( 23.905, 8.353, 75.928) ( 0.02, 0.06, 0.01)
bond ( 7.487, 14.575, 43.256) ( 7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01)
angle ( 0.026, 0.011, -0.077) ( 0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01)
strbnd ( 7.696, 4.670, 27.650) ( 7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00)
torsion ( 0.018, -0.031, -0.018) ( 0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00)
oop ( 0.006, -0.012, -0.004) ( 0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00)
vdw ( 8.667, -10.865, 5.113) ( 8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
50 (-54.913, 35.514, -24.139) (-54.905, 35.518, -24.134) ( 0.02, 0.01, 0.02)
bond (-26.884, 35.751, -12.136) (-26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03)
angle ( 8.310, -2.331, 1.428) ( 8.312, -2.330, 1.429) ( 0.02, 0.05, 0.09)
strbnd (-33.157, 3.792, -2.400) (-33.157, 3.793, -2.399) ( 0.00, 0.02, 0.04)
torsion ( -0.015, 1.852, 2.983) ( -0.015, 1.853, 2.983) ( 0.00, 0.03, 0.01)
oop ( -0.002, 0.006, 0.005) ( -0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00)
vdw ( -3.165, -3.556, -14.019) ( -3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
51 ( -8.357, -75.934, -23.913) ( -8.353, -75.928, -23.905) ( 0.04, 0.01, 0.03)
bond (-14.578, -43.264, -7.494) (-14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04)
angle ( -0.013, 0.075, -0.029) ( -0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00)
strbnd ( -4.671, -27.652, -7.698) ( -4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01)
torsion ( 0.030, 0.017, -0.018) ( 0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00)
oop ( 0.012, 0.004, -0.006) ( 0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00)
vdw ( 10.865, -5.113, -8.667) ( 10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
52 ( 37.554, -49.775, 56.098) ( 37.561, -49.767, 56.102) ( 0.02, 0.02, 0.01)
bond ( 12.130, -26.884, 35.751) ( 12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01)
angle ( 1.671, 3.010, 0.624) ( 1.672, 3.012, 0.625) ( 0.08, 0.05, 0.07)
strbnd ( 11.182, -22.719, 19.528) ( 11.183, -22.718, 19.529) ( 0.01, 0.00, 0.00)
torsion ( -1.441, -0.016, 3.746) ( -1.441, -0.015, 3.746) ( 0.03, 0.00, 0.02)
oop ( -0.006, -0.002, 0.006) ( -0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00)
vdw ( 14.019, -3.165, -3.556) ( 14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
53 ( 57.517, 33.960, 18.680) ( 57.526, 33.965, 18.684) ( 0.02, 0.02, 0.02)
bond ( 43.256, 7.487, 14.575) ( 43.260, 7.491, 14.577) ( 0.01, 0.04, 0.01)
angle ( -5.272, -6.052, -3.749) ( -5.270, -6.051, -3.748) ( 0.03, 0.03, 0.03)
strbnd ( 14.441, 25.672, 15.790) ( 14.443, 25.673, 15.791) ( 0.01, 0.00, 0.00)
torsion ( -0.018, -1.820, 2.940) ( -0.018, -1.820, 2.940) ( 0.00, 0.02, 0.02)
oop ( -0.004, 0.006, -0.012) ( -0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00)
vdw ( 5.113, 8.667, -10.865) ( 5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
54 (-52.445, 20.194, 0.196) (-52.439, 20.201, 0.199) ( 0.01, 0.03, 0.06)
bond (-30.817, 15.080, 19.379) (-30.813, 15.086, 19.380) ( 0.01, 0.03, 0.00)
angle ( 5.186, 6.102, 3.821) ( 5.188, 6.103, 3.822) ( 0.04, 0.03, 0.02)
strbnd (-26.815, -14.634, -11.154) (-26.815, -14.635, -11.154) ( 0.00, 0.00, 0.00)
torsion ( 0.000, 1.831, -2.952) ( 0.001, 1.831, -2.951) ( 0.00, 0.01, 0.02)
oop ( -0.000, -0.005, 0.010) ( 0.000, -0.005, 0.011) ( 0.00, 0.00, 0.00)
vdw ( -0.000, 11.821, -8.908) ( 0.000, 11.821, -8.908) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
55 ( 37.554, 49.762, 56.098) ( 37.561, 49.767, 56.102) ( 0.02, 0.01, 0.01)
bond ( 12.130, 26.876, 35.751) ( 12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01)
angle ( 1.671, -3.013, 0.624) ( 1.672, -3.012, 0.625) ( 0.08, 0.05, 0.07)
strbnd ( 11.182, 22.717, 19.528) ( 11.183, 22.718, 19.529) ( 0.01, 0.00, 0.00)
torsion ( -1.441, 0.015, 3.746) ( -1.441, 0.015, 3.746) ( 0.03, 0.00, 0.02)
oop ( -0.006, 0.002, 0.006) ( -0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00)
vdw ( 14.019, 3.164, -3.556) ( 14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
56 (-38.554, 47.292, 52.205) (-38.549, 47.297, 52.209) ( 0.01, 0.01, 0.01)
bond (-12.136, 26.876, 35.751) (-12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01)
angle ( -0.007, 0.078, -0.014) ( -0.006, 0.079, -0.013) ( 0.00, 0.01, 0.00)
strbnd (-12.414, 17.157, 20.000) (-12.413, 17.159, 20.000) ( 0.01, 0.01, 0.00)
torsion ( 0.017, 0.014, 0.019) ( 0.017, 0.014, 0.019) ( 0.00, 0.00, 0.00)
oop ( 0.005, 0.002, 0.006) ( 0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00)
vdw (-14.019, 3.164, -3.556) (-14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
57 ( 47.292, 52.205, -38.554) ( 47.297, 52.209, -38.549) ( 0.01, 0.01, 0.01)
bond ( 26.876, 35.751, -12.136) ( 26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03)
angle ( 0.078, -0.014, -0.007) ( 0.079, -0.013, -0.006) ( 0.01, 0.00, 0.00)
strbnd ( 17.157, 20.000, -12.414) ( 17.159, 20.000, -12.413) ( 0.01, 0.00, 0.01)
torsion ( 0.014, 0.019, 0.017) ( 0.014, 0.019, 0.017) ( 0.00, 0.00, 0.00)
oop ( 0.002, 0.006, 0.005) ( 0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00)
vdw ( 3.164, -3.556, -14.019) ( 3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
58 ( 3.504, -53.454, 17.121) ( 3.509, -53.448, 17.126) ( 0.15, 0.01, 0.02)
bond (-12.452, -26.537, 26.356) (-12.448, -26.533, 26.357) ( 0.04, 0.01, 0.01)
angle ( -9.977, 5.381, -2.072) ( -9.975, 5.383, -2.071) ( 0.02, 0.04, 0.05)
strbnd ( 29.601, -21.772, 10.437) ( 29.601, -21.772, 10.438) ( 0.00, 0.00, 0.00)
torsion ( 1.442, -1.853, -6.723) ( 1.442, -1.853, -6.722) ( 0.02, 0.02, 0.01)
oop ( 0.004, -0.006, -0.012) ( 0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00)
vdw ( -5.113, -8.667, -10.865) ( -5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
59 ( 57.517, -33.972, 18.680) ( 57.526, -33.965, 18.684) ( 0.02, 0.02, 0.02)
bond ( 43.256, -7.494, 14.575) ( 43.260, -7.491, 14.577) ( 0.01, 0.04, 0.01)
angle ( -5.272, 6.049, -3.749) ( -5.270, 6.051, -3.748) ( 0.03, 0.03, 0.03)
strbnd ( 14.441, -25.674, 15.790) ( 14.443, -25.673, 15.791) ( 0.01, 0.00, 0.00)
torsion ( -0.018, 1.819, 2.940) ( -0.018, 1.820, 2.940) ( 0.00, 0.02, 0.02)
oop ( -0.004, -0.006, -0.012) ( -0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00)
vdw ( 5.113, -8.667, -10.865) ( 5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
60 (-52.445, -20.208, 0.196) (-52.439, -20.201, 0.199) ( 0.01, 0.04, 0.06)
bond (-30.817, -15.091, 19.379) (-30.813, -15.086, 19.380) ( 0.01, 0.03, 0.00)
angle ( 5.186, -6.105, 3.821) ( 5.188, -6.103, 3.822) ( 0.04, 0.03, 0.02)
strbnd (-26.815, 14.635, -11.154) (-26.815, 14.635, -11.154) ( 0.00, 0.00, 0.00)
torsion ( 0.000, -1.831, -2.952) ( 0.001, -1.831, -2.951) ( 0.00, 0.01, 0.02)
oop ( -0.000, 0.005, 0.010) ( 0.000, 0.005, 0.011) ( 0.00, 0.00, 0.00)
vdw ( -0.000, -11.821, -8.908) ( -0.000, -11.821, -8.908) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
ok 18 # gradients
ok 19 # energy
----------------------------------------------------------------------------------------
VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/caffeine.gpr
ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
----------------------------------------------------------------------------------------
1 ( 47.614, 10.906, 0.039) ( 47.621, 10.915, 0.093) ( 0.02, 0.08, 0.21)
bond ( 30.636, -6.297, 0.167) ( 30.642, -6.289, 0.167) ( 0.02, 0.13, 0.00)
angle ( 32.862, 34.136, 0.480) ( 32.865, 34.139, 0.480) ( 0.01, 0.01, 0.00)
strbnd (-13.324, -8.673, -0.104) (-13.325, -8.674, -0.104) ( 0.01, 0.01, 0.00)
torsion ( 0.006, 0.007, -0.513) ( 0.006, 0.007, -0.512) ( 0.00, 0.00, 0.06)
oop ( 0.002, 0.002, -0.095) ( 0.001, 0.002, -0.042) ( 0.00, 0.00, 0.50)
vdw ( -4.980, -11.257, 0.121) ( -4.980, -11.256, 0.121) ( 0.00, 0.00, 0.00)
electro ( 2.412, 2.988, -0.017) ( 2.412, 2.988, -0.017) ( 0.00, 0.00, 0.00)
2 (-60.262, -26.974, -2.058) (-60.252, -26.966, -1.947) ( 0.02, 0.03, 5.40)
bond (-30.553, -9.880, 0.169) (-30.547, -9.873, 0.169) ( 0.02, 0.07, 0.00)
angle (-46.521, -10.271, 0.396) (-46.518, -10.269, 0.396) ( 0.01, 0.02, 0.00)
strbnd ( 17.496, -2.306, -0.133) ( 17.495, -2.306, -0.133) ( 0.00, 0.03, 0.00)
torsion ( -0.025, 0.014, -1.717) ( -0.025, 0.014, -1.715) ( 0.00, 0.00, 0.08)
oop ( -0.004, 0.004, -0.489) ( -0.003, 0.003, -0.380) ( 0.00, 0.00, 5.38)
vdw ( 1.588, -12.705, -0.305) ( 1.588, -12.704, -0.305) ( 0.01, 0.00, 0.00)
electro ( -2.243, 8.169, 0.021) ( -2.243, 8.169, 0.021) ( 0.00, 0.00, 0.00)
3 ( 23.930, -14.242, 1.480) ( 23.937, -14.234, 1.356) ( 0.03, 0.06, 8.43)
bond ( 39.764, 9.492, -0.196) ( 39.769, 9.499, -0.196) ( 0.01, 0.07, 0.00)
angle ( -9.543, -33.981, 0.308) ( -9.540, -33.979, 0.308) ( 0.03, 0.01, 0.01)
strbnd ( -7.639, 9.515, -0.055) ( -7.639, 9.513, -0.055) ( 0.00, 0.01, 0.00)
torsion ( 0.011, 0.725, 0.814) ( 0.011, 0.725, 0.815) ( 0.00, 0.00, 0.09)
oop ( 0.005, 0.000, 0.631) ( 0.004, 0.000, 0.505) ( 0.00, 0.00, 7.96)
vdw ( 9.366, 0.886, 0.003) ( 9.367, 0.886, 0.003) ( 0.00, 0.00, 0.00)
electro ( -8.034, -0.879, -0.025) ( -8.034, -0.879, -0.025) ( 0.00, 0.00, 0.00)
4 ( 0.145, -4.796, -0.990) ( 0.155, -4.783, -0.870) ( 0.15, 0.26, 11.92)
bond (-10.729, -14.628, 0.267) (-10.721, -14.617, 0.267) ( 0.08, 0.07, 0.01)
angle ( 32.474, 51.618, -0.713) ( 32.476, 51.622, -0.713) ( 0.01, 0.01, 0.01)
strbnd (-21.280, -41.834, 0.455) (-21.281, -41.837, 0.455) ( 0.01, 0.01, 0.00)
torsion ( -0.002, -0.000, 0.339) ( -0.002, -0.000, 0.341) ( 0.00, 0.00, 0.04)
oop ( -0.004, -0.005, -0.706) ( -0.003, -0.004, -0.587) ( 0.00, 0.00, 8.43)
vdw ( 7.224, 10.517, -0.632) ( 7.224, 10.517, -0.632) ( 0.00, 0.00, 0.00)
electro ( -7.539, -10.463, -0.002) ( -7.539, -10.463, -0.002) ( 0.00, 0.00, 0.00)
5 ( 32.855, 54.085, -1.765) ( 32.859, 54.093, -1.793) ( 0.01, 0.01, 1.56)
bond ( 14.954, 25.801, -0.346) ( 14.956, 25.809, -0.346) ( 0.02, 0.03, 0.00)
angle ( -0.954, 0.553, 0.090) ( -0.953, 0.554, 0.090) ( 0.07, 0.01, 0.00)
strbnd ( 15.993, 27.797, -0.361) ( 15.993, 27.797, -0.362) ( 0.00, 0.00, 0.00)
torsion ( 0.001, 0.000, 0.051) ( 0.001, 0.000, 0.051) ( 0.00, 0.00, 0.00)
oop ( 0.001, 0.002, 0.182) ( 0.001, 0.001, 0.155) ( 0.00, 0.00, 0.50)
vdw ( 7.016, 4.718, -1.422) ( 7.016, 4.718, -1.422) ( 0.00, 0.00, 0.00)
electro ( -4.154, -4.786, 0.041) ( -4.154, -4.786, 0.041) ( 0.00, 0.00, 0.00)
6 ( -0.168, 8.955, 0.093) ( -0.160, 8.963, -0.035) ( 0.14, 0.09, 1.18)
bond (-14.177, 30.083, -0.172) (-14.170, 30.088, -0.172) ( 0.05, 0.02, 0.00)
angle ( 8.442, -39.763, 0.869) ( 8.444, -39.760, 0.869) ( 0.03, 0.01, 0.03)
strbnd ( 11.495, 9.907, -0.096) ( 11.495, 9.907, -0.096) ( 0.00, 0.00, 0.00)
torsion ( -0.428, -0.249, -1.278) ( -0.428, -0.249, -1.277) ( 0.00, 0.00, 0.07)
oop ( -0.000, 0.003, 0.773) ( -0.000, 0.003, 0.645) ( 0.00, 0.00, 9.94)
vdw ( -6.893, 11.755, 0.015) ( -6.893, 11.755, 0.015) ( 0.00, 0.00, 0.00)
electro ( 1.393, -2.782, -0.018) ( 1.393, -2.782, -0.018) ( 0.00, 0.00, 0.00)
7 ( -6.398, -0.930, -0.886) ( -6.384, -0.921, -0.765) ( 0.22, 0.80, 10.80)
bond ( 14.169, 8.086, 0.243) ( 14.182, 8.092, 0.243) ( 0.09, 0.08, 0.01)
angle (-42.998, -14.458, -0.436) (-42.996, -14.456, -0.436) ( 0.01, 0.02, 0.01)
strbnd ( 11.153, 0.471, 0.082) ( 11.151, 0.470, 0.082) ( 0.01, 0.04, 0.00)
torsion ( -0.004, -0.002, 0.375) ( -0.004, -0.002, 0.376) ( 0.00, 0.00, 0.03)
oop ( 0.003, -0.000, -0.845) ( 0.003, -0.000, -0.724) ( 0.00, 0.00, 10.22)
vdw ( -7.050, -0.891, -0.311) ( -7.050, -0.891, -0.311) ( 0.00, 0.01, 0.00)
electro ( 18.330, 5.865, 0.006) ( 18.330, 5.865, 0.006) ( 0.00, 0.00, 0.00)
8 (-50.729, -2.197, -0.507) (-50.718, -2.195, -0.575) ( 0.02, 0.05, 3.43)
bond (-33.079, 0.439, -0.219) (-33.068, 0.439, -0.220) ( 0.03, 0.01, 0.00)
angle ( 0.010, 0.811, 0.102) ( 0.010, 0.812, 0.102) ( 0.00, 0.09, 0.00)
strbnd (-14.392, -0.434, -0.079) (-14.392, -0.434, -0.079) ( 0.00, 0.00, 0.00)
torsion ( 0.001, -0.000, -0.096) ( 0.001, -0.000, -0.096) ( 0.00, 0.00, 0.00)
oop ( -0.002, -0.000, 0.361) ( -0.002, -0.000, 0.293) ( 0.00, 0.00, 2.44)
vdw ( -5.725, -2.617, -0.509) ( -5.725, -2.617, -0.509) ( 0.00, 0.01, 0.00)
electro ( 2.458, -0.395, -0.067) ( 2.458, -0.395, -0.067) ( 0.00, 0.00, 0.00)
9 (-32.034, -12.171, -0.517) (-32.026, -12.162, -0.554) ( 0.03, 0.07, 1.89)
bond (-31.682, -14.421, -0.455) (-31.675, -14.415, -0.455) ( 0.02, 0.04, 0.00)
angle ( 5.174, 7.290, 0.065) ( 5.177, 7.293, 0.066) ( 0.05, 0.03, 0.00)
strbnd ( -6.582, -2.350, -0.240) ( -6.583, -2.351, -0.240) ( 0.02, 0.05, 0.00)
torsion ( 0.000, 0.005, -0.080) ( 0.000, 0.005, -0.079) ( 0.00, 0.00, 0.01)
oop ( -0.001, -0.003, 0.207) ( -0.000, -0.002, 0.169) ( 0.00, 0.00, 0.78)
vdw ( 1.438, -3.381, -0.019) ( 1.438, -3.381, -0.019) ( 0.00, 0.00, 0.00)
electro ( -0.381, 0.689, 0.005) ( -0.381, 0.689, 0.005) ( 0.00, 0.00, 0.00)
10 (-11.709, -23.421, -0.019) (-11.704, -23.415, -0.082) ( 0.04, 0.03, 0.12)
bond (-32.483, -35.767, -0.526) (-32.480, -35.763, -0.526) ( 0.01, 0.01, 0.01)
angle ( 26.625, 6.434, -0.197) ( 26.627, 6.434, -0.197) ( 0.01, 0.01, 0.00)
strbnd ( -1.629, 3.816, 0.065) ( -1.629, 3.816, 0.065) ( 0.01, 0.01, 0.00)
torsion ( 0.008, -0.005, 0.486) ( 0.008, -0.005, 0.486) ( 0.00, 0.00, 0.02)
oop ( 0.002, -0.005, 0.355) ( 0.001, -0.005, 0.291) ( 0.00, 0.00, 2.26)
vdw ( -3.198, -3.532, -0.228) ( -3.198, -3.531, -0.228) ( 0.00, 0.00, 0.00)
electro ( -1.035, 5.639, 0.027) ( -1.035, 5.639, 0.027) ( 0.00, 0.00, 0.00)
11 ( 35.827, 8.607, -0.338) ( 35.834, 8.614, -0.245) ( 0.02, 0.08, 3.13)
bond ( 44.495, 11.383, 0.093) ( 44.502, 11.390, 0.093) ( 0.01, 0.06, 0.00)
angle ( -0.477, -4.825, -0.116) ( -0.475, -4.823, -0.116) ( 0.09, 0.05, 0.00)
strbnd (-12.211, 2.309, 0.059) (-12.213, 2.308, 0.059) ( 0.02, 0.02, 0.00)
torsion ( -0.001, -0.001, 0.053) ( -0.001, -0.001, 0.054) ( 0.00, 0.00, 0.00)
oop ( -0.000, 0.010, -0.488) ( -0.000, 0.008, -0.397) ( 0.00, 0.00, 4.49)
vdw ( 4.096, -0.193, 0.062) ( 4.096, -0.193, 0.062) ( 0.00, 0.00, 0.00)
electro ( -0.073, -0.076, -0.001) ( -0.073, -0.076, -0.001) ( 0.00, 0.00, 0.00)
12 ( 16.696, 4.159, 1.198) ( 16.701, 4.165, 1.188) ( 0.03, 0.16, 0.77)
bond ( 20.776, 7.319, 0.909) ( 20.781, 7.324, 0.914) ( 0.02, 0.06, 0.43)
angle (-13.754, -4.812, -0.102) (-13.752, -4.809, -0.101) ( 0.01, 0.04, 0.02)
strbnd ( 12.427, 3.908, 0.157) ( 12.424, 3.908, 0.156) ( 0.02, 0.02, 0.01)
torsion ( -0.002, -0.005, 0.222) ( -0.002, -0.005, 0.222) ( 0.00, 0.00, 0.00)
oop ( -0.001, -0.001, 0.057) ( -0.000, -0.001, 0.042) ( 0.00, 0.00, 0.09)
vdw ( -1.953, -4.180, -0.065) ( -1.953, -4.180, -0.065) ( 0.00, 0.00, 0.00)
electro ( -0.796, 1.928, 0.020) ( -0.796, 1.928, 0.020) ( 0.00, 0.00, 0.00)
13 (-13.757, -4.403, 1.127) (-13.752, -4.397, 1.147) ( 0.04, 0.15, 1.78)
bond (-22.923, -0.335, 0.145) (-22.919, -0.330, 0.150) ( 0.02, 0.16, 0.07)
angle ( 7.410, 2.850, -0.382) ( 7.411, 2.852, -0.380) ( 0.03, 0.07, 0.06)
strbnd ( 0.558, -0.831, -0.003) ( 0.557, -0.831, -0.003) ( 0.07, 0.03, 0.00)
torsion ( 0.051, -3.726, 1.437) ( 0.051, -3.726, 1.438) ( 0.00, 0.00, 0.01)
oop ( -0.001, -0.000, -0.079) ( -0.001, -0.000, -0.065) ( 0.00, 0.00, 0.11)
vdw ( 6.098, -3.967, 0.005) ( 6.098, -3.967, 0.005) ( 0.00, 0.00, 0.00)
electro ( -4.950, 1.606, 0.003) ( -4.950, 1.606, 0.003) ( 0.00, 0.00, 0.00)
14 ( 9.355, -11.349, 3.836) ( 9.361, -11.344, 3.856) ( 0.06, 0.05, 0.53)
bond ( 11.197, -20.692, -0.065) ( 11.201, -20.688, -0.061) ( 0.04, 0.02, 0.03)
angle ( -3.458, 7.005, -0.620) ( -3.456, 7.007, -0.619) ( 0.06, 0.03, 0.09)
strbnd ( 0.022, 0.227, 0.010) ( 0.021, 0.226, 0.009) ( 0.00, 0.02, 0.00)
torsion ( 2.182, 1.253, 4.593) ( 2.182, 1.253, 4.593) ( 0.00, 0.00, 0.00)
oop ( 0.000, -0.001, -0.092) ( 0.000, -0.001, -0.078) ( 0.00, 0.00, 0.13)
vdw ( -4.679, 7.355, -0.008) ( -4.679, 7.355, -0.008) ( 0.00, 0.00, 0.00)
electro ( 4.091, -6.495, 0.019) ( 4.091, -6.495, 0.019) ( 0.00, 0.00, 0.00)
15 ( -0.465, 5.538, 0.483) ( -0.465, 5.543, 0.432) ( 0.04, 0.09, 2.45)
bond ( -0.036, 7.926, 0.175) ( -0.036, 7.930, 0.175) ( 0.00, 0.05, 0.00)
angle ( -5.802, -0.026, -0.014) ( -5.802, -0.026, -0.014) ( 0.01, 0.00, 0.00)
strbnd ( 3.604, -0.129, -0.013) ( 3.604, -0.129, -0.013) ( 0.00, 0.00, 0.00)
torsion ( 0.001, -0.003, 0.136) ( 0.001, -0.003, 0.136) ( 0.00, 0.00, 0.00)
oop ( 0.000, -0.005, 0.223) ( 0.000, -0.004, 0.172) ( 0.00, 0.00, 1.13)
vdw ( 1.248, -1.217, -0.011) ( 1.248, -1.217, -0.011) ( 0.00, 0.00, 0.00)
electro ( 0.520, -1.008, -0.012) ( 0.520, -1.008, -0.012) ( 0.00, 0.00, 0.00)
16 ( 3.795, -2.075, -0.170) ( 3.796, -2.072, -0.169) ( 0.02, 0.17, 0.01)
bond ( -0.033, -1.994, -0.084) ( -0.033, -1.991, -0.084) ( 0.00, 0.17, 0.00)
angle ( 5.569, -0.090, -0.056) ( 5.570, -0.090, -0.056) ( 0.01, 0.00, 0.00)
strbnd ( 2.049, 1.116, 0.067) ( 2.049, 1.116, 0.067) ( 0.00, 0.00, 0.00)
torsion ( 0.000, 0.000, -0.009) ( 0.000, 0.000, -0.009) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -3.791, -1.108, -0.087) ( -3.791, -1.108, -0.087) ( 0.00, 0.00, 0.00)
electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
17 ( 3.734, 1.697, 3.317) ( 3.735, 1.697, 3.320) ( 0.03, 0.05, 0.08)
bond ( -0.653, 0.424, 1.150) ( -0.653, 0.424, 1.152) ( 0.05, 0.01, 0.21)
angle ( 4.116, 2.173, 1.530) ( 4.116, 2.174, 1.530) ( 0.01, 0.02, 0.01)
strbnd ( 2.185, 0.599, -0.219) ( 2.185, 0.599, -0.219) ( 0.00, 0.00, 0.00)
torsion ( 0.003, -0.008, 0.004) ( 0.003, -0.008, 0.004) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.916, -1.492, 0.852) ( -1.916, -1.492, 0.852) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
18 ( 3.357, 1.877, -3.735) ( 3.358, 1.877, -3.733) ( 0.04, 0.05, 0.07)
bond ( -0.951, 0.766, -1.640) ( -0.950, 0.766, -1.638) ( 0.07, 0.04, 0.14)
angle ( 4.217, 2.283, -1.378) ( 4.217, 2.284, -1.377) ( 0.01, 0.02, 0.01)
strbnd ( 2.195, 0.574, 0.319) ( 2.195, 0.574, 0.319) ( 0.00, 0.00, 0.00)
torsion ( -0.003, 0.007, 0.005) ( -0.003, 0.007, 0.005) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -2.102, -1.754, -1.042) ( -2.101, -1.754, -1.042) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
19 ( -0.948, 1.749, -2.994) ( -0.947, 1.750, -2.991) ( 0.08, 0.04, 0.10)
bond ( 0.687, 0.547, -1.969) ( 0.688, 0.547, -1.967) ( 0.02, 0.01, 0.15)
angle ( -2.117, 0.190, -0.687) ( -2.116, 0.190, -0.687) ( 0.02, 0.01, 0.01)
strbnd ( -1.351, -0.031, 0.069) ( -1.351, -0.031, 0.069) ( 0.00, 0.00, 0.00)
torsion ( -0.009, 1.344, 0.371) ( -0.009, 1.344, 0.371) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 1.840, -0.300, -0.777) ( 1.840, -0.300, -0.777) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
20 ( 3.214, -1.427, 1.320) ( 3.215, -1.424, 1.320) ( 0.03, 0.21, 0.05)
bond ( 0.757, -1.956, 0.504) ( 0.757, -1.953, 0.504) ( 0.03, 0.15, 0.01)
angle ( -2.944, -1.085, 0.217) ( -2.943, -1.085, 0.218) ( 0.02, 0.01, 0.01)
strbnd ( -1.362, 0.055, -0.006) ( -1.362, 0.055, -0.006) ( 0.00, 0.00, 0.00)
torsion ( -0.001, -0.023, -0.087) ( -0.001, -0.023, -0.087) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 6.765, 1.580, 0.691) ( 6.765, 1.580, 0.691) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
21 ( 1.311, 2.298, 1.796) ( 1.312, 2.300, 1.798) ( 0.07, 0.08, 0.10)
bond ( 0.773, 1.536, 1.536) ( 0.773, 1.538, 1.538) ( 0.03, 0.10, 0.10)
angle ( -2.380, 0.642, 0.554) ( -2.380, 0.642, 0.554) ( 0.02, 0.02, 0.01)
strbnd ( -1.349, -0.045, -0.017) ( -1.349, -0.045, -0.017) ( 0.00, 0.00, 0.00)
torsion ( -0.034, 1.670, -1.653) ( -0.034, 1.670, -1.653) ( 0.00, 0.00, 0.00)
oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 4.301, -1.506, 1.375) ( 4.301, -1.506, 1.375) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
22 ( -2.919, 0.875, 1.448) ( -2.916, 0.876, 1.450) ( 0.08, 0.06, 0.11)
bond ( -1.870, -0.110, 1.417) ( -1.868, -0.110, 1.418) ( 0.12, 0.00, 0.09)
angle ( 0.520, -2.593, 0.484) ( 0.520, -2.593, 0.484) ( 0.01, 0.02, 0.01)
strbnd ( 0.654, -1.205, 0.011) ( 0.654, -1.205, 0.011) ( 0.00, 0.00, 0.00)
torsion ( -1.476, -0.834, -2.010) ( -1.476, -0.834, -2.010) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.746, 5.617, 1.547) ( -0.746, 5.617, 1.547) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
23 ( -2.177, 4.626, 0.844) ( -2.175, 4.628, 0.845) ( 0.08, 0.05, 0.06)
bond ( 1.483, 1.776, 0.765) ( 1.485, 1.778, 0.766) ( 0.09, 0.10, 0.03)
angle ( 2.624, -2.307, 0.268) ( 2.625, -2.307, 0.268) ( 0.01, 0.01, 0.01)
strbnd ( 0.634, -1.241, -0.006) ( 0.634, -1.242, -0.006) ( 0.00, 0.00, 0.00)
torsion ( 0.519, 0.264, -1.620) ( 0.519, 0.264, -1.620) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -7.437, 6.134, 1.436) ( -7.437, 6.134, 1.436) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
24 ( -0.385, -1.508, -3.050) ( -0.385, -1.508, -3.047) ( 0.03, 0.04, 0.10)
bond ( -0.615, 0.404, -1.895) ( -0.615, 0.404, -1.892) ( 0.02, 0.01, 0.16)
angle ( 0.873, -1.806, -0.669) ( 0.873, -1.806, -0.669) ( 0.04, 0.03, 0.01)
strbnd ( 0.665, -1.206, 0.041) ( 0.665, -1.206, 0.041) ( 0.00, 0.00, 0.00)
torsion ( -0.796, -0.434, 0.166) ( -0.796, -0.434, 0.166) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.512, 1.534, -0.692) ( -0.512, 1.534, -0.692) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
ok 20 # gradients
ok 21 # energy
----------------------------------------------------------------------------------------
VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/cholesterol.gpr
ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
----------------------------------------------------------------------------------------
1 ( 0.967, 0.259, -0.197) ( 0.972, 0.264, -0.191) ( 0.49, 0.14, 0.12)
bond ( 0.905, 2.623, 8.120) ( 0.909, 2.627, 8.124) ( 0.37, 0.15, 0.05)
angle ( 7.385, 0.772, -9.892) ( 7.388, 0.774, -9.889) ( 0.03, 0.16, 0.02)
strbnd ( 0.181, 1.490, -0.840) ( 0.180, 1.489, -0.841) ( 0.02, 0.06, 0.05)
torsion ( -3.658, -1.057, 2.616) ( -3.658, -1.057, 2.616) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -3.221, -3.068, -0.045) ( -3.221, -3.068, -0.045) ( 0.00, 0.00, 0.00)
electro ( -0.625, -0.501, -0.156) ( -0.625, -0.501, -0.156) ( 0.00, 0.00, 0.00)
2 ( 0.736, 0.034, 0.004) ( 0.742, 0.039, 0.010) ( 0.41, 0.02, 0.00)
bond ( 11.123, -1.351, -2.048) ( 11.127, -1.347, -2.044) ( 0.04, 0.29, 0.21)
angle ( -8.045, 1.278, 9.737) ( -8.043, 1.280, 9.739) ( 0.03, 0.16, 0.02)
strbnd ( 0.965, -2.280, 1.631) ( 0.965, -2.281, 1.630) ( 0.07, 0.04, 0.02)
torsion ( 4.294, 0.736, -3.479) ( 4.294, 0.736, -3.478) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -7.601, 1.652, -5.836) ( -7.601, 1.652, -5.836) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
3 ( 0.562, 0.076, -0.092) ( 0.566, 0.081, -0.087) ( 0.27, 0.04, 0.05)
bond ( 6.097, -9.677, 17.390) ( 6.101, -9.673, 17.394) ( 0.06, 0.04, 0.02)
angle ( -1.378, 4.252, -13.110) ( -1.376, 4.254, -13.108) ( 0.15, 0.05, 0.02)
strbnd ( 0.257, 0.181, -0.552) ( 0.256, 0.180, -0.552) ( 0.03, 0.01, 0.03)
torsion ( -0.355, 2.764, 0.802) ( -0.355, 2.764, 0.802) ( 0.00, 0.00, 0.01)
oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -4.059, 2.557, -4.623) ( -4.059, 2.557, -4.623) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
4 ( 1.701, 0.453, 0.308) ( 1.706, 0.472, 0.382) ( 0.30, 0.89, 2.27)
bond ( 8.642, 10.885, -8.146) ( 8.646, 10.889, -8.142) ( 0.04, 0.04, 0.05)
angle ( -7.598, -8.113, 12.883) ( -7.596, -8.111, 12.884) ( 0.03, 0.02, 0.01)
strbnd ( -1.384, 1.903, -1.050) ( -1.385, 1.903, -1.050) ( 0.08, 0.03, 0.05)
torsion ( 3.685, 2.177, -4.847) ( 3.685, 2.177, -4.846) ( 0.00, 0.00, 0.00)
oop ( -0.002, -0.088, -0.446) ( -0.002, -0.075, -0.377) ( 0.00, 0.12, 3.03)
vdw ( -1.895, -6.707, 1.430) ( -1.894, -6.706, 1.430) ( 0.00, 0.00, 0.00)
electro ( 0.253, 0.395, 0.484) ( 0.253, 0.395, 0.484) ( 0.00, 0.00, 0.00)
5 ( -7.881, 4.561, -0.394) ( -7.870, 4.527, -0.600) ( 0.14, 0.76, 8.12)
bond (-12.705, 14.137, -1.636) (-12.697, 14.141, -1.636) ( 0.06, 0.03, 0.02)
angle ( 1.253, 3.126, -9.477) ( 1.254, 3.128, -9.476) ( 0.12, 0.05, 0.01)
strbnd ( 1.419, -3.117, 0.027) ( 1.419, -3.117, 0.027) ( 0.04, 0.02, 0.00)
torsion ( -0.255, 1.581, 7.797) ( -0.255, 1.581, 7.798) ( 0.00, 0.00, 0.01)
oop ( -0.011, 0.244, 1.272) ( -0.008, 0.203, 1.063) ( 0.00, 0.98, 16.38)
vdw ( 0.999, -11.742, 1.783) ( 0.999, -11.742, 1.783) ( 0.02, 0.00, 0.00)
electro ( 1.419, 0.332, -0.159) ( 1.419, 0.332, -0.159) ( 0.00, 0.00, 0.00)
6 ( 8.807, -4.640, 1.194) ( 8.816, -4.626, 1.216) ( 0.11, 0.29, 1.77)
bond ( 3.884, 4.853, -0.204) ( 3.892, 4.858, -0.204) ( 0.19, 0.11, 0.01)
angle ( 1.621, -0.921, 2.154) ( 1.622, -0.919, 2.155) ( 0.08, 0.16, 0.02)
strbnd ( -1.690, 1.656, -0.349) ( -1.691, 1.655, -0.349) ( 0.04, 0.03, 0.00)
torsion ( -0.062, -0.722, -2.668) ( -0.062, -0.722, -2.667) ( 0.00, 0.00, 0.04)
oop ( -0.011, -0.030, -0.074) ( -0.010, -0.023, -0.055) ( 0.00, 0.02, 0.14)
vdw ( 4.938, -9.590, 2.718) ( 4.938, -9.589, 2.718) ( 0.00, 0.00, 0.00)
electro ( 0.127, 0.114, -0.383) ( 0.127, 0.114, -0.383) ( 0.00, 0.00, 0.00)
7 ( -0.810, 0.444, -0.283) ( -0.806, 0.452, -0.254) ( 0.32, 0.37, 0.83)
bond (-11.282, 11.208, 0.541) (-11.278, 11.212, 0.545) ( 0.04, 0.03, 0.24)
angle ( 9.286, -4.053, -3.402) ( 9.288, -4.051, -3.400) ( 0.02, 0.05, 0.04)
strbnd ( 0.811, -0.072, -0.853) ( 0.810, -0.073, -0.854) ( 0.06, 0.01, 0.03)
torsion ( -1.331, -0.869, 0.696) ( -1.331, -0.869, 0.696) ( 0.00, 0.00, 0.02)
oop ( 0.009, -0.020, -0.131) ( 0.007, -0.017, -0.108) ( 0.00, 0.01, 0.31)
vdw ( 0.881, -5.592, 2.703) ( 0.881, -5.592, 2.703) ( 0.01, 0.00, 0.00)
electro ( 0.815, -0.158, 0.163) ( 0.815, -0.158, 0.163) ( 0.00, 0.00, 0.00)
8 ( 0.736, 0.178, 0.067) ( 0.740, 0.183, 0.072) ( 0.35, 0.09, 0.04)
bond ( -1.261, -2.729, -19.147) ( -1.258, -2.725, -19.143) ( 0.27, 0.13, 0.02)
angle ( -9.942, 7.503, 26.405) ( -9.940, 7.505, 26.407) ( 0.02, 0.03, 0.01)
strbnd ( 4.138, 2.113, 0.872) ( 4.137, 2.112, 0.871) ( 0.02, 0.04, 0.03)
torsion ( 2.267, -2.809, -7.166) ( 2.267, -2.809, -7.166) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 5.533, -3.900, -0.897) ( 5.533, -3.899, -0.897) ( 0.00, 0.00, 0.00)
electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
9 ( 0.364, 0.232, -0.008) ( 0.369, 0.237, -0.002) ( 0.20, 0.11, 0.00)
bond ( -6.983, 11.163, 5.799) ( -6.980, 11.166, 5.803) ( 0.06, 0.03, 0.07)
angle ( 6.589, 0.564, -10.864) ( 6.592, 0.566, -10.862) ( 0.04, 0.12, 0.02)
strbnd ( -4.331, -9.696, 0.323) ( -4.332, -9.697, 0.323) ( 0.02, 0.01, 0.01)
torsion ( 0.192, 1.536, 1.287) ( 0.192, 1.536, 1.287) ( 0.00, 0.00, 0.01)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 4.897, -3.334, 3.446) ( 4.897, -3.334, 3.447) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
10 ( 0.279, 0.320, 0.215) ( 0.284, 0.326, 0.221) ( 0.13, 0.18, 0.13)
bond ( 3.926, 16.947, -8.842) ( 3.929, 16.951, -8.838) ( 0.09, 0.02, 0.05)
angle ( -6.642, -8.727, 8.491) ( -6.640, -8.725, 8.493) ( 0.03, 0.02, 0.02)
strbnd ( -1.913, -4.925, 2.830) ( -1.914, -4.925, 2.830) ( 0.05, 0.01, 0.02)
torsion ( -1.013, -0.173, -1.195) ( -1.013, -0.173, -1.195) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 5.922, -2.802, -1.070) ( 5.922, -2.802, -1.070) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
11 ( 0.045, 0.535, 0.496) ( 0.051, 0.539, 0.502) ( 0.03, 0.24, 0.29)
bond (-22.008, -2.471, -8.891) (-22.004, -2.468, -8.886) ( 0.02, 0.14, 0.05)
angle ( 15.128, 5.024, 5.636) ( 15.130, 5.026, 5.638) ( 0.01, 0.04, 0.03)
strbnd ( 6.334, 1.549, 3.089) ( 6.333, 1.548, 3.089) ( 0.01, 0.06, 0.02)
torsion ( -1.616, 1.448, 1.166) ( -1.616, 1.448, 1.166) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 2.209, -5.015, -0.504) ( 2.209, -5.015, -0.504) ( 0.00, 0.00, 0.00)
electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
12 ( 0.018, -0.028, -0.133) ( 0.022, -0.023, -0.128) ( 0.01, 0.01, 0.07)
bond (-12.958, 14.537, 15.529) (-12.956, 14.540, 15.533) ( 0.02, 0.02, 0.03)
angle ( 5.486, -21.711, -16.528) ( 5.488, -21.709, -16.526) ( 0.04, 0.01, 0.01)
strbnd ( 4.156, 8.341, -1.058) ( 4.155, 8.340, -1.059) ( 0.02, 0.01, 0.04)
torsion ( 0.521, -0.105, -0.116) ( 0.521, -0.105, -0.116) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 2.814, -1.090, 2.040) ( 2.814, -1.090, 2.040) ( 0.00, 0.01, 0.00)
electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
13 ( -0.345, -0.098, -0.425) ( -0.340, -0.093, -0.420) ( 0.16, 0.05, 0.21)
bond ( 19.196, -25.927, -5.472) ( 19.199, -25.923, -5.468) ( 0.02, 0.01, 0.07)
angle (-20.973, 31.110, 6.384) (-20.971, 31.112, 6.386) ( 0.01, 0.01, 0.03)
strbnd ( -1.801, -4.659, 1.967) ( -1.802, -4.660, 1.966) ( 0.04, 0.02, 0.03)
torsion ( 2.190, -1.303, -1.287) ( 2.190, -1.303, -1.287) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 1.043, 0.681, -2.017) ( 1.043, 0.681, -2.017) ( 0.01, 0.00, 0.00)
electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
14 ( -0.307, -0.668, -1.189) ( -0.302, -0.663, -1.183) ( 0.14, 0.32, 0.49)
bond (-22.467, 22.959, -11.970) (-22.463, 22.963, -11.965) ( 0.01, 0.02, 0.04)
angle ( 20.677, -26.111, 8.252) ( 20.679, -26.109, 8.254) ( 0.01, 0.01, 0.02)
strbnd ( 1.372, -1.663, -0.432) ( 1.371, -1.664, -0.432) ( 0.07, 0.05, 0.02)
torsion ( -0.738, 1.381, 1.027) ( -0.738, 1.381, 1.027) ( 0.00, 0.00, 0.01)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.849, 2.766, 1.934) ( 0.849, 2.766, 1.934) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
15 ( -0.779, -0.703, -0.742) ( -0.774, -0.698, -0.735) ( 0.36, 0.34, 0.45)
bond ( 11.046, -27.491, 7.813) ( 11.049, -27.488, 7.817) ( 0.03, 0.01, 0.06)
angle (-13.695, 29.364, -9.854) (-13.693, 29.366, -9.852) ( 0.01, 0.01, 0.02)
strbnd ( -1.160, 1.909, -1.027) ( -1.161, 1.909, -1.027) ( 0.08, 0.04, 0.03)
torsion ( 0.502, -0.879, -1.143) ( 0.502, -0.879, -1.143) ( 0.00, 0.00, 0.01)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 2.527, -3.606, 3.470) ( 2.528, -3.606, 3.470) ( 0.00, 0.00, 0.00)
electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
16 ( -1.065, -0.614, 1.036) ( -1.061, -0.609, 1.042) ( 0.45, 0.30, 0.57)
bond ( -9.763, 20.766, -9.836) ( -9.759, 20.769, -9.832) ( 0.04, 0.02, 0.05)
angle ( 9.857, -21.778, 9.882) ( 9.859, -21.776, 9.884) ( 0.02, 0.01, 0.02)
strbnd ( 0.357, 0.332, 0.998) ( 0.356, 0.331, 0.998) ( 0.03, 0.03, 0.03)
torsion ( -0.978, 0.700, 0.353) ( -0.978, 0.700, 0.353) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.539, -0.634, -0.360) ( -0.539, -0.634, -0.360) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
17 ( -1.087, -1.069, 0.177) ( -1.083, -1.064, 0.183) ( 0.43, 0.46, 0.10)
bond ( -1.901, -13.454, 13.464) ( -1.897, -13.450, 13.468) ( 0.18, 0.03, 0.03)
angle ( 1.193, 9.826, -16.679) ( 1.195, 9.828, -16.677) ( 0.18, 0.02, 0.01)
strbnd ( -3.337, 0.795, 1.409) ( -3.338, 0.794, 1.408) ( 0.03, 0.08, 0.02)
torsion ( 0.974, 1.005, 1.909) ( 0.974, 1.005, 1.909) ( 0.00, 0.01, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 1.983, 0.759, 0.074) ( 1.983, 0.759, 0.074) ( 0.00, 0.00, 0.00)
electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
18 ( -0.972, -1.131, 0.537) ( -0.966, -1.126, 0.543) ( 0.57, 0.45, 0.31)
bond ( 8.970, -7.168, -3.472) ( 8.974, -7.164, -3.467) ( 0.05, 0.06, 0.13)
angle ( -7.660, 2.779, 4.648) ( -7.658, 2.781, 4.650) ( 0.02, 0.07, 0.04)
strbnd ( -0.534, -1.586, 1.106) ( -0.535, -1.587, 1.106) ( 0.03, 0.05, 0.04)
torsion ( -0.534, -0.161, -0.695) ( -0.534, -0.161, -0.695) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.214, 5.005, -1.050) ( -1.214, 5.005, -1.050) ( 0.01, 0.00, 0.00)
electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
19 ( -0.892, -1.390, -0.413) ( -0.887, -1.384, -0.407) ( 0.44, 0.43, 0.23)
bond (-14.431, 0.239, -5.354) (-14.427, 0.243, -5.350) ( 0.03, 0.11, 0.08)
angle ( 5.190, -0.465, 6.381) ( 5.192, -0.463, 6.382) ( 0.04, 0.09, 0.03)
strbnd ( 2.347, -0.745, 1.442) ( 2.346, -0.746, 1.441) ( 0.04, 0.03, 0.03)
torsion ( 0.871, -0.786, -1.907) ( 0.871, -0.786, -1.907) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 5.131, 0.367, -0.974) ( 5.131, 0.367, -0.974) ( 0.00, 0.00, 0.00)
electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
20 ( -1.255, 0.127, -0.110) ( -1.249, 0.133, -0.106) ( 0.48, 0.08, 0.05)
bond ( 4.252, -7.565, 15.329) ( 4.256, -7.560, 15.333) ( 0.11, 0.06, 0.03)
angle ( 1.408, 3.130, -7.552) ( 1.409, 3.132, -7.550) ( 0.13, 0.06, 0.03)
strbnd ( 0.392, 0.525, -4.232) ( 0.392, 0.524, -4.233) ( 0.02, 0.03, 0.02)
torsion ( -2.747, 1.008, 0.725) ( -2.747, 1.008, 0.725) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -4.560, 3.029, -4.380) ( -4.560, 3.029, -4.380) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
21 ( 0.264, 0.125, -0.017) ( 0.269, 0.129, -0.012) ( 0.13, 0.06, 0.01)
bond ( 20.008, -3.510, -2.218) ( 20.012, -3.507, -2.215) ( 0.02, 0.09, 0.15)
angle (-15.231, -7.030, 0.649) (-15.229, -7.028, 0.651) ( 0.01, 0.03, 0.15)
strbnd ( -8.351, 11.149, 4.002) ( -8.352, 11.148, 4.001) ( 0.01, 0.01, 0.02)
torsion ( 1.984, -2.010, -1.712) ( 1.984, -2.010, -1.712) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 1.854, 1.526, -0.737) ( 1.854, 1.526, -0.737) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
22 ( 0.427, 0.342, -0.042) ( 0.433, 0.348, -0.037) ( 0.25, 0.20, 0.02)
bond ( 4.959, -8.811, -19.046) ( 4.964, -8.806, -19.042) ( 0.09, 0.05, 0.02)
angle ( -3.781, 3.630, 13.839) ( -3.779, 3.632, 13.841) ( 0.05, 0.05, 0.01)
strbnd ( 1.990, -1.284, -2.382) ( 1.989, -1.285, -2.383) ( 0.02, 0.04, 0.04)
torsion ( -0.424, -0.578, 0.131) ( -0.424, -0.578, 0.131) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -2.317, 7.386, 7.417) ( -2.317, 7.386, 7.417) ( 0.01, 0.00, 0.00)
electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
23 ( 0.262, 0.237, 0.013) ( 0.267, 0.243, 0.019) ( 0.12, 0.14, 0.01)
bond ( -9.101, -14.027, 14.486) ( -9.097, -14.023, 14.490) ( 0.04, 0.03, 0.03)
angle ( 10.251, 5.425, -14.704) ( 10.253, 5.427, -14.702) ( 0.02, 0.04, 0.01)
strbnd ( 4.541, -0.227, 0.888) ( 4.540, -0.227, 0.888) ( 0.02, 0.01, 0.06)
torsion ( -1.610, 3.720, 3.452) ( -1.610, 3.720, 3.452) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -3.819, 5.346, -4.109) ( -3.819, 5.346, -4.109) ( 0.00, 0.00, 0.00)
electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
24 ( 0.357, 0.362, 0.364) ( 0.362, 0.367, 0.370) ( 0.18, 0.17, 0.22)
bond ( 21.264, -13.824, -2.826) ( 21.268, -13.820, -2.821) ( 0.02, 0.03, 0.16)
angle (-16.268, 12.918, 11.920) (-16.266, 12.920, 11.922) ( 0.01, 0.02, 0.01)
strbnd ( -2.042, -2.702, 2.306) ( -2.043, -2.703, 2.305) ( 0.04, 0.04, 0.01)
torsion ( 0.242, -0.309, -3.665) ( 0.242, -0.309, -3.665) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -2.840, 4.280, -7.371) ( -2.839, 4.280, -7.371) ( 0.01, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
25 ( 0.298, 0.643, 0.076) ( 0.302, 0.648, 0.081) ( 0.13, 0.32, 0.04)
bond (-17.007, -1.605, 19.177) (-17.004, -1.602, 19.181) ( 0.02, 0.21, 0.02)
angle ( 20.289, -11.578, -20.050) ( 20.291, -11.576, -20.048) ( 0.01, 0.02, 0.01)
strbnd ( 0.219, 4.268, -0.478) ( 0.218, 4.267, -0.478) ( 0.02, 0.02, 0.02)
torsion ( -1.834, 2.984, 4.550) ( -1.834, 2.984, 4.550) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.369, 6.574, -3.124) ( -1.369, 6.574, -3.124) ( 0.01, 0.00, 0.00)
electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
26 ( 1.237, -0.464, 0.129) ( 1.240, -0.447, 0.209) ( 0.28, 0.80, 1.04)
bond ( 15.847, -1.098, -7.962) ( 15.850, -1.095, -7.959) ( 0.02, 0.29, 0.04)
angle (-11.285, -1.723, 11.202) (-11.283, -1.722, 11.203) ( 0.02, 0.12, 0.02)
strbnd ( -2.536, 2.403, 1.664) ( -2.537, 2.402, 1.663) ( 0.03, 0.03, 0.04)
torsion ( 1.195, -2.901, -3.945) ( 1.195, -2.901, -3.945) ( 0.00, 0.00, 0.01)
oop ( 0.005, -0.076, -0.452) ( 0.004, -0.063, -0.376) ( 0.00, 0.10, 3.40)
vdw ( -1.368, 2.242, -0.525) ( -1.367, 2.242, -0.525) ( 0.01, 0.00, 0.00)
electro ( -0.621, 0.690, 0.148) ( -0.621, 0.690, 0.148) ( 0.00, 0.00, 0.00)
27 ( 0.236, 0.612, 0.037) ( 0.242, 0.618, 0.042) ( 0.14, 0.35, 0.02)
bond ( 5.055, -10.233, -17.302) ( 5.059, -10.229, -17.298) ( 0.09, 0.04, 0.02)
angle ( -3.183, 7.842, 10.800) ( -3.181, 7.843, 10.802) ( 0.06, 0.02, 0.02)
strbnd ( 1.203, 0.907, -0.607) ( 1.203, 0.907, -0.608) ( 0.04, 0.05, 0.06)
torsion ( -0.959, -0.405, -0.114) ( -0.959, -0.405, -0.114) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.881, 2.501, 7.260) ( -1.880, 2.501, 7.260) ( 0.01, 0.00, 0.00)
electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
28 ( 0.896, -0.479, -0.925) ( 0.900, -0.477, -0.920) ( 0.38, 0.08, 0.45)
bond ( 7.820, 3.623, -3.208) ( 7.824, 3.624, -3.204) ( 0.05, 0.03, 0.12)
angle ( -2.167, 1.247, 4.426) ( -2.166, 1.247, 4.428) ( 0.01, 0.03, 0.03)
strbnd ( 0.310, 0.219, 0.140) ( 0.310, 0.219, 0.140) ( 0.00, 0.00, 0.01)
torsion ( 0.871, -2.454, -0.635) ( 0.871, -2.454, -0.635) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -3.614, -2.920, -1.379) ( -3.614, -2.920, -1.379) ( 0.00, 0.00, 0.00)
electro ( -2.324, -0.193, -0.270) ( -2.323, -0.193, -0.270) ( 0.00, 0.00, 0.00)
29 ( 0.408, 0.492, 0.031) ( 0.409, 0.493, 0.034) ( 0.03, 0.06, 0.01)
bond ( -1.093, 2.730, 5.745) ( -1.093, 2.731, 5.748) ( 0.01, 0.02, 0.04)
angle ( -0.447, -1.804, 0.772) ( -0.446, -1.803, 0.772) ( 0.03, 0.03, 0.01)
strbnd ( -0.651, -1.825, -2.101) ( -0.651, -1.825, -2.101) ( 0.00, 0.00, 0.00)
torsion ( 1.322, -0.173, 0.334) ( 1.322, -0.173, 0.334) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 1.277, 1.563, -4.719) ( 1.277, 1.563, -4.719) ( 0.01, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
30 ( 0.503, 0.033, 0.106) ( 0.504, 0.034, 0.109) ( 0.04, 0.00, 0.03)
bond ( 0.388, -0.566, -1.877) ( 0.388, -0.566, -1.874) ( 0.01, 0.02, 0.16)
angle ( -1.222, 1.435, -0.686) ( -1.222, 1.436, -0.686) ( 0.05, 0.04, 0.00)
strbnd ( -0.562, 0.515, 1.009) ( -0.562, 0.515, 1.009) ( 0.00, 0.00, 0.00)
torsion ( -1.037, 0.246, -0.289) ( -1.037, 0.246, -0.289) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 2.936, -1.598, 1.950) ( 2.936, -1.598, 1.950) ( 0.00, 0.01, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
31 ( 0.438, 0.182, 0.134) ( 0.439, 0.183, 0.137) ( 0.04, 0.02, 0.04)
bond ( -1.114, 1.979, 6.032) ( -1.114, 1.980, 6.035) ( 0.01, 0.02, 0.05)
angle ( -0.690, 1.900, -0.751) ( -0.689, 1.901, -0.751) ( 0.04, 0.03, 0.01)
strbnd ( 0.022, -0.078, -2.039) ( 0.022, -0.078, -2.039) ( 0.00, 0.00, 0.00)
torsion ( 0.783, 1.067, -0.206) ( 0.783, 1.067, -0.206) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 1.437, -4.688, -2.903) ( 1.437, -4.687, -2.903) ( 0.01, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
32 ( 1.763, 0.235, -0.010) ( 1.764, 0.236, -0.007) ( 0.05, 0.03, 0.00)
bond ( -0.495, 1.091, 2.241) ( -0.495, 1.092, 2.244) ( 0.01, 0.06, 0.12)
angle ( -0.145, 0.135, -0.098) ( -0.144, 0.135, -0.098) ( 0.01, 0.01, 0.00)
strbnd ( -0.003, -0.325, -0.202) ( -0.003, -0.325, -0.202) ( 0.00, 0.00, 0.00)
torsion ( 1.861, 0.535, 0.150) ( 1.861, 0.535, 0.150) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.545, -1.202, -2.101) ( 0.545, -1.202, -2.101) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
33 ( 0.648, 0.036, -0.155) ( 0.650, 0.037, -0.153) ( 0.11, 0.00, 0.03)
bond ( 2.130, -0.511, 2.443) ( 2.132, -0.511, 2.445) ( 0.07, 0.00, 0.08)
angle ( 2.580, -0.905, -2.439) ( 2.580, -0.904, -2.439) ( 0.01, 0.05, 0.01)
strbnd ( -0.613, 0.221, -1.607) ( -0.613, 0.221, -1.607) ( 0.00, 0.00, 0.00)
torsion ( -2.226, 0.124, 1.967) ( -2.226, 0.125, 1.967) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.223, 1.107, -0.518) ( -1.223, 1.107, -0.518) ( 0.00, 0.00, 0.00)
electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
34 ( 0.623, -0.025, -0.099) ( 0.624, -0.024, -0.096) ( 0.07, 0.00, 0.02)
bond ( 1.205, -1.083, -2.206) ( 1.205, -1.082, -2.204) ( 0.05, 0.05, 0.10)
angle ( 4.429, -0.679, 2.755) ( 4.430, -0.679, 2.755) ( 0.01, 0.03, 0.01)
strbnd ( -0.025, 0.560, 1.229) ( -0.025, 0.560, 1.229) ( 0.00, 0.00, 0.00)
torsion ( -1.189, -0.747, -0.284) ( -1.189, -0.747, -0.284) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -3.797, 1.923, -1.593) ( -3.797, 1.923, -1.593) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
35 ( 0.727, 0.236, 0.113) ( 0.728, 0.237, 0.115) ( 0.07, 0.02, 0.03)
bond ( -1.135, 1.111, 3.160) ( -1.134, 1.111, 3.163) ( 0.03, 0.03, 0.08)
angle ( 2.191, 0.137, 0.737) ( 2.191, 0.138, 0.737) ( 0.03, 0.01, 0.01)
strbnd ( 1.028, -1.182, -0.643) ( 1.028, -1.182, -0.643) ( 0.00, 0.00, 0.00)
torsion ( 0.059, -1.190, 0.439) ( 0.059, -1.190, 0.439) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.416, 1.359, -3.581) ( -1.416, 1.359, -3.581) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
36 ( 0.488, 0.270, -0.116) ( 0.489, 0.274, -0.116) ( 0.04, 0.09, 0.01)
bond ( 0.456, -2.299, 0.220) ( 0.456, -2.296, 0.220) ( 0.01, 0.14, 0.00)
angle ( 2.467, 0.624, 1.393) ( 2.468, 0.624, 1.393) ( 0.02, 0.00, 0.04)
strbnd ( 0.024, 1.326, 0.945) ( 0.024, 1.326, 0.945) ( 0.00, 0.00, 0.00)
torsion ( 0.177, -0.003, -0.400) ( 0.177, -0.003, -0.399) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -2.636, 0.622, -2.274) ( -2.636, 0.622, -2.274) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
37 ( 0.151, 1.287, 0.431) ( 0.152, 1.288, 0.434) ( 0.02, 0.05, 0.13)
bond ( 1.073, -0.388, -2.975) ( 1.074, -0.388, -2.972) ( 0.04, 0.00, 0.10)
angle ( -0.794, 2.840, -0.658) ( -0.793, 2.841, -0.658) ( 0.04, 0.02, 0.00)
strbnd ( -0.284, 0.981, 1.653) ( -0.284, 0.981, 1.653) ( 0.00, 0.00, 0.00)
torsion ( -1.057, -0.640, -0.298) ( -1.057, -0.640, -0.298) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 1.212, -1.506, 2.709) ( 1.212, -1.506, 2.709) ( 0.00, 0.00, 0.00)
electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
38 ( 0.339, 0.476, 1.257) ( 0.340, 0.479, 1.258) ( 0.03, 0.15, 0.04)
bond ( -0.805, 4.071, 0.318) ( -0.805, 4.074, 0.318) ( 0.01, 0.08, 0.00)
angle ( 5.353, 1.181, -1.582) ( 5.354, 1.181, -1.581) ( 0.01, 0.00, 0.03)
strbnd ( 0.930, -1.391, -0.658) ( 0.930, -1.391, -0.658) ( 0.00, 0.00, 0.00)
torsion ( -1.899, -0.571, 2.506) ( -1.899, -0.571, 2.506) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -3.240, -2.814, 0.673) ( -3.240, -2.814, 0.673) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
39 ( 0.197, 1.934, -0.224) ( 0.197, 1.941, -0.201) ( 0.01, 0.38, 0.52)
bond ( -0.322, 6.022, -1.065) ( -0.322, 6.026, -1.065) ( 0.00, 0.06, 0.01)
angle ( -3.546, -0.243, -0.303) ( -3.546, -0.243, -0.303) ( 0.02, 0.00, 0.00)
strbnd ( 0.529, -2.091, 0.417) ( 0.529, -2.091, 0.417) ( 0.00, 0.00, 0.00)
torsion ( 0.017, 0.060, 0.336) ( 0.017, 0.060, 0.337) ( 0.00, 0.00, 0.01)
oop ( 0.010, -0.029, -0.170) ( 0.009, -0.026, -0.147) ( 0.00, 0.01, 0.39)
vdw ( 2.635, -1.088, 0.220) ( 2.635, -1.088, 0.220) ( 0.00, 0.00, 0.00)
electro ( 0.875, -0.697, 0.340) ( 0.875, -0.697, 0.340) ( 0.00, 0.00, 0.00)
40 ( 0.840, -0.019, -0.312) ( 0.841, -0.018, -0.309) ( 0.11, 0.00, 0.07)
bond ( -1.264, 0.699, -1.919) ( -1.263, 0.699, -1.917) ( 0.07, 0.02, 0.11)
angle ( 0.476, 0.291, -0.208) ( 0.477, 0.292, -0.208) ( 0.02, 0.02, 0.00)
strbnd ( 0.323, 0.150, 1.507) ( 0.323, 0.150, 1.507) ( 0.00, 0.00, 0.00)
torsion ( 0.949, 0.716, -0.364) ( 0.949, 0.716, -0.364) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.355, -1.875, 0.672) ( 0.355, -1.875, 0.672) ( 0.00, 0.00, 0.00)
electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
41 ( 0.302, 0.253, -0.644) ( 0.303, 0.254, -0.641) ( 0.04, 0.02, 0.15)
bond ( -1.052, 0.652, 1.694) ( -1.051, 0.653, 1.696) ( 0.08, 0.02, 0.13)
angle ( 1.336, 3.153, -0.385) ( 1.337, 3.153, -0.384) ( 0.03, 0.02, 0.01)
strbnd ( 0.202, 0.175, -1.360) ( 0.202, 0.175, -1.360) ( 0.00, 0.00, 0.00)
torsion ( -0.348, -0.299, -0.101) ( -0.348, -0.299, -0.101) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.164, -3.428, -0.491) ( 0.164, -3.428, -0.491) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
42 ( 0.242, -0.051, 0.087) ( 0.243, -0.051, 0.090) ( 0.02, 0.00, 0.03)
bond ( 0.344, 0.091, -1.789) ( 0.344, 0.091, -1.786) ( 0.00, 0.00, 0.18)
angle ( -2.274, 1.718, -0.351) ( -2.274, 1.718, -0.351) ( 0.02, 0.03, 0.00)
strbnd ( 0.055, 0.966, 0.467) ( 0.055, 0.966, 0.467) ( 0.00, 0.00, 0.00)
torsion ( 0.347, 0.529, 0.094) ( 0.347, 0.529, 0.094) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 1.770, -3.355, 1.666) ( 1.770, -3.355, 1.666) ( 0.00, 0.00, 0.00)
electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
43 ( 0.647, 0.422, -0.099) ( 0.648, 0.424, -0.099) ( 0.07, 0.12, 0.01)
bond ( -0.598, 1.361, 0.419) ( -0.597, 1.363, 0.420) ( 0.03, 0.19, 0.01)
angle ( 0.254, 1.061, -3.086) ( 0.255, 1.061, -3.085) ( 0.01, 0.01, 0.02)
strbnd ( 0.585, 0.274, -0.771) ( 0.585, 0.274, -0.771) ( 0.00, 0.00, 0.00)
torsion ( -0.431, -0.894, 2.291) ( -0.431, -0.894, 2.291) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.837, -1.379, 1.046) ( 0.837, -1.379, 1.046) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
44 ( -0.948, 0.980, 0.797) ( -0.947, 0.982, 0.799) ( 0.08, 0.11, 0.21)
bond ( -0.079, -0.094, -0.209) ( -0.078, -0.094, -0.207) ( 0.00, 0.00, 0.05)
angle ( -1.561, 3.754, -1.115) ( -1.561, 3.755, -1.115) ( 0.03, 0.01, 0.01)
strbnd ( -1.025, 0.299, 0.384) ( -1.025, 0.299, 0.384) ( 0.00, 0.00, 0.00)
torsion ( 0.309, -1.025, 0.349) ( 0.309, -1.025, 0.349) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 1.408, -1.954, 1.389) ( 1.408, -1.954, 1.389) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
45 ( 0.684, 0.907, 1.369) ( 0.687, 0.908, 1.370) ( 0.16, 0.08, 0.09)
bond ( -1.901, 0.820, 1.194) ( -1.899, 0.820, 1.195) ( 0.11, 0.03, 0.07)
angle ( -0.217, -0.147, -0.244) ( -0.216, -0.146, -0.243) ( 0.00, 0.01, 0.01)
strbnd ( -0.303, -0.559, -1.117) ( -0.303, -0.559, -1.117) ( 0.00, 0.00, 0.00)
torsion ( 1.043, 1.144, 0.873) ( 1.043, 1.144, 0.873) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 2.062, -0.352, 0.663) ( 2.062, -0.352, 0.663) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
46 ( 0.367, -0.348, 0.007) ( 0.368, -0.346, 0.010) ( 0.03, 0.04, 0.00)
bond ( -0.743, 1.942, 5.648) ( -0.743, 1.943, 5.651) ( 0.01, 0.02, 0.05)
angle ( -0.834, 2.429, -0.945) ( -0.833, 2.430, -0.945) ( 0.05, 0.03, 0.01)
strbnd ( -0.401, -0.284, -2.968) ( -0.401, -0.284, -2.968) ( 0.00, 0.00, 0.00)
torsion ( -0.439, -1.217, 0.361) ( -0.439, -1.217, 0.361) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 2.784, -3.218, -2.089) ( 2.784, -3.218, -2.089) ( 0.00, 0.01, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
47 ( 0.015, -0.265, 0.203) ( 0.016, -0.264, 0.204) ( 0.00, 0.04, 0.03)
bond ( 0.405, -0.387, -0.424) ( 0.406, -0.386, -0.423) ( 0.05, 0.04, 0.05)
angle ( -2.172, -2.780, 0.450) ( -2.171, -2.779, 0.451) ( 0.02, 0.01, 0.02)
strbnd ( -0.734, 0.044, 1.793) ( -0.734, 0.044, 1.793) ( 0.00, 0.00, 0.00)
torsion ( -0.276, -0.075, -0.196) ( -0.276, -0.075, -0.196) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 2.791, 2.933, -1.421) ( 2.791, 2.933, -1.421) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
48 ( -0.723, -0.153, -2.370) ( -0.721, -0.151, -2.369) ( 0.12, 0.03, 0.05)
bond ( -0.977, 1.037, 0.786) ( -0.976, 1.038, 0.787) ( 0.12, 0.13, 0.06)
angle ( -0.242, 0.074, -0.397) ( -0.241, 0.074, -0.397) ( 0.01, 0.00, 0.01)
strbnd ( 0.015, -0.149, -2.101) ( 0.015, -0.149, -2.101) ( 0.00, 0.00, 0.00)
torsion ( -0.303, 0.391, -0.890) ( -0.303, 0.391, -0.890) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.783, -1.505, 0.233) ( 0.783, -1.505, 0.233) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
49 ( 0.608, -1.419, -1.523) ( 0.609, -1.418, -1.520) ( 0.04, 0.06, 0.21)
bond ( -0.234, 0.800, -3.501) ( -0.234, 0.800, -3.498) ( 0.00, 0.01, 0.09)
angle ( -0.364, -2.283, -0.498) ( -0.363, -2.283, -0.498) ( 0.02, 0.02, 0.00)
strbnd ( -1.308, 0.802, 1.925) ( -1.308, 0.802, 1.925) ( 0.00, 0.00, 0.00)
torsion ( 1.209, -1.267, -0.371) ( 1.209, -1.267, -0.371) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 1.305, 0.529, 0.922) ( 1.305, 0.529, 0.922) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
50 ( -1.926, -0.688, -1.325) ( -1.925, -0.687, -1.323) ( 0.05, 0.11, 0.15)
bond ( 1.132, -1.684, -2.127) ( 1.132, -1.683, -2.125) ( 0.04, 0.07, 0.08)
angle ( -0.386, 0.713, -0.771) ( -0.386, 0.714, -0.771) ( 0.02, 0.03, 0.02)
strbnd ( -0.234, -0.477, 1.916) ( -0.234, -0.478, 1.916) ( 0.00, 0.00, 0.00)
torsion ( -0.839, 0.814, -1.092) ( -0.839, 0.814, -1.092) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.600, -0.054, 0.749) ( -1.600, -0.054, 0.749) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
51 ( 0.141, -0.997, -1.237) ( 0.142, -0.996, -1.234) ( 0.01, 0.10, 0.23)
bond ( -0.459, 0.602, -1.366) ( -0.459, 0.603, -1.364) ( 0.01, 0.03, 0.19)
angle ( -4.840, -2.593, 0.483) ( -4.839, -2.592, 0.483) ( 0.01, 0.02, 0.01)
strbnd ( -0.066, -0.914, -1.669) ( -0.066, -0.914, -1.669) ( 0.00, 0.00, 0.00)
torsion ( 0.609, -0.569, -0.456) ( 0.609, -0.569, -0.456) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 4.897, 2.477, 1.772) ( 4.897, 2.477, 1.772) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
52 ( -2.339, 0.741, 1.932) ( -2.338, 0.742, 1.935) ( 0.04, 0.05, 0.15)
bond ( -0.579, 0.431, -1.609) ( -0.579, 0.431, -1.606) ( 0.02, 0.01, 0.17)
angle ( -0.609, 2.084, 0.779) ( -0.609, 2.085, 0.779) ( 0.03, 0.02, 0.01)
strbnd ( 0.098, 0.859, 1.399) ( 0.098, 0.859, 1.399) ( 0.00, 0.00, 0.00)
torsion ( -0.384, -0.338, 0.048) ( -0.384, -0.338, 0.048) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.864, -2.295, 1.315) ( -0.864, -2.295, 1.315) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
53 ( 0.056, -1.491, 2.539) ( 0.057, -1.489, 2.541) ( 0.01, 0.13, 0.06)
bond ( -1.594, 2.825, 2.595) ( -1.593, 2.827, 2.597) ( 0.03, 0.05, 0.05)
angle ( -1.514, -2.295, 1.569) ( -1.514, -2.295, 1.569) ( 0.03, 0.01, 0.02)
strbnd ( 0.494, -0.602, -2.308) ( 0.494, -0.602, -2.308) ( 0.00, 0.00, 0.00)
torsion ( 1.240, -0.042, 0.806) ( 1.240, -0.042, 0.806) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 1.431, -1.377, -0.123) ( 1.431, -1.377, -0.123) ( 0.00, 0.00, 0.00)
electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
54 ( -1.751, -1.353, 0.152) ( -1.750, -1.352, 0.155) ( 0.04, 0.06, 0.05)
bond ( -0.353, 0.090, 4.018) ( -0.353, 0.090, 4.021) ( 0.00, 0.00, 0.08)
angle ( -0.173, -0.584, -0.002) ( -0.173, -0.583, -0.002) ( 0.01, 0.04, 0.00)
strbnd ( 0.100, -0.938, -1.958) ( 0.100, -0.938, -1.958) ( 0.00, 0.00, 0.00)
torsion ( -1.477, -0.328, -0.122) ( -1.476, -0.328, -0.122) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.153, 0.407, -1.784) ( 0.153, 0.407, -1.784) ( 0.00, 0.00, 0.00)
electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
55 ( -0.691, -0.566, -0.526) ( -0.688, -0.566, -0.525) ( 0.22, 0.04, 0.04)
bond ( -0.658, -0.057, -0.193) ( -0.655, -0.057, -0.193) ( 0.21, 0.00, 0.01)
angle ( 0.205, -4.548, 0.655) ( 0.205, -4.547, 0.655) ( 0.00, 0.01, 0.03)
strbnd ( -0.169, -0.573, -0.356) ( -0.169, -0.573, -0.356) ( 0.00, 0.00, 0.00)
torsion ( 0.064, 0.110, -0.250) ( 0.064, 0.110, -0.250) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.132, 4.501, -0.381) ( -0.132, 4.502, -0.381) ( 0.00, 0.00, 0.00)
electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
56 ( -1.939, -2.205, 0.809) ( -1.938, -2.204, 0.812) ( 0.03, 0.03, 0.27)
bond ( -0.033, -0.223, -1.036) ( -0.033, -0.223, -1.033) ( 0.00, 0.00, 0.31)
angle ( 0.267, -3.200, 0.682) ( 0.267, -3.200, 0.682) ( 0.01, 0.02, 0.00)
strbnd ( 0.445, -0.392, 0.323) ( 0.445, -0.392, 0.323) ( 0.00, 0.00, 0.00)
torsion ( -0.267, -0.189, 0.049) ( -0.267, -0.189, 0.049) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -2.350, 1.799, 0.791) ( -2.350, 1.799, 0.791) ( 0.00, 0.00, 0.00)
electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
57 ( -0.222, -0.711, 1.702) ( -0.221, -0.708, 1.703) ( 0.02, 0.16, 0.07)
bond ( -1.423, -3.015, 1.849) ( -1.423, -3.013, 1.849) ( 0.03, 0.07, 0.04)
angle ( 1.191, -0.586, -0.038) ( 1.192, -0.586, -0.038) ( 0.04, 0.01, 0.00)
strbnd ( 0.927, 0.636, -0.840) ( 0.927, 0.636, -0.840) ( 0.00, 0.00, 0.00)
torsion ( 0.670, 0.208, 0.854) ( 0.670, 0.208, 0.854) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.587, 2.046, -0.123) ( -1.587, 2.046, -0.123) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
58 ( -1.065, -1.279, -1.213) ( -1.063, -1.277, -1.212) ( 0.14, 0.19, 0.05)
bond ( -0.341, 0.461, 0.108) ( -0.340, 0.463, 0.108) ( 0.04, 0.10, 0.00)
angle ( -2.386, -1.529, -0.965) ( -2.386, -1.529, -0.964) ( 0.01, 0.01, 0.04)
strbnd ( -0.455, -0.647, -0.480) ( -0.455, -0.647, -0.480) ( 0.00, 0.00, 0.00)
torsion ( 0.014, 0.020, -0.041) ( 0.014, 0.020, -0.041) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 2.104, 0.416, 0.164) ( 2.104, 0.416, 0.164) ( 0.00, 0.00, 0.00)
electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
59 ( -1.070, -1.140, -0.343) ( -1.069, -1.138, -0.342) ( 0.10, 0.20, 0.03)
bond ( -1.369, -2.487, 1.248) ( -1.368, -2.484, 1.248) ( 0.05, 0.09, 0.04)
angle ( -1.624, 0.072, -1.636) ( -1.623, 0.072, -1.636) ( 0.03, 0.00, 0.03)
strbnd ( -0.372, 0.804, -0.765) ( -0.372, 0.804, -0.765) ( 0.00, 0.00, 0.00)
torsion ( -0.290, 0.448, 0.574) ( -0.290, 0.448, 0.574) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 2.584, 0.022, 0.237) ( 2.584, 0.022, 0.237) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
60 ( -0.358, -1.910, -0.423) ( -0.357, -1.909, -0.420) ( 0.02, 0.03, 0.14)
bond ( 0.061, -0.358, -2.470) ( 0.061, -0.358, -2.467) ( 0.00, 0.00, 0.13)
angle ( -2.334, -1.222, 0.119) ( -2.334, -1.222, 0.119) ( 0.02, 0.04, 0.00)
strbnd ( -0.879, 0.068, 0.565) ( -0.879, 0.068, 0.565) ( 0.00, 0.00, 0.00)
torsion ( 0.016, -0.218, 0.032) ( 0.016, -0.218, 0.032) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 2.778, -0.179, 1.331) ( 2.778, -0.179, 1.331) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
61 ( -1.170, -0.189, 0.037) ( -1.168, -0.188, 0.038) ( 0.25, 0.01, 0.00)
bond ( -0.428, -0.103, -0.175) ( -0.426, -0.103, -0.175) ( 0.12, 0.00, 0.01)
angle ( -0.331, -3.245, 2.709) ( -0.331, -3.244, 2.710) ( 0.00, 0.01, 0.02)
strbnd ( -0.890, -0.655, 0.505) ( -0.890, -0.655, 0.505) ( 0.00, 0.00, 0.00)
torsion ( -0.146, 0.349, 0.151) ( -0.146, 0.349, 0.152) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.626, 3.464, -3.153) ( 0.626, 3.464, -3.153) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
62 ( -1.757, 0.318, 0.260) ( -1.756, 0.322, 0.261) ( 0.03, 0.11, 0.02)
bond ( 0.021, 0.242, -0.008) ( 0.021, 0.246, -0.008) ( 0.00, 0.08, 0.00)
angle ( 2.576, -0.098, 3.676) ( 2.576, -0.098, 3.677) ( 0.02, 0.00, 0.01)
strbnd ( 0.261, 0.641, 0.904) ( 0.261, 0.642, 0.904) ( 0.00, 0.00, 0.00)
torsion ( 1.156, -0.106, -0.183) ( 1.156, -0.106, -0.183) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -5.770, -0.362, -4.129) ( -5.770, -0.362, -4.129) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
63 ( -1.163, 0.855, -0.571) ( -1.161, 0.856, -0.570) ( 0.16, 0.08, 0.09)
bond ( -1.786, 1.024, 1.583) ( -1.785, 1.024, 1.584) ( 0.09, 0.05, 0.08)
angle ( 0.428, -0.094, 0.542) ( 0.428, -0.094, 0.543) ( 0.01, 0.00, 0.02)
strbnd ( 0.673, -0.673, 0.446) ( 0.673, -0.673, 0.446) ( 0.00, 0.00, 0.00)
torsion ( -0.227, -0.276, -0.077) ( -0.227, -0.276, -0.077) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.250, 0.874, -3.065) ( -0.250, 0.874, -3.065) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
64 ( 0.790, -0.989, 0.790) ( 0.793, -0.989, 0.791) ( 0.25, 0.06, 0.06)
bond ( 0.666, 0.107, -0.162) ( 0.670, 0.108, -0.162) ( 0.21, 0.00, 0.00)
angle ( -0.821, -2.989, -5.388) ( -0.821, -2.989, -5.387) ( 0.00, 0.02, 0.01)
strbnd ( -1.303, -0.763, -0.758) ( -1.303, -0.763, -0.758) ( 0.00, 0.00, 0.00)
torsion ( 0.159, -0.563, 0.283) ( 0.159, -0.563, 0.283) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 2.089, 3.218, 6.815) ( 2.089, 3.218, 6.815) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
65 ( 1.612, 1.583, -0.244) ( 1.613, 1.584, -0.242) ( 0.09, 0.07, 0.05)
bond ( -0.305, 0.226, -0.426) ( -0.304, 0.227, -0.424) ( 0.03, 0.01, 0.08)
angle ( 3.626, -2.262, -3.808) ( 3.626, -2.262, -3.808) ( 0.01, 0.02, 0.01)
strbnd ( 0.994, -1.017, -0.192) ( 0.994, -1.017, -0.192) ( 0.00, 0.00, 0.00)
torsion ( 0.256, 0.264, -0.043) ( 0.256, 0.264, -0.043) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -2.959, 4.372, 4.225) ( -2.958, 4.372, 4.225) ( 0.00, 0.00, 0.00)
electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
66 ( -1.078, 0.552, -0.760) ( -1.078, 0.556, -0.759) ( 0.06, 0.19, 0.05)
bond ( 0.016, 0.113, 0.003) ( 0.016, 0.116, 0.003) ( 0.00, 0.04, 0.00)
angle ( 2.563, -0.264, -3.412) ( 2.563, -0.264, -3.411) ( 0.02, 0.00, 0.02)
strbnd ( 0.510, 0.950, -1.109) ( 0.510, 0.950, -1.109) ( 0.00, 0.00, 0.00)
torsion ( -0.450, 0.067, -0.151) ( -0.450, 0.067, -0.151) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -3.718, -0.314, 3.909) ( -3.717, -0.314, 3.909) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
67 ( 0.335, 0.250, 0.082) ( 0.336, 0.253, 0.082) ( 0.02, 0.08, 0.00)
bond ( 0.214, -2.095, 0.090) ( 0.214, -2.092, 0.090) ( 0.00, 0.16, 0.00)
angle ( 1.574, 0.246, 1.978) ( 1.575, 0.246, 1.979) ( 0.04, 0.00, 0.03)
strbnd ( -0.777, 1.004, 0.844) ( -0.777, 1.004, 0.844) ( 0.00, 0.00, 0.00)
torsion ( 0.181, -0.026, -1.050) ( 0.181, -0.026, -1.050) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.857, 1.121, -1.781) ( -0.857, 1.121, -1.781) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
68 ( 0.121, 0.190, 0.044) ( 0.122, 0.191, 0.047) ( 0.01, 0.02, 0.01)
bond ( -0.946, 0.945, 2.916) ( -0.946, 0.945, 2.919) ( 0.03, 0.03, 0.09)
angle ( 2.086, -0.263, 0.761) ( 2.086, -0.263, 0.761) ( 0.03, 0.01, 0.01)
strbnd ( 0.013, -1.433, -0.930) ( 0.013, -1.433, -0.930) ( 0.00, 0.00, 0.00)
torsion ( 0.192, -1.114, 0.423) ( 0.192, -1.114, 0.423) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.224, 2.055, -3.126) ( -1.224, 2.055, -3.126) ( 0.01, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
69 ( 0.670, 0.306, 0.584) ( 0.671, 0.308, 0.587) ( 0.08, 0.04, 0.14)
bond ( -0.089, 0.102, 0.156) ( -0.088, 0.103, 0.158) ( 0.01, 0.01, 0.03)
angle ( 0.439, -2.980, 2.180) ( 0.440, -2.979, 2.180) ( 0.02, 0.02, 0.01)
strbnd ( 0.329, 0.312, 1.723) ( 0.329, 0.312, 1.723) ( 0.00, 0.00, 0.00)
torsion ( 0.972, -0.601, 0.932) ( 0.972, -0.601, 0.933) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.982, 3.473, -4.407) ( -0.982, 3.473, -4.407) ( 0.01, 0.00, 0.00)
electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
70 ( 0.106, 0.582, 0.566) ( 0.107, 0.583, 0.568) ( 0.02, 0.04, 0.13)
bond ( 1.818, -0.560, 2.482) ( 1.819, -0.560, 2.484) ( 0.06, 0.01, 0.08)
angle ( -0.401, -1.568, -0.060) ( -0.400, -1.567, -0.060) ( 0.01, 0.04, 0.00)
strbnd ( -0.251, -0.339, -2.165) ( -0.251, -0.339, -2.165) ( 0.00, 0.00, 0.00)
torsion ( -1.175, 0.745, 1.028) ( -1.175, 0.745, 1.028) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.115, 2.304, -0.719) ( 0.115, 2.304, -0.719) ( 0.00, 0.00, 0.00)
electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
71 ( 0.738, 0.197, 0.250) ( 0.741, 0.198, 0.251) ( 0.20, 0.02, 0.02)
bond ( 1.848, 0.749, -0.682) ( 1.850, 0.749, -0.682) ( 0.14, 0.03, 0.02)
angle ( -0.676, -2.968, -5.094) ( -0.676, -2.967, -5.094) ( 0.01, 0.02, 0.01)
strbnd ( -1.187, -1.166, -0.503) ( -1.187, -1.166, -0.503) ( 0.00, 0.00, 0.00)
torsion ( 0.213, -0.324, 0.223) ( 0.213, -0.324, 0.223) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.541, 3.906, 6.307) ( 0.541, 3.906, 6.307) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
72 ( 0.699, 1.329, -0.078) ( 0.701, 1.330, -0.076) ( 0.13, 0.05, 0.02)
bond ( -0.821, 0.235, -0.916) ( -0.820, 0.235, -0.914) ( 0.12, 0.00, 0.17)
angle ( 3.757, -0.301, -3.447) ( 3.757, -0.301, -3.447) ( 0.01, 0.01, 0.01)
strbnd ( 1.187, -0.802, -0.115) ( 1.187, -0.802, -0.115) ( 0.00, 0.00, 0.00)
torsion ( -0.090, -0.149, 0.042) ( -0.090, -0.149, 0.042) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -3.334, 2.346, 4.357) ( -3.333, 2.346, 4.357) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
73 ( -0.259, 0.501, -0.385) ( -0.258, 0.505, -0.385) ( 0.01, 0.17, 0.02)
bond ( -0.024, 0.218, -0.017) ( -0.024, 0.221, -0.017) ( 0.00, 0.07, 0.00)
angle ( 2.747, 0.023, -3.607) ( 2.748, 0.023, -3.606) ( 0.02, 0.00, 0.02)
strbnd ( 0.214, 0.580, -1.173) ( 0.214, 0.580, -1.173) ( 0.00, 0.00, 0.00)
torsion ( -0.122, -0.015, -0.032) ( -0.122, -0.015, -0.032) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -3.075, -0.304, 4.442) ( -3.075, -0.304, 4.443) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
74 ( 0.198, 2.184, -1.550) ( 0.200, 2.185, -1.547) ( 0.04, 0.04, 0.23)
bond ( -0.028, -0.019, -0.043) ( -0.027, -0.018, -0.040) ( 0.00, 0.00, 0.01)
angle ( 2.217, 0.907, -1.911) ( 2.217, 0.907, -1.911) ( 0.01, 0.00, 0.01)
strbnd ( 0.644, 0.343, 0.113) ( 0.644, 0.343, 0.113) ( 0.01, 0.00, 0.00)
torsion ( -0.820, 1.602, -0.191) ( -0.820, 1.602, -0.191) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.896, -0.668, 0.650) ( -1.896, -0.668, 0.650) ( 0.00, 0.00, 0.00)
electro ( 0.081, 0.018, -0.168) ( 0.081, 0.018, -0.168) ( 0.00, 0.00, 0.00)
ok 22 # gradients
ok 23 # energy
----------------------------------------------------------------------------------------
VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ciprofloxacin.gpr
ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
----------------------------------------------------------------------------------------
1 ( -0.188, -0.096, -0.051) ( -0.199, -0.052, -0.005) ( 0.20, 0.42, 0.24)
bond ( 6.718, 6.276, -0.511) ( 6.723, 6.283, -0.510) ( 0.07, 0.11, 0.05)
angle ( 7.350, 2.161, 1.524) ( 7.352, 2.163, 1.524) ( 0.02, 0.08, 0.00)
strbnd ( -5.562, -3.003, -0.620) ( -5.562, -3.004, -0.620) ( 0.00, 0.02, 0.00)
torsion ( 0.209, -0.213, -0.135) ( 0.209, -0.213, -0.134) ( 0.00, 0.00, 0.01)
oop ( 0.102, -0.210, -0.295) ( 0.085, -0.175, -0.250) ( 0.17, 0.74, 1.31)
vdw ( -9.274, -5.085, -0.061) ( -9.274, -5.085, -0.061) ( 0.00, 0.00, 0.00)
electro ( 0.268, -0.021, 0.047) ( 0.268, -0.021, 0.047) ( 0.00, 0.00, 0.00)
2 ( -0.091, -0.060, -0.056) ( -0.090, -0.044, -0.030) ( 0.01, 0.09, 0.14)
bond ( 5.859, -4.939, 3.180) ( 5.864, -4.931, 3.182) ( 0.09, 0.16, 0.04)
angle ( -5.582, 0.865, -2.937) ( -5.580, 0.867, -2.937) ( 0.03, 0.13, 0.01)
strbnd ( 3.439, -2.665, 1.582) ( 3.438, -2.666, 1.582) ( 0.02, 0.03, 0.00)
torsion ( -0.645, 0.747, 3.059) ( -0.645, 0.747, 3.060) ( 0.01, 0.01, 0.04)
oop ( 0.034, -0.042, -0.149) ( 0.029, -0.036, -0.126) ( 0.02, 0.03, 0.35)
vdw ( -3.802, 4.778, -4.508) ( -3.801, 4.778, -4.508) ( 0.01, 0.00, 0.00)
electro ( 0.606, 1.196, -0.282) ( 0.606, 1.196, -0.282) ( 0.00, 0.00, 0.00)
3 ( 0.200, -0.018, -0.182) ( 0.192, -0.006, -0.027) ( 0.16, 0.02, 2.83)
bond ( 8.537, 8.504, 0.695) ( 8.543, 8.515, 0.695) ( 0.06, 0.14, 0.00)
angle (-28.587, -3.313, -5.216) (-28.584, -3.311, -5.216) ( 0.01, 0.05, 0.00)
strbnd ( 13.895, 1.569, 1.674) ( 13.894, 1.567, 1.674) ( 0.01, 0.12, 0.00)
torsion ( -0.070, 0.291, -0.883) ( -0.070, 0.291, -0.883) ( 0.00, 0.00, 0.04)
oop ( 0.085, -0.003, -0.855) ( 0.070, -0.003, -0.700) ( 0.13, 0.00, 13.23)
vdw ( -3.152, -1.167, -0.567) ( -3.152, -1.167, -0.567) ( 0.00, 0.00, 0.00)
electro ( 9.492, -5.898, 4.971) ( 9.492, -5.898, 4.971) ( 0.00, 0.00, 0.00)
4 ( 0.068, 0.192, 0.159) ( 0.107, 0.130, -0.008) ( 0.27, 1.19, 2.64)
bond ( 5.784, 6.960, -1.839) ( 5.788, 6.969, -1.837) ( 0.07, 0.13, 0.11)
angle ( 0.982, -10.064, 4.762) ( 0.983, -10.062, 4.762) ( 0.17, 0.02, 0.00)
strbnd ( 2.113, 6.313, -2.390) ( 2.113, 6.312, -2.391) ( 0.01, 0.02, 0.01)
torsion ( 0.211, -0.053, -0.431) ( 0.211, -0.052, -0.430) ( 0.00, 0.00, 0.02)
oop ( -0.201, 0.426, 1.012) ( -0.167, 0.355, 0.843) ( 0.68, 3.05, 16.69)
vdw ( -0.575, -5.329, 2.147) ( -0.575, -5.329, 2.147) ( 0.00, 0.00, 0.00)
electro ( -8.246, 1.938, -3.102) ( -8.246, 1.938, -3.102) ( 0.00, 0.00, 0.00)
5 ( -0.011, -0.146, -0.052) ( -0.021, -0.112, 0.008) ( 0.01, 0.49, 0.32)
bond ( 0.169, 6.053, -2.652) ( 0.169, 6.060, -2.651) ( 0.00, 0.13, 0.06)
angle ( -0.570, -0.029, -0.102) ( -0.569, -0.029, -0.102) ( 0.04, 0.00, 0.00)
strbnd ( -0.449, -0.737, 0.244) ( -0.449, -0.737, 0.244) ( 0.00, 0.00, 0.00)
torsion ( 0.351, -0.798, -1.802) ( 0.351, -0.798, -1.802) ( 0.00, 0.00, 0.00)
oop ( 0.063, -0.144, -0.325) ( 0.052, -0.118, -0.265) ( 0.07, 0.38, 1.92)
vdw ( -5.042, -4.784, 2.331) ( -5.041, -4.784, 2.331) ( 0.00, 0.00, 0.00)
electro ( 5.466, 0.293, 2.253) ( 5.466, 0.293, 2.253) ( 0.00, 0.00, 0.00)
6 ( 0.048, -0.085, -0.062) ( 0.044, -0.054, 0.004) ( 0.02, 0.27, 0.41)
bond ( -0.057, 4.697, -1.723) ( -0.052, 4.701, -1.723) ( 0.03, 0.10, 0.04)
angle ( 6.722, 9.815, -3.104) ( 6.724, 9.816, -3.104) ( 0.03, 0.02, 0.00)
strbnd ( -8.096, -2.087, -0.459) ( -8.096, -2.087, -0.459) ( 0.00, 0.00, 0.00)
torsion ( -0.110, 0.259, 0.519) ( -0.110, 0.259, 0.520) ( 0.00, 0.00, 0.06)
oop ( 0.071, -0.161, -0.404) ( 0.060, -0.136, -0.340) ( 0.08, 0.40, 2.58)
vdw ( 1.049, -12.118, 4.931) ( 1.049, -12.118, 4.931) ( 0.03, 0.00, 0.00)
electro ( 0.469, -0.490, 0.178) ( 0.469, -0.490, 0.178) ( 0.00, 0.00, 0.00)
7 ( 0.011, 0.004, -0.004) ( 0.016, 0.016, 0.020) ( 0.01, 0.00, 0.01)
bond ( 3.349, -0.633, 0.565) ( 3.354, -0.629, 0.566) ( 0.16, 0.29, 0.05)
angle ( -2.010, -5.848, 0.374) ( -2.008, -5.846, 0.374) ( 0.11, 0.04, 0.01)
strbnd ( -0.379, -1.736, 0.181) ( -0.380, -1.737, 0.181) ( 0.03, 0.03, 0.00)
torsion ( -0.325, 0.273, 1.507) ( -0.325, 0.273, 1.508) ( 0.00, 0.00, 0.09)
oop ( 0.017, -0.034, -0.134) ( 0.015, -0.028, -0.112) ( 0.00, 0.02, 0.29)
vdw ( -0.926, 8.721, -2.733) ( -0.925, 8.721, -2.733) ( 0.03, 0.00, 0.00)
electro ( 0.284, -0.738, 0.237) ( 0.284, -0.738, 0.237) ( 0.00, 0.00, 0.00)
8 ( -0.038, -0.007, -0.024) ( -0.033, 0.006, -0.005) ( 0.02, 0.01, 0.05)
bond ( -2.335, 12.424, -4.470) ( -2.330, 12.429, -4.470) ( 0.23, 0.04, 0.02)
angle ( -1.627, -0.904, 0.021) ( -1.626, -0.902, 0.021) ( 0.10, 0.16, 0.00)
strbnd ( -5.052, -1.205, -0.263) ( -5.052, -1.206, -0.263) ( 0.00, 0.01, 0.00)
torsion ( -0.060, 0.134, 0.425) ( -0.060, 0.134, 0.426) ( 0.00, 0.00, 0.05)
oop ( 0.013, -0.035, -0.105) ( 0.011, -0.030, -0.088) ( 0.00, 0.02, 0.18)
vdw ( 6.553, -10.647, 4.170) ( 6.553, -10.647, 4.170) ( 0.00, 0.00, 0.00)
electro ( 2.471, 0.227, 0.198) ( 2.471, 0.227, 0.198) ( 0.00, 0.00, 0.00)
9 ( 0.068, 0.165, 0.082) ( 0.096, 0.132, -0.033) ( 0.19, 0.54, 0.94)
bond ( 7.584, -6.522, 1.280) ( 7.590, -6.517, 1.281) ( 0.08, 0.07, 0.06)
angle ( -6.868, -3.074, 6.963) ( -6.866, -3.072, 6.964) ( 0.03, 0.07, 0.01)
strbnd ( -1.384, 3.697, -1.135) ( -1.385, 3.696, -1.136) ( 0.05, 0.02, 0.01)
torsion ( 0.914, -1.383, -5.636) ( 0.914, -1.383, -5.635) ( 0.00, 0.01, 0.01)
oop ( -0.133, 0.235, 0.708) ( -0.112, 0.195, 0.591) ( 0.28, 0.92, 8.29)
vdw ( -1.168, 4.392, -3.048) ( -1.168, 4.393, -3.048) ( 0.00, 0.00, 0.00)
electro ( 1.123, 2.820, 0.950) ( 1.123, 2.820, 0.950) ( 0.00, 0.00, 0.00)
10 ( -0.080, -0.040, -0.026) ( -0.075, -0.026, -0.009) ( 0.04, 0.06, 0.05)
bond ( 2.250, -21.552, 7.812) ( 2.255, -21.547, 7.813) ( 0.22, 0.02, 0.01)
angle ( 0.157, 10.838, -3.791) ( 0.158, 10.840, -3.791) ( 0.02, 0.02, 0.01)
strbnd ( -4.774, 3.240, -1.394) ( -4.774, 3.239, -1.394) ( 0.00, 0.01, 0.00)
torsion ( -0.412, 1.059, 3.327) ( -0.412, 1.059, 3.328) ( 0.00, 0.02, 0.04)
oop ( 0.001, -0.020, -0.019) ( -0.000, -0.013, -0.004) ( 0.00, 0.01, 0.03)
vdw ( 1.632, 4.936, -5.898) ( 1.632, 4.937, -5.898) ( 0.01, 0.01, 0.00)
electro ( 1.066, 1.459, -0.063) ( 1.066, 1.459, -0.063) ( 0.00, 0.00, 0.00)
11 ( 0.070, -0.162, -0.073) ( 0.027, -0.066, 0.009) ( 0.31, 1.57, 0.61)
bond (-16.382, -5.258, -0.908) (-16.377, -5.253, -0.907) ( 0.03, 0.09, 0.07)
angle (-11.115, 1.090, 2.569) (-11.112, 1.092, 2.569) ( 0.02, 0.19, 0.01)
strbnd ( 22.133, 1.950, 2.757) ( 22.132, 1.949, 2.757) ( 0.00, 0.03, 0.00)
torsion ( -0.093, 0.026, -1.627) ( -0.093, 0.026, -1.626) ( 0.00, 0.00, 0.06)
oop ( 0.396, -0.643, -0.208) ( 0.346, -0.553, -0.127) ( 2.00, 5.78, 1.67)
vdw ( 4.671, 2.284, -2.768) ( 4.672, 2.284, -2.768) ( 0.00, 0.00, 0.00)
electro ( 0.459, 0.390, 0.111) ( 0.459, 0.390, 0.111) ( 0.00, 0.00, 0.00)
12 ( -0.002, 0.033, 0.022) ( 0.002, 0.028, -0.000) ( 0.00, 0.02, 0.05)
bond ( -0.083, -1.551, 0.585) ( -0.083, -1.548, 0.586) ( 0.00, 0.21, 0.03)
angle ( -2.409, 0.039, -0.237) ( -2.408, 0.039, -0.237) ( 0.03, 0.00, 0.00)
strbnd ( 0.317, 2.635, -1.018) ( 0.317, 2.635, -1.018) ( 0.00, 0.00, 0.00)
torsion ( -0.335, 0.971, 2.518) ( -0.335, 0.971, 2.518) ( 0.00, 0.00, 0.01)
oop ( -0.020, 0.060, 0.155) ( -0.017, 0.051, 0.132) ( 0.01, 0.05, 0.36)
vdw ( 1.947, -0.339, -2.146) ( 1.947, -0.339, -2.146) ( 0.01, 0.00, 0.00)
electro ( 0.582, -1.781, 0.164) ( 0.582, -1.781, 0.164) ( 0.00, 0.00, 0.00)
13 ( -0.131, 0.117, 0.103) ( -0.105, 0.076, -0.037) ( 0.34, 0.47, 1.45)
bond (-10.578, 16.134, -6.570) (-10.572, 16.139, -6.569) ( 0.06, 0.03, 0.01)
angle ( 3.774, -9.877, 3.575) ( 3.776, -9.875, 3.575) ( 0.06, 0.02, 0.00)
strbnd ( 6.607, 8.014, -1.786) ( 6.607, 8.014, -1.786) ( 0.00, 0.00, 0.00)
torsion ( 0.139, -0.606, -1.888) ( 0.139, -0.606, -1.887) ( 0.00, 0.01, 0.06)
oop ( -0.104, 0.267, 0.810) ( -0.086, 0.220, 0.668) ( 0.18, 1.25, 11.54)
vdw ( 2.473, -10.532, 5.124) ( 2.473, -10.532, 5.124) ( 0.01, 0.00, 0.00)
electro ( -2.443, -3.284, 0.838) ( -2.443, -3.284, 0.838) ( 0.00, 0.00, 0.00)
14 ( -0.003, 0.005, 0.001) ( -0.002, 0.008, -0.001) ( 0.00, 0.00, 0.00)
bond ( 0.027, 1.931, -0.640) ( 0.027, 1.934, -0.640) ( 0.00, 0.18, 0.02)
angle ( -2.454, -0.061, -0.290) ( -2.454, -0.061, -0.290) ( 0.03, 0.00, 0.00)
strbnd ( -0.157, -0.599, 0.177) ( -0.157, -0.599, 0.177) ( 0.00, 0.00, 0.00)
torsion ( 0.008, -0.021, -0.062) ( 0.008, -0.021, -0.062) ( 0.00, 0.00, 0.00)
oop ( -0.002, 0.005, 0.014) ( -0.001, 0.004, 0.011) ( 0.00, 0.00, 0.00)
vdw ( 3.894, -1.054, 0.744) ( 3.894, -1.054, 0.744) ( 0.00, 0.00, 0.00)
electro ( -1.319, -0.195, 0.058) ( -1.319, -0.195, 0.058) ( 0.00, 0.00, 0.00)
15 ( 0.084, -0.049, 0.001) ( 0.085, -0.040, 0.023) ( 0.00, 0.04, 0.00)
bond ( 0.221, -0.141, 0.077) ( 0.224, -0.139, 0.077) ( 0.07, 0.02, 0.00)
angle ( 4.781, 6.809, -1.605) ( 4.781, 6.810, -1.605) ( 0.01, 0.01, 0.00)
strbnd ( -0.896, 1.110, -0.480) ( -0.896, 1.110, -0.480) ( 0.00, 0.00, 0.00)
torsion ( 0.065, -0.159, -0.479) ( 0.065, -0.159, -0.479) ( 0.00, 0.00, 0.01)
oop ( 0.019, -0.046, -0.139) ( 0.016, -0.039, -0.117) ( 0.01, 0.03, 0.30)
vdw ( -4.637, -7.161, 2.713) ( -4.637, -7.161, 2.713) ( 0.00, 0.00, 0.00)
electro ( 0.531, -0.461, -0.087) ( 0.531, -0.461, -0.087) ( 0.00, 0.00, 0.00)
16 ( -0.036, 0.120, -0.185) ( 0.001, 0.011, 0.028) ( 0.13, 1.30, 3.96)
bond ( 11.932, 3.001, 15.852) ( 11.937, 3.005, 15.854) ( 0.04, 0.13, 0.01)
angle ( 23.478, 14.321, -5.626) ( 23.480, 14.322, -5.625) ( 0.01, 0.01, 0.02)
strbnd (-17.338, -10.628, -0.306) (-17.339, -10.629, -0.306) ( 0.01, 0.01, 0.01)
torsion ( 2.457, -3.717, -2.036) ( 2.457, -3.717, -2.036) ( 0.00, 0.00, 0.01)
oop ( -0.175, 1.180, -2.156) ( -0.144, 1.066, -1.945) ( 0.54, 9.63, 9.80)
vdw ( -3.584, -3.576, 0.274) ( -3.584, -3.576, 0.274) ( 0.00, 0.00, 0.00)
electro (-16.806, -0.461, -6.188) (-16.806, -0.461, -6.188) ( 0.00, 0.00, 0.00)
17 ( -0.042, -0.053, 0.059) ( -0.045, -0.033, 0.101) ( 0.01, 0.11, 0.25)
bond ( -1.611, -0.017, 3.957) ( -1.609, -0.012, 3.962) ( 0.12, 0.01, 0.12)
angle ( 6.180, 1.067, -5.100) ( 6.182, 1.069, -5.098) ( 0.03, 0.17, 0.04)
strbnd ( 0.100, -7.392, 3.328) ( 0.099, -7.392, 3.327) ( 0.00, 0.01, 0.03)
torsion ( 0.098, -0.377, 0.788) ( 0.098, -0.377, 0.788) ( 0.00, 0.00, 0.00)
oop ( 0.041, -0.083, -0.211) ( 0.034, -0.069, -0.175) ( 0.03, 0.12, 0.75)
vdw ( -4.964, 6.311, -2.568) ( -4.963, 6.311, -2.568) ( 0.00, 0.00, 0.00)
electro ( 0.114, 0.437, -0.136) ( 0.114, 0.437, -0.136) ( 0.00, 0.00, 0.00)
18 ( 0.022, -0.013, 0.018) ( 0.025, -0.012, 0.017) ( 0.01, 0.00, 0.00)
bond ( 2.427, -1.578, 1.180) ( 2.429, -1.577, 1.181) ( 0.09, 0.06, 0.04)
angle ( 0.938, 1.300, -0.193) ( 0.938, 1.300, -0.193) ( 0.02, 0.03, 0.00)
strbnd ( 0.253, 0.443, -0.086) ( 0.253, 0.443, -0.086) ( 0.00, 0.00, 0.00)
torsion ( -0.194, 0.249, 0.730) ( -0.194, 0.249, 0.731) ( 0.00, 0.00, 0.02)
oop ( -0.004, 0.005, 0.016) ( -0.004, 0.005, 0.014) ( 0.00, 0.00, 0.00)
vdw ( -0.726, 0.545, -1.869) ( -0.726, 0.545, -1.869) ( 0.01, 0.01, 0.00)
electro ( -2.672, -0.977, 0.240) ( -2.672, -0.977, 0.240) ( 0.00, 0.00, 0.00)
19 ( 0.012, -0.001, 0.074) ( 0.011, 0.052, 0.016) ( 0.00, 0.01, 0.42)
bond ( 14.557, -7.075, -16.796) ( 14.561, -7.071, -16.792) ( 0.03, 0.06, 0.03)
angle ( -6.287, 1.336, 9.984) ( -6.284, 1.338, 9.986) ( 0.04, 0.15, 0.02)
strbnd ( -1.105, -2.672, 1.853) ( -1.106, -2.672, 1.852) ( 0.07, 0.04, 0.04)
torsion ( -2.492, 2.882, -3.676) ( -2.492, 2.882, -3.676) ( 0.00, 0.00, 0.00)
oop ( 0.033, -0.539, 0.714) ( 0.027, -0.492, 0.651) ( 0.02, 2.58, 4.51)
vdw ( -0.883, 6.505, 5.249) ( -0.883, 6.505, 5.250) ( 0.01, 0.00, 0.00)
electro ( -3.811, -0.439, 2.744) ( -3.811, -0.439, 2.744) ( 0.00, 0.00, 0.00)
20 ( -0.013, -0.015, 0.097) ( 0.002, 0.007, -0.001) ( 0.02, 0.03, 0.95)
bond ( -3.175, 21.247, -4.289) ( -3.171, 21.251, -4.285) ( 0.12, 0.02, 0.11)
angle ( -1.211, -12.477, 2.194) ( -1.209, -12.475, 2.196) ( 0.17, 0.02, 0.08)
strbnd ( -3.415, -1.229, 2.715) ( -3.416, -1.230, 2.715) ( 0.04, 0.07, 0.01)
torsion ( -0.125, 0.194, 3.424) ( -0.125, 0.195, 3.424) ( 0.00, 0.00, 0.00)
oop ( -0.155, -0.246, 0.892) ( -0.144, -0.229, 0.787) ( 0.17, 0.40, 9.32)
vdw ( 9.608, -0.387, -5.167) ( 9.608, -0.387, -5.167) ( 0.00, 0.01, 0.00)
electro ( -1.539, -7.118, 0.328) ( -1.539, -7.118, 0.328) ( 0.00, 0.00, 0.00)
21 ( -0.002, -0.008, -0.022) ( 0.000, -0.007, -0.021) ( 0.00, 0.00, 0.00)
bond ( 1.613, -1.085, 0.142) ( 1.615, -1.084, 0.142) ( 0.14, 0.10, 0.00)
angle ( -3.259, -5.157, -2.297) ( -3.259, -5.157, -2.296) ( 0.01, 0.01, 0.02)
strbnd ( -0.614, 0.250, -1.435) ( -0.614, 0.250, -1.435) ( 0.00, 0.00, 0.00)
torsion ( 0.085, 0.141, 0.107) ( 0.085, 0.141, 0.107) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 2.173, 5.843, 3.461) ( 2.173, 5.843, 3.461) ( 0.00, 0.00, 0.00)
electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
22 ( 0.001, 0.003, -0.029) ( 0.002, 0.004, -0.025) ( 0.00, 0.00, 0.01)
bond ( -0.285, 1.036, -3.315) ( -0.285, 1.036, -3.312) ( 0.00, 0.03, 0.09)
angle ( 0.181, -1.068, -0.350) ( 0.182, -1.067, -0.350) ( 0.01, 0.05, 0.00)
strbnd ( 0.973, -1.118, 0.103) ( 0.973, -1.118, 0.103) ( 0.00, 0.00, 0.00)
torsion ( 0.351, -0.744, -0.263) ( 0.351, -0.744, -0.263) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.220, 1.896, 3.796) ( -1.220, 1.896, 3.796) ( 0.00, 0.00, 0.00)
electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
23 ( 0.003, -0.104, -0.010) ( 0.007, -0.098, -0.004) ( 0.00, 0.06, 0.01)
bond ( -3.127, -17.812, 3.460) ( -3.123, -17.808, 3.465) ( 0.13, 0.02, 0.13)
181: vdw ( -4.964, 6.311, -2.568) ( -4.963, 6.311, -2.568) ( 0.00, 0.00, 0.00)
181: electro ( 0.114, 0.437, -0.136) ( 0.114, 0.437, -0.136) ( 0.00, 0.00, 0.00)
181: 18 ( 0.022, -0.013, 0.018) ( 0.025, -0.012, 0.017) ( 0.01, 0.00, 0.00)
181: bond ( 2.427, -1.578, 1.180) ( 2.429, -1.577, 1.181) ( 0.09, 0.06, 0.04)
181: angle ( 0.938, 1.300, -0.193) ( 0.938, 1.300, -0.193) ( 0.02, 0.03, 0.00)
181: strbnd ( 0.253, 0.443, -0.086) ( 0.253, 0.443, -0.086) ( 0.00, 0.00, 0.00)
181: torsion ( -0.194, 0.249, 0.730) ( -0.194, 0.249, 0.731) ( 0.00, 0.00, 0.02)
181: oop ( -0.004, 0.005, 0.016) ( -0.004, 0.005, 0.014) ( 0.00, 0.00, 0.00)
181: vdw ( -0.726, 0.545, -1.869) ( -0.726, 0.545, -1.869) ( 0.01, 0.01, 0.00)
181: electro ( -2.672, -0.977, 0.240) ( -2.672, -0.977, 0.240) ( 0.00, 0.00, 0.00)
181: 19 ( -0.014, 3.511, -4.590) ( 0.033, 3.229, -4.205) ( 0.06, 8.04, 8.38)
181: bond ( 14.557, -7.075, -16.796) ( 14.561, -7.071, -16.792) ( 0.03, 0.06, 0.03)
181: angle ( -6.287, 1.336, 9.984) ( -6.284, 1.338, 9.986) ( 0.04, 0.15, 0.02)
181: strbnd ( -1.105, -2.672, 1.853) ( -1.106, -2.672, 1.852) ( 0.07, 0.04, 0.04)
181: torsion ( -2.284, 2.619, -3.338) ( -2.284, 2.619, -3.338) ( 0.00, 0.00, 0.00)
181: oop ( -0.200, 3.236, -4.287) ( -0.160, 2.949, -3.907) ( 0.82, 8.88, 8.84)
181: vdw ( -0.883, 6.505, 5.249) ( -0.883, 6.505, 5.250) ( 0.01, 0.00, 0.00)
181: electro ( -3.811, -0.439, 2.744) ( -3.811, -0.439, 2.744) ( 0.00, 0.00, 0.00)
181: 20 ( 1.087, 1.726, -6.160) ( 1.026, 1.634, -5.527) ( 5.62, 5.35, 10.28)
181: bond ( -3.175, 21.247, -4.289) ( -3.171, 21.251, -4.285) ( 0.12, 0.02, 0.11)
181: angle ( -1.211, -12.477, 2.194) ( -1.209, -12.475, 2.196) ( 0.17, 0.02, 0.08)
181: strbnd ( -3.415, -1.229, 2.715) ( -3.416, -1.230, 2.715) ( 0.04, 0.07, 0.01)
181: torsion ( -0.113, 0.216, 3.410) ( -0.113, 0.216, 3.410) ( 0.00, 0.00, 0.00)
181: oop ( 0.933, 1.474, -5.351) ( 0.867, 1.376, -4.724) ( 6.12, 6.66, 11.72)
181: vdw ( 9.608, -0.387, -5.167) ( 9.608, -0.387, -5.167) ( 0.00, 0.01, 0.00)
181: electro ( -1.539, -7.118, 0.328) ( -1.539, -7.118, 0.328) ( 0.00, 0.00, 0.00)
181: 21 ( 0.043, 0.049, -0.100) ( 0.045, 0.051, -0.100) ( 0.01, 0.01, 0.01)
181: bond ( 1.613, -1.085, 0.142) ( 1.615, -1.084, 0.142) ( 0.14, 0.10, 0.00)
181: angle ( -3.259, -5.157, -2.297) ( -3.259, -5.157, -2.296) ( 0.01, 0.01, 0.02)
181: strbnd ( -0.614, 0.250, -1.435) ( -0.614, 0.250, -1.435) ( 0.00, 0.00, 0.00)
181: torsion ( 0.131, 0.198, 0.029) ( 0.131, 0.198, 0.029) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( 2.173, 5.843, 3.461) ( 2.173, 5.843, 3.461) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 22 ( -0.097, 0.001, -0.021) ( -0.097, 0.002, -0.017) ( 0.01, 0.00, 0.01)
181: bond ( -0.285, 1.036, -3.315) ( -0.285, 1.036, -3.312) ( 0.00, 0.03, 0.09)
181: angle ( 0.181, -1.068, -0.350) ( 0.182, -1.067, -0.350) ( 0.01, 0.05, 0.00)
181: strbnd ( 0.973, -1.118, 0.103) ( 0.973, -1.118, 0.103) ( 0.00, 0.00, 0.00)
181: torsion ( 0.253, -0.745, -0.255) ( 0.253, -0.745, -0.255) ( 0.00, 0.00, 0.00)
181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: vdw ( -1.220, 1.896, 3.796) ( -1.220, 1.896, 3.796) ( 0.00, 0.00, 0.00)
181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
181: 23 ( 0.003, -0.104, -0.010) ( 0.007, -0.098, -0.004) ( 0.00, 0.06, 0.01)
181: bond ( -3.127, -17.812, 3.460) ( -3.123, -17.808, 3.465) ( 0.13, 0.02, 0.13)
224/229 Test #181: test_ffmmff94_3 ..................***Timeout 1500.02 sec
# Testing MMFF94 Force Field...
ok 1 # energy
----------------------------------------------------------------------------------------
VALIDATE GRADIENTS :
ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
----------------------------------------------------------------------------------------
1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85)
bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02)
angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01)
strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00)
torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03)
oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87)
vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00)
electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00)
2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52)
bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04)
angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00)
strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00)
torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03)
oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36)
vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00)
electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00)
3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25)
bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02)
angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02)
strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00)
torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05)
oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96)
vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00)
electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00)
4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29)
bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03)
angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02)
strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00)
torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07)
oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09)
vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00)
electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00)
5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75)
bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01)
angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00)
strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01)
torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04)
oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09)
vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00)
electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00)
6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13)
bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03)
angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02)
strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00)
torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05)
oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38)
vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00)
electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00)
7 ( 0.327, -3.127, -0.353) ( 0.337, -3.117, -0.367) ( 0.32, 0.34, 0.51)
bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02)
angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02)
strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03)
torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00)
oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23)
vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00)
electro ( 1.794, -3.780, -0.070) ( 1.794, -3.780, -0.070) ( 0.00, 0.00, 0.00)
8 ( -0.966, 1.382, 0.070) ( -0.996, 1.356, 0.203) ( 2.96, 1.82, 0.93)
bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04)
angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00)
strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00)
torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01)
oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89)
vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00)
electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00)
9 ( 0.472, -1.055, -0.032) ( 0.477, -1.049, -0.027) ( 0.27, 0.54, 0.02)
bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10)
angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03)
strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02)
torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00)
oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00)
electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00)
10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31)
bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13)
angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03)
strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02)
torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01)
oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06)
vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00)
electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00)
11 ( 0.541, -0.368, -0.055) ( 0.555, -0.353, -0.089) ( 0.77, 0.55, 0.19)
bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40)
angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01)
strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02)
torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01)
oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84)
vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00)
electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00)
12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51)
bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02)
angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00)
strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00)
torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01)
oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42)
vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00)
electro ( 0.047, -1.041, 0.262) ( 0.047, -1.041, 0.262) ( 0.00, 0.00, 0.00)
13 ( 2.757, -5.629, 1.087) ( 2.764, -5.622, 1.091) ( 0.25, 0.13, 0.32)
bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01)
angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00)
strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00)
torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02)
oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00)
vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00)
electro ( 0.396, 0.611, -0.010) ( 0.396, 0.611, -0.010) ( 0.00, 0.00, 0.00)
14 ( -1.335, -2.141, 0.084) ( -1.328, -2.134, 0.089) ( 0.50, 0.31, 0.04)
bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02)
angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00)
strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00)
torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01)
oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00)
vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00)
electro ( -0.806, 0.290, -0.101) ( -0.806, 0.290, -0.101) ( 0.00, 0.00, 0.00)
15 ( 3.031, -0.230, 0.341) ( 3.037, -0.223, 0.340) ( 0.22, 0.15, 0.03)
bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01)
angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00)
strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00)
torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01)
oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00)
vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00)
electro ( 1.026, -0.090, 0.154) ( 1.026, -0.090, 0.154) ( 0.00, 0.00, 0.00)
16 ( 12.370, 1.930, 0.944) ( 12.375, 1.941, 0.966) ( 0.04, 0.55, 2.13)
bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03)
angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00)
strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00)
torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01)
oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13)
vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00)
electro ( -0.154, 1.229, -0.132) ( -0.154, 1.229, -0.132) ( 0.00, 0.00, 0.00)
17 (-13.450, 41.014, -7.667) (-13.439, 41.016, -7.711) ( 0.08, 0.00, 0.58)
bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02)
angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00)
strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00)
torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02)
oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03)
vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00)
electro ( -0.402, -1.143, -0.094) ( -0.402, -1.143, -0.094) ( 0.00, 0.00, 0.00)
18 ( 44.261, -1.248, 2.232) ( 44.256, -1.222, 2.354) ( 0.01, 2.10, 5.48)
bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01)
angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01)
strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00)
torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06)
oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85)
vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00)
electro ( -0.312, 0.403, -0.093) ( -0.312, 0.403, -0.093) ( 0.00, 0.00, 0.00)
19 ( 68.488, 18.064, -0.270) ( 68.513, 18.028, -0.566) ( 0.04, 0.20, 8.00)
bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01)
angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00)
strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00)
torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03)
oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40)
vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00)
electro ( -0.746, -0.175, 0.203) ( -0.746, -0.175, 0.203) ( 0.00, 0.00, 0.00)
20 (-65.552, 0.344, -2.838) (-65.559, 0.376, -2.670) ( 0.01, 1.10, 5.94)
bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02)
angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02)
strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00)
torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03)
oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41)
vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00)
electro ( 1.485, -0.911, 1.301) ( 1.485, -0.911, 1.301) ( 0.00, 0.00, 0.00)
21 (-46.009, -33.491, 1.964) (-46.011, -33.467, 2.085) ( 0.00, 0.07, 6.12)
bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02)
angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01)
strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01)
torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00)
oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29)
vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00)
electro ( -5.357, -0.507, 0.512) ( -5.357, -0.507, 0.512) ( 0.00, 0.00, 0.00)
22 ( -3.034, 3.423, -0.273) ( -3.032, 3.427, -0.272) ( 0.09, 0.12, 0.01)
bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01)
angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01)
strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00)
torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00)
electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00)
23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06)
bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03)
angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00)
strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00)
torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00)
oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06)
vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00)
electro ( -0.799, -0.659, -0.215) ( -0.799, -0.659, -0.215) ( 0.00, 0.00, 0.00)
24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05)
bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00)
angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02)
strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00)
torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00)
electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10)
bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00)
angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01)
strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00)
torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02)
bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11)
angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00)
strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00)
torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00)
electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01)
bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00)
angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02)
strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00)
torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00)
electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01)
bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00)
angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00)
strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00)
torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00)
oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03)
bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02)
angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01)
strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00)
torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00)
oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03)
bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16)
angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01)
strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00)
torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00)
electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01)
bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09)
angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01)
strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00)
torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01)
bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00)
angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02)
strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00)
torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02)
bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20)
angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00)
strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00)
torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02)
bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16)
angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01)
strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00)
torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00)
electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04)
bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00)
angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00)
strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00)
torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00)
oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00)
vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00)
electro ( 0.674, 0.126, 0.022) ( 0.674, 0.126, 0.022) ( 0.00, 0.00, 0.00)
36 ( -1.808, 0.308, -0.348) ( -1.805, 0.309, -0.348) ( 0.20, 0.02, 0.00)
bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01)
angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00)
strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00)
torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00)
oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00)
vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00)
electro ( 0.777, -0.150, 0.089) ( 0.777, -0.150, 0.089) ( 0.00, 0.00, 0.00)
37 ( -1.444, 1.619, -0.423) ( -1.443, 1.622, -0.422) ( 0.07, 0.20, 0.08)
bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01)
angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00)
strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00)
torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00)
oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00)
vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00)
electro ( -0.014, -0.594, 0.068) ( -0.014, -0.594, 0.068) ( 0.00, 0.00, 0.00)
38 ( 0.288, 1.218, -0.020) ( 0.290, 1.221, -0.017) ( 0.05, 0.25, 0.01)
bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00)
angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00)
strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00)
torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01)
oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00)
vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00)
electro ( -1.298, 1.817, -0.456) ( -1.298, 1.817, -0.456) ( 0.00, 0.00, 0.00)
39 ( 4.199, -12.580, 1.746) ( 4.207, -12.584, 1.687) ( 0.18, 0.03, 3.36)
bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01)
angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00)
strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00)
torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02)
oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50)
vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00)
electro ( -6.258, 3.484, -0.293) ( -6.258, 3.484, -0.293) ( 0.00, 0.00, 0.00)
ok 2 # gradients
ok 3 # energy
----------------------------------------------------------------------------------------
VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr
ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
----------------------------------------------------------------------------------------
1 ( 0.018, -0.341, -0.002) ( 0.027, -0.334, -0.000) ( 0.02, 0.23, 0.00)
bond ( 5.237, 0.172, 1.390) ( 5.245, 0.178, 1.391) ( 0.15, 0.09, 0.04)
angle ( -3.469, 1.277, -0.875) ( -3.468, 1.279, -0.875) ( 0.03, 0.14, 0.01)
strbnd ( 1.478, 0.534, 0.407) ( 1.477, 0.533, 0.407) ( 0.04, 0.03, 0.00)
torsion ( -0.001, -0.000, 0.002) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.604, -0.435, -0.173) ( -0.604, -0.435, -0.173) ( 0.00, 0.00, 0.00)
electro ( -2.623, -1.889, -0.753) ( -2.623, -1.889, -0.753) ( 0.00, 0.00, 0.00)
2 ( -0.035, 0.614, -0.000) ( -0.026, 0.621, 0.002) ( 0.03, 0.42, 0.00)
bond ( -4.097, 4.193, -0.946) ( -4.089, 4.199, -0.946) ( 0.20, 0.13, 0.06)
angle ( 6.070, -3.235, 1.494) ( 6.071, -3.233, 1.494) ( 0.02, 0.06, 0.02)
strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00)
torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00)
vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
3 ( 0.063, 0.140, 0.024) ( 0.065, 0.142, 0.025) ( 0.01, 0.04, 0.00)
bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00)
angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00)
strbnd ( -0.382, -0.759, -0.125) ( -0.382, -0.759, -0.125) ( 0.00, 0.00, 0.00)
torsion ( -0.001, -0.000, 0.003) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.717, -0.020, -0.190) ( -0.717, -0.020, -0.190) ( 0.00, 0.00, 0.00)
electro ( -1.101, 0.024, -0.290) ( -1.101, 0.024, -0.290) ( 0.00, 0.00, 0.00)
4 ( -0.062, 0.129, -0.016) ( -0.061, 0.132, -0.016) ( 0.01, 0.04, 0.00)
bond ( 1.259, -2.407, 0.256) ( 1.260, -2.404, 0.256) ( 0.06, 0.12, 0.00)
angle ( 2.423, 1.342, 0.683) ( 2.423, 1.343, 0.683) ( 0.02, 0.01, 0.00)
strbnd ( -0.083, 0.405, -0.009) ( -0.083, 0.405, -0.009) ( 0.00, 0.00, 0.00)
torsion ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00)
vdw ( -2.868, -0.122, -0.761) ( -2.868, -0.122, -0.761) ( 0.00, 0.00, 0.00)
electro ( -0.793, 0.911, -0.180) ( -0.793, 0.911, -0.180) ( 0.00, 0.00, 0.00)
5 ( 0.040, -0.110, 0.006) ( 0.041, -0.107, 0.006) ( 0.01, 0.03, 0.00)
bond ( -0.396, 0.799, -0.079) ( -0.395, 0.802, -0.079) ( 0.03, 0.24, 0.00)
angle ( -2.535, -1.318, -0.711) ( -2.535, -1.318, -0.711) ( 0.02, 0.01, 0.00)
strbnd ( 0.514, -0.809, 0.110) ( 0.514, -0.809, 0.110) ( 0.00, 0.00, 0.00)
torsion ( 0.000, 0.000, -0.002) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.567, -0.187, 0.144) ( 0.567, -0.187, 0.144) ( 0.00, 0.00, 0.00)
electro ( 1.889, 1.405, 0.544) ( 1.889, 1.405, 0.544) ( 0.00, 0.00, 0.00)
6 ( 0.390, -0.270, 0.111) ( 0.397, -0.259, 0.113) ( 0.24, 0.29, 0.02)
bond ( -3.396, -4.839, -1.050) ( -3.390, -4.829, -1.049) ( 0.15, 0.21, 0.05)
angle ( -3.250, 2.439, -0.769) ( -3.249, 2.440, -0.768) ( 0.03, 0.02, 0.06)
strbnd ( 0.484, 0.974, 0.159) ( 0.484, 0.974, 0.159) ( 0.00, 0.00, 0.00)
torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00)
electro ( 3.577, 0.972, 0.975) ( 3.577, 0.972, 0.975) ( 0.00, 0.00, 0.00)
7 ( -0.447, -0.202, -0.130) ( -0.443, -0.195, -0.129) ( 0.18, 0.16, 0.01)
bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00)
angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00)
strbnd ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00)
electro ( -0.949, -1.423, -0.296) ( -0.949, -1.423, -0.296) ( 0.00, 0.00, 0.00)
ok 4 # gradients
ok 5 # energy
----------------------------------------------------------------------------------------
VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr
ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
----------------------------------------------------------------------------------------
1 ( -0.272, 0.975, -1.711) ( -0.266, 0.978, -1.706) ( 0.14, 0.26, 0.24)
bond ( 4.786, 0.643, -1.120) ( 4.790, 0.648, -1.116) ( 0.08, 0.30, 0.40)
angle ( -4.248, -1.205, 2.065) ( -4.246, -1.204, 2.067) ( 0.04, 0.13, 0.09)
strbnd ( 1.309, 0.175, -0.296) ( 1.308, 0.175, -0.297) ( 0.05, 0.01, 0.02)
torsion ( -0.109, 0.451, -0.803) ( -0.109, 0.451, -0.803) ( 0.00, 0.00, 0.00)
oop ( -0.000, 0.019, 0.011) ( -0.000, 0.016, 0.009) ( 0.00, 0.01, 0.00)
vdw ( -0.992, 0.534, -0.937) ( -0.992, 0.534, -0.937) ( 0.00, 0.00, 0.00)
electro ( -1.018, 0.358, -0.630) ( -1.018, 0.358, -0.630) ( 0.00, 0.00, 0.00)
2 ( 0.141, -0.327, 0.169) ( 0.149, -0.299, 0.191) ( 0.11, 0.92, 0.37)
bond ( -6.313, 3.829, -6.633) ( -6.307, 3.832, -6.625) ( 0.09, 0.07, 0.12)
angle ( 14.795, 1.490, -2.461) ( 14.798, 1.491, -2.460) ( 0.02, 0.05, 0.06)
strbnd ( -8.362, -5.365, 9.214) ( -8.362, -5.366, 9.212) ( 0.01, 0.01, 0.02)
torsion ( 0.021, -0.143, 0.129) ( 0.021, -0.143, 0.129) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.137, -0.079) ( -0.000, -0.113, -0.065) ( 0.00, 0.34, 0.11)
vdw ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
3 ( -0.084, -0.016, 0.020) ( -0.082, -0.019, 0.022) ( 0.02, 0.00, 0.01)
bond ( -1.795, -1.762, 3.022) ( -1.793, -1.760, 3.028) ( 0.11, 0.11, 0.18)
angle ( -8.883, 2.272, -3.938) ( -8.882, 2.272, -3.938) ( 0.01, 0.00, 0.00)
strbnd ( 5.080, 5.487, -9.440) ( 5.080, 5.487, -9.440) ( 0.00, 0.00, 0.00)
torsion ( 0.000, -0.057, -0.033) ( 0.000, -0.056, -0.033) ( 0.00, 0.00, 0.00)
oop ( -0.000, 0.025, 0.014) ( -0.000, 0.020, 0.012) ( 0.00, 0.01, 0.00)
vdw ( 2.113, 0.148, -0.250) ( 2.113, 0.148, -0.250) ( 0.00, 0.00, 0.00)
electro ( 3.400, -6.130, 10.644) ( 3.400, -6.130, 10.644) ( 0.00, 0.00, 0.00)
4 ( -0.054, 0.575, 0.361) ( -0.045, 0.530, 0.340) ( 0.05, 2.57, 0.74)
bond ( 1.797, -0.285, 0.335) ( 1.804, -0.284, 0.341) ( 0.39, 0.05, 0.18)
angle ( -6.314, 1.453, -2.828) ( -6.313, 1.453, -2.827) ( 0.03, 0.02, 0.04)
strbnd ( 0.607, -1.012, 1.791) ( 0.607, -1.012, 1.791) ( 0.01, 0.01, 0.02)
torsion ( 0.002, 0.488, 0.281) ( 0.002, 0.488, 0.281) ( 0.00, 0.02, 0.00)
oop ( -0.000, 0.284, 0.162) ( -0.000, 0.237, 0.135) ( 0.00, 1.33, 0.44)
vdw ( 3.855, -0.353, 0.619) ( 3.855, -0.353, 0.619) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
5 ( 0.018, -0.203, -0.165) ( 0.019, -0.184, -0.152) ( 0.00, 0.39, 0.22)
bond ( -2.157, -2.229, 3.948) ( -2.156, -2.228, 3.951) ( 0.04, 0.04, 0.08)
angle ( -0.484, 0.182, -0.161) ( -0.483, 0.182, -0.161) ( 0.03, 0.00, 0.00)
strbnd ( 0.577, 0.505, -0.902) ( 0.577, 0.505, -0.902) ( 0.00, 0.00, 0.00)
torsion ( -0.003, -0.219, -0.125) ( -0.003, -0.219, -0.125) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.099, -0.056) ( -0.000, -0.081, -0.046) ( 0.00, 0.18, 0.06)
vdw ( 1.088, -0.556, 0.972) ( 1.088, -0.556, 0.972) ( 0.00, 0.00, 0.00)
electro ( 0.996, 2.213, -3.840) ( 0.996, 2.213, -3.840) ( 0.00, 0.00, 0.00)
6 ( 0.023, -0.205, -0.126) ( 0.027, -0.191, -0.117) ( 0.01, 0.28, 0.10)
bond ( 3.250, 0.122, -0.167) ( 3.255, 0.122, -0.167) ( 0.15, 0.00, 0.00)
angle ( 0.458, -3.605, 6.307) ( 0.458, -3.605, 6.308) ( 0.00, 0.00, 0.01)
strbnd ( -0.266, -0.042, 0.065) ( -0.266, -0.042, 0.065) ( 0.00, 0.00, 0.00)
torsion ( 0.001, -0.154, -0.090) ( 0.001, -0.153, -0.090) ( 0.00, 0.00, 0.00)
oop ( 0.001, -0.093, -0.053) ( 0.001, -0.079, -0.045) ( 0.00, 0.13, 0.04)
vdw ( -0.044, 0.008, -0.015) ( -0.044, 0.008, -0.015) ( 0.00, 0.00, 0.00)
electro ( -3.378, 3.559, -6.174) ( -3.378, 3.559, -6.174) ( 0.00, 0.00, 0.00)
7 ( 0.008, -0.187, 0.604) ( 0.009, -0.184, 0.605) ( 0.00, 0.06, 0.03)
bond ( 0.021, 0.069, -0.002) ( 0.021, 0.073, -0.002) ( 0.00, 0.02, 0.00)
angle ( 1.553, -0.437, 0.860) ( 1.553, -0.437, 0.860) ( 0.03, 0.00, 0.04)
strbnd ( 0.368, 0.645, -0.047) ( 0.368, 0.645, -0.047) ( 0.00, 0.00, 0.00)
torsion ( 0.043, -0.004, 0.425) ( 0.043, -0.004, 0.425) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.977, -0.460, -0.633) ( -1.977, -0.460, -0.633) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
8 ( 0.007, -0.431, 0.471) ( 0.008, -0.429, 0.474) ( 0.00, 0.05, 0.12)
bond ( 0.017, -0.029, -0.055) ( 0.018, -0.028, -0.053) ( 0.00, 0.00, 0.01)
angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01)
strbnd ( 0.370, -0.276, -0.582) ( 0.370, -0.276, -0.582) ( 0.00, 0.00, 0.00)
torsion ( 0.044, -0.368, 0.213) ( 0.044, -0.368, 0.213) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.992, 0.775, 0.081) ( -1.992, 0.775, 0.081) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
9 ( 0.179, -0.203, 0.341) ( 0.180, -0.202, 0.343) ( 0.02, 0.02, 0.08)
bond ( 0.367, -0.375, 0.641) ( 0.368, -0.374, 0.643) ( 0.02, 0.03, 0.13)
angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01)
strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00)
torsion ( -0.000, 0.005, 0.003) ( -0.000, 0.005, 0.003) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
ok 6 # gradients
ok 7 # energy
----------------------------------------------------------------------------------------
VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr
ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
----------------------------------------------------------------------------------------
1 ( 0.431, 0.382, 0.004) ( 0.436, 0.388, 0.009) ( 0.22, 0.23, 0.00)
bond ( -4.893, 2.856, -3.005) ( -4.889, 2.861, -3.000) ( 0.09, 0.16, 0.15)
angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06)
strbnd ( 0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04)
torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00)
electro ( -2.279, 0.731, -1.001) ( -2.279, 0.731, -1.001) ( 0.00, 0.00, 0.00)
2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62)
bond ( 7.306, -2.470, 3.157) ( 7.312, -2.468, 3.158) ( 0.07, 0.08, 0.02)
angle ( 2.892, 8.647, -4.003) ( 2.893, 8.648, -4.002) ( 0.01, 0.02, 0.01)
strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00)
torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01)
oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48)
vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02)
bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00)
angle ( -5.704, 0.511, -1.299) ( -5.703, 0.511, -1.299) ( 0.01, 0.00, 0.04)
strbnd ( -0.435, 0.449, -0.226) ( -0.435, 0.449, -0.226) ( 0.00, 0.00, 0.00)
torsion ( -0.156, -0.037, 0.231) ( -0.156, -0.037, 0.231) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 6.326, -2.115, 0.844) ( 6.326, -2.115, 0.844) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
4 ( -0.154, -0.035, 0.283) ( -0.151, -0.034, 0.284) ( 0.04, 0.00, 0.03)
bond ( -0.518, -0.212, 0.225) ( -0.515, -0.211, 0.226) ( 0.13, 0.01, 0.01)
angle ( 0.309, -0.045, 0.666) ( 0.310, -0.044, 0.666) ( 0.01, 0.00, 0.03)
strbnd ( -0.108, 0.417, -0.398) ( -0.108, 0.418, -0.398) ( 0.00, 0.00, 0.00)
torsion ( -0.012, -0.211, -0.225) ( -0.012, -0.211, -0.225) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.175, 0.014, 0.016) ( 0.175, 0.014, 0.016) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
5 ( -0.220, -0.180, -0.107) ( -0.219, -0.179, -0.104) ( 0.01, 0.01, 0.04)
bond ( 0.005, -0.076, -0.456) ( 0.005, -0.076, -0.453) ( 0.00, 0.00, 0.15)
angle ( -1.188, -0.996, 0.154) ( -1.187, -0.996, 0.154) ( 0.05, 0.05, 0.00)
strbnd ( -0.441, 0.249, -0.473) ( -0.441, 0.249, -0.473) ( 0.00, 0.00, 0.00)
torsion ( 0.429, 0.568, -0.091) ( 0.429, 0.568, -0.091) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.975, 0.076, 0.758) ( 0.975, 0.076, 0.758) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
6 ( 0.815, 1.141, -0.215) ( 0.856, 1.101, -0.316) ( 3.35, 3.49, 2.17)
bond ( -0.770, -0.798, 0.110) ( -0.761, -0.793, 0.112) ( 0.74, 0.41, 0.02)
angle ( -6.533, -4.058, -0.587) ( -6.531, -4.056, -0.587) ( 0.02, 0.05, 0.02)
strbnd ( 13.048, 4.199, 2.149) ( 13.046, 4.199, 2.149) ( 0.02, 0.01, 0.01)
torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01)
oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20)
vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
7 ( -0.169, -0.110, -0.044) ( -0.176, -0.088, 0.004) ( 0.13, 0.25, 0.21)
bond ( -1.232, 0.565, -0.626) ( -1.226, 0.566, -0.625) ( 0.52, 0.08, 0.10)
angle ( -0.414, -0.699, 0.179) ( -0.414, -0.698, 0.179) ( 0.01, 0.04, 0.00)
strbnd ( -1.351, 0.487, -0.628) ( -1.351, 0.487, -0.628) ( 0.01, 0.00, 0.00)
torsion ( -0.063, 0.092, 0.208) ( -0.063, 0.092, 0.208) ( 0.00, 0.00, 0.00)
oop ( 0.065, -0.095, -0.213) ( 0.051, -0.074, -0.167) ( 0.09, 0.19, 0.98)
vdw ( -0.079, 0.007, -0.027) ( -0.079, 0.007, -0.027) ( 0.00, 0.00, 0.00)
electro ( 2.906, -0.466, 1.064) ( 2.906, -0.466, 1.064) ( 0.00, 0.00, 0.00)
8 ( -0.035, -0.388, 0.541) ( -0.043, -0.371, 0.574) ( 0.03, 0.66, 1.76)
bond ( 0.028, -0.862, 0.394) ( 0.028, -0.860, 0.395) ( 0.00, 0.24, 0.02)
angle ( 8.772, 1.272, 2.136) ( 8.772, 1.272, 2.136) ( 0.01, 0.00, 0.00)
strbnd ( -0.253, 1.856, -0.912) ( -0.253, 1.856, -0.912) ( 0.00, 0.00, 0.00)
torsion ( 0.061, -0.089, -0.197) ( 0.061, -0.089, -0.197) ( 0.00, 0.00, 0.00)
oop ( 0.065, -0.096, -0.213) ( 0.055, -0.081, -0.181) ( 0.06, 0.14, 0.68)
vdw ( -8.081, -2.204, -0.604) ( -8.081, -2.204, -0.604) ( 0.00, 0.00, 0.00)
electro ( -0.627, -0.265, -0.063) ( -0.627, -0.265, -0.063) ( 0.00, 0.00, 0.00)
ok 8 # gradients
ok 9 # energy
----------------------------------------------------------------------------------------
VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr
ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
----------------------------------------------------------------------------------------
1 ( 6.021, -8.841, 15.336) ( 6.025, -8.837, 15.339) ( 0.07, 0.04, 0.02)
bond ( 13.697, -19.381, 33.622) ( 13.700, -19.379, 33.624) ( 0.02, 0.02, 0.01)
angle ( -4.188, 5.759, -9.944) ( -4.187, 5.761, -9.942) ( 0.03, 0.02, 0.02)
strbnd ( -3.294, 4.646, -8.104) ( -3.295, 4.645, -8.105) ( 0.02, 0.01, 0.01)
torsion ( -0.194, 0.135, -0.238) ( -0.194, 0.135, -0.238) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
2 ( -9.933, -2.704, 4.639) ( -9.929, -2.699, 4.644) ( 0.04, 0.19, 0.11)
bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00)
angle ( -5.431, -2.186, 3.739) ( -5.429, -2.184, 3.741) ( 0.03, 0.08, 0.04)
strbnd ( 4.098, -2.031, 3.530) ( 4.097, -2.031, 3.529) ( 0.04, 0.02, 0.01)
torsion ( -0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
3 ( 3.813, 8.396, 5.795) ( 3.819, 8.400, 5.800) ( 0.14, 0.05, 0.09)
bond ( 4.362, 12.392, -0.017) ( 4.366, 12.395, -0.013) ( 0.09, 0.03, 0.01)
angle ( 3.888, 4.351, 3.744) ( 3.890, 4.353, 3.746) ( 0.05, 0.04, 0.04)
strbnd ( 0.568, -4.531, 3.529) ( 0.568, -4.532, 3.529) ( 0.03, 0.03, 0.01)
torsion ( 0.479, -0.170, 0.882) ( 0.479, -0.170, 0.882) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
4 ( 3.726, -9.185, -4.409) ( 3.731, -9.180, -4.405) ( 0.14, 0.05, 0.09)
bond ( 4.377, -6.197, -10.754) ( 4.381, -6.194, -10.751) ( 0.09, 0.06, 0.03)
angle ( 3.836, -5.397, -1.958) ( 3.837, -5.396, -1.956) ( 0.05, 0.03, 0.09)
strbnd ( 0.555, -0.774, 5.727) ( 0.555, -0.774, 5.725) ( 0.03, 0.04, 0.02)
torsion ( 0.478, -0.675, 0.585) ( 0.478, -0.675, 0.585) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
5 ( -2.313, 28.066, 0.105) ( -2.312, 28.068, 0.106) ( 0.04, 0.01, 0.01)
bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00)
angle ( 1.760, 0.623, -0.007) ( 1.760, 0.623, -0.006) ( 0.03, 0.00, 0.00)
strbnd ( -1.908, -0.349, 0.000) ( -1.908, -0.349, 0.000) ( 0.00, 0.00, 0.00)
torsion ( 0.000, 0.000, 0.152) ( 0.000, 0.000, 0.152) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
6 ( -9.233, -13.275, 23.034) ( -9.232, -13.274, 23.036) ( 0.01, 0.01, 0.01)
bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01)
angle ( 1.828, -0.303, 0.571) ( 1.829, -0.302, 0.572) ( 0.02, 0.01, 0.01)
strbnd ( -1.910, 0.171, -0.295) ( -1.910, 0.171, -0.295) ( 0.00, 0.00, 0.00)
torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
7 ( -2.162, -14.129, -24.316) ( -2.161, -14.129, -24.314) ( 0.04, 0.01, 0.01)
bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01)
angle ( 1.840, -0.299, -0.578) ( 1.840, -0.299, -0.578) ( 0.02, 0.01, 0.01)
strbnd ( -1.909, 0.172, 0.297) ( -1.909, 0.172, 0.297) ( 0.00, 0.00, 0.00)
torsion ( 0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
8 ( 27.568, -1.841, -1.569) ( 27.570, -1.840, -1.569) ( 0.01, 0.04, 0.04)
bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00)
angle ( -0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00)
strbnd ( 0.304, 1.915, -0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00)
torsion ( -0.000, -0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
9 (-11.584, 11.851, 21.981) (-11.583, 11.852, 21.983) ( 0.01, 0.01, 0.01)
bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01)
angle ( -0.885, -1.619, 0.574) ( -0.885, -1.619, 0.574) ( 0.03, 0.02, 0.01)
strbnd ( 0.798, 1.743, -0.296) ( 0.798, 1.743, -0.296) ( 0.00, 0.00, 0.00)
torsion ( -0.382, 0.135, -0.234) ( -0.382, 0.135, -0.234) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
10 (-10.930, 9.420, -22.678) (-10.929, 9.421, -22.676) ( 0.01, 0.01, 0.01)
bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01)
angle ( -0.882, -1.631, -0.581) ( -0.882, -1.630, -0.581) ( 0.03, 0.02, 0.01)
strbnd ( 0.799, 1.742, 0.299) ( 0.799, 1.742, 0.299) ( 0.00, 0.00, 0.00)
torsion ( 0.001, -0.000, -0.001) ( 0.001, -0.000, -0.001) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
11 ( 27.570, 2.262, 0.809) ( 27.573, 2.263, 0.809) ( 0.01, 0.03, 0.05)
bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00)
angle ( 0.001, 0.926, 1.618) ( 0.001, 0.926, 1.618) ( 0.00, 0.04, 0.03)
strbnd ( 0.305, -0.958, -1.660) ( 0.305, -0.958, -1.660) ( 0.00, 0.00, 0.00)
torsion ( -0.000, 0.407, -0.235) ( -0.000, 0.407, -0.235) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
12 (-10.972, 14.917, -19.519) (-10.971, 14.918, -19.517) ( 0.01, 0.01, 0.01)
bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01)
angle ( -0.889, 1.308, 1.118) ( -0.889, 1.309, 1.119) ( 0.03, 0.03, 0.02)
strbnd ( 0.798, -1.129, -1.364) ( 0.798, -1.129, -1.364) ( 0.00, 0.00, 0.00)
torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
13 (-11.601, -24.965, 0.763) (-11.600, -24.963, 0.763) ( 0.01, 0.01, 0.05)
bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00)
angle ( -0.888, 0.315, 1.704) ( -0.887, 0.315, 1.705) ( 0.03, 0.00, 0.03)
strbnd ( 0.799, -0.614, -1.659) ( 0.799, -0.614, -1.659) ( 0.00, 0.00, 0.00)
torsion ( -0.381, 0.135, -0.233) ( -0.381, 0.135, -0.233) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
ok 10 # gradients
ok 11 # energy
----------------------------------------------------------------------------------------
VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr
ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
----------------------------------------------------------------------------------------
1 (-94.849, 134.077, -232.261) (-94.840, 134.085, -232.257) ( 0.01, 0.01, 0.00)
bond (-98.615, 139.541, -241.698) (-98.607, 139.548, -241.694) ( 0.01, 0.01, 0.00)
angle (-17.077, 24.042, -41.606) (-17.076, 24.043, -41.605) ( 0.01, 0.00, 0.00)
strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00)
torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20)
bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00)
angle ( -7.067, -9.049, 15.613) ( -7.066, -9.047, 15.614) ( 0.02, 0.02, 0.01)
strbnd (-54.347, 8.796, -15.254) (-54.349, 8.796, -15.255) ( 0.00, 0.00, 0.00)
torsion ( 0.000, 0.001, -0.000) ( 0.000, 0.001, -0.000) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
3 (-92.994, -251.370, -1.993) (-92.989, -251.361, -1.989) ( 0.01, 0.00, 0.20)
bond (-108.221, -305.529, -0.016) (-108.218, -305.520, -0.013) ( 0.00, 0.00, 0.00)
angle ( 10.871, 3.619, 15.618) ( 10.872, 3.621, 15.619) ( 0.01, 0.04, 0.01)
strbnd ( 9.840, 54.186, -15.254) ( 9.840, 54.184, -15.254) ( 0.00, 0.00, 0.00)
torsion ( 0.001, -0.000, 0.003) ( 0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
4 (-92.879, 127.455, 216.653) (-92.874, 127.461, 216.661) ( 0.01, 0.00, 0.00)
bond (-107.982, 152.791, 264.561) (-107.978, 152.795, 264.568) ( 0.00, 0.00, 0.00)
angle ( 10.825, -15.317, 4.617) ( 10.827, -15.315, 4.619) ( 0.01, 0.01, 0.03)
strbnd ( 9.798, -13.878, -54.515) ( 9.798, -13.878, -54.516) ( 0.00, 0.00, 0.00)
torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
5 ( 14.020, 33.684, -0.046) ( 14.021, 33.686, -0.046) ( 0.01, 0.01, 0.00)
bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00)
angle ( 2.316, 0.820, -0.007) ( 2.316, 0.820, -0.006) ( 0.02, 0.00, 0.00)
strbnd ( 13.869, 5.072, 0.000) ( 13.869, 5.072, 0.000) ( 0.00, 0.00, 0.00)
torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
6 ( 7.090, -16.075, 27.884) ( 7.091, -16.074, 27.886) ( 0.01, 0.01, 0.01)
bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01)
angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01)
strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00)
torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
7 ( 14.159, -16.794, -29.238) ( 14.160, -16.793, -29.236) ( 0.01, 0.01, 0.01)
bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01)
angle ( 2.378, -0.394, -0.743) ( 2.378, -0.394, -0.742) ( 0.02, 0.01, 0.01)
strbnd ( 13.873, -2.530, -4.384) ( 13.873, -2.530, -4.384) ( 0.00, 0.00, 0.00)
torsion ( -0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05)
bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00)
angle ( -0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00)
strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00)
torsion ( 0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
9 (-19.291, -2.738, 27.067) (-19.291, -2.737, 27.069) ( 0.00, 0.04, 0.01)
bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01)
angle ( -1.157, -2.100, 0.740) ( -1.157, -2.099, 0.740) ( 0.03, 0.02, 0.01)
strbnd ( -7.020, -12.229, 4.389) ( -7.020, -12.229, 4.389) ( 0.00, 0.00, 0.00)
torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
10 (-19.016, -5.032, -27.526) (-19.015, -5.031, -27.524) ( 0.00, 0.02, 0.01)
bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01)
angle ( -1.152, -2.108, -0.747) ( -1.152, -2.107, -0.746) ( 0.03, 0.02, 0.01)
strbnd ( -7.016, -12.234, -4.385) ( -7.016, -12.234, -4.385) ( 0.00, 0.00, 0.00)
torsion ( 0.001, -0.000, -0.000) ( 0.001, -0.000, -0.000) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
11 ( 27.424, 10.493, 15.999) ( 27.427, 10.494, 16.000) ( 0.01, 0.01, 0.00)
bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00)
angle ( 0.001, 1.221, 2.128) ( 0.001, 1.221, 2.129) ( 0.00, 0.03, 0.02)
strbnd ( 0.159, 7.384, 12.785) ( 0.159, 7.384, 12.785) ( 0.00, 0.00, 0.00)
torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02)
bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01)
angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01)
strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00)
torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
13 (-19.294, -22.069, 15.940) (-19.293, -22.066, 15.940) ( 0.00, 0.01, 0.00)
bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00)
angle ( -1.157, 0.410, 2.200) ( -1.157, 0.410, 2.200) ( 0.03, 0.00, 0.02)
strbnd ( -7.007, 2.322, 12.788) ( -7.007, 2.322, 12.788) ( 0.00, 0.00, 0.00)
torsion ( 0.002, -0.001, 0.001) ( 0.002, -0.001, 0.001) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
ok 12 # gradients
ok 13 # energy
----------------------------------------------------------------------------------------
VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr
ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
----------------------------------------------------------------------------------------
1 ( 0.188, -0.341, -0.447) ( 0.196, -0.337, -0.439) ( 0.15, 0.15, 0.35)
bond ( 12.215, -2.444, -2.026) ( 12.221, -2.440, -2.025) ( 0.05, 0.20, 0.04)
angle ( 1.031, 1.567, 0.419) ( 1.033, 1.568, 0.419) ( 0.17, 0.09, 0.01)
strbnd ( -0.276, 0.595, 0.200) ( -0.276, 0.595, 0.200) ( 0.00, 0.01, 0.00)
torsion ( 0.026, -0.060, 0.134) ( 0.026, -0.060, 0.135) ( 0.00, 0.00, 0.02)
oop ( -0.003, 0.011, -0.034) ( -0.003, 0.009, -0.028) ( 0.00, 0.00, 0.02)
vdw (-13.301, 0.238, 1.219) (-13.301, 0.238, 1.219) ( 0.00, 0.00, 0.00)
electro ( 0.497, -0.246, -0.360) ( 0.497, -0.246, -0.360) ( 0.00, 0.00, 0.00)
2 ( 0.154, -0.533, 0.257) ( 0.159, -0.515, 0.227) ( 0.07, 0.95, 0.78)
bond ( 8.668, -9.202, -3.657) ( 8.674, -9.197, -3.657) ( 0.06, 0.06, 0.02)
angle ( 1.060, -2.236, -0.846) ( 1.061, -2.234, -0.846) ( 0.15, 0.07, 0.02)
strbnd ( -2.306, -0.145, 0.209) ( -2.306, -0.145, 0.209) ( 0.01, 0.00, 0.00)
torsion ( -0.009, -0.028, 0.128) ( -0.009, -0.028, 0.129) ( 0.00, 0.00, 0.02)
oop ( 0.014, -0.067, 0.198) ( 0.012, -0.056, 0.166) ( 0.00, 0.08, 0.65)
vdw ( -6.352, 11.522, 4.701) ( -6.352, 11.522, 4.701) ( 0.00, 0.00, 0.00)
electro ( -0.922, -0.376, -0.475) ( -0.922, -0.376, -0.475) ( 0.00, 0.00, 0.00)
3 ( -0.038, -0.435, 0.232) ( -0.028, -0.444, 0.280) ( 0.04, 0.40, 1.12)
bond ( -6.462, -14.039, -4.598) ( -6.457, -14.034, -4.597) ( 0.08, 0.04, 0.02)
angle ( 4.729, 7.796, 2.474) ( 4.731, 7.798, 2.474) ( 0.04, 0.02, 0.01)
strbnd ( 3.737, -3.706, -1.522) ( 3.737, -3.707, -1.522) ( 0.00, 0.00, 0.00)
torsion ( 0.300, -2.114, 5.663) ( 0.300, -2.114, 5.664) ( 0.00, 0.01, 0.02)
oop ( -0.022, 0.095, -0.277) ( -0.019, 0.079, -0.231) ( 0.01, 0.15, 1.28)
vdw ( -2.173, 13.069, 0.311) ( -2.172, 13.069, 0.311) ( 0.01, 0.00, 0.00)
electro ( -0.148, -1.535, -1.819) ( -0.148, -1.535, -1.819) ( 0.00, 0.00, 0.00)
4 ( 0.339, 2.335, -1.508) ( 0.354, 2.156, -1.322) ( 0.49, 7.67, 12.33)
bond ( -4.734, 2.347, 1.095) ( -4.729, 2.352, 1.096) ( 0.11, 0.20, 0.07)
angle (-10.062, -2.611, 4.140) (-10.060, -2.609, 4.140) ( 0.02, 0.07, 0.01)
strbnd ( 3.811, 0.602, 0.274) ( 3.811, 0.601, 0.274) ( 0.00, 0.01, 0.00)
torsion ( -0.109, 2.386, -1.969) ( -0.109, 2.387, -1.968) ( 0.00, 0.01, 0.06)
oop ( -0.042, 1.022, -1.056) ( -0.035, 0.836, -0.873) ( 0.03, 18.16, 17.37)
vdw ( 9.138, -2.304, -5.262) ( 9.139, -2.304, -5.262) ( 0.00, 0.00, 0.00)
electro ( 2.337, 0.892, 1.269) ( 2.337, 0.892, 1.269) ( 0.00, 0.00, 0.00)
5 ( 0.329, -0.092, -0.786) ( 0.325, -0.035, -0.926) ( 0.14, 0.53, 10.94)
bond ( -9.877, 12.321, 6.024) ( -9.872, 12.326, 6.025) ( 0.05, 0.04, 0.01)
angle ( 0.777, -3.545, -1.191) ( 0.779, -3.544, -1.191) ( 0.13, 0.04, 0.02)
strbnd ( 3.218, 2.140, 0.609) ( 3.218, 2.140, 0.609) ( 0.01, 0.01, 0.00)
torsion ( 0.010, 0.739, -2.169) ( 0.010, 0.739, -2.168) ( 0.00, 0.01, 0.06)
oop ( 0.069, -0.304, 0.854) ( 0.058, -0.253, 0.713) ( 0.08, 1.53, 12.07)
vdw ( 4.433, -11.904, -4.594) ( 4.433, -11.904, -4.594) ( 0.00, 0.00, 0.00)
electro ( 1.700, 0.460, -0.319) ( 1.700, 0.460, -0.319) ( 0.00, 0.00, 0.00)
6 ( 0.290, 0.013, -0.920) ( 0.298, 0.013, -0.902) ( 0.24, 0.00, 1.63)
bond ( 10.935, 11.123, 2.675) ( 10.940, 11.128, 2.676) ( 0.05, 0.04, 0.03)
angle ( -1.841, 0.246, 0.285) ( -1.839, 0.247, 0.285) ( 0.09, 0.04, 0.01)
strbnd ( -0.658, 0.437, 0.063) ( -0.658, 0.437, 0.063) ( 0.01, 0.01, 0.00)
torsion ( -0.004, 0.151, -0.129) ( -0.004, 0.151, -0.128) ( 0.00, 0.00, 0.02)
oop ( -0.010, 0.040, -0.102) ( -0.008, 0.034, -0.087) ( 0.00, 0.03, 0.16)
vdw ( -7.809, -11.860, -3.494) ( -7.809, -11.860, -3.494) ( 0.00, 0.00, 0.00)
electro ( -0.323, -0.125, -0.217) ( -0.323, -0.125, -0.217) ( 0.00, 0.00, 0.00)
7 ( -0.910, -7.772, 3.404) ( -0.861, -7.502, 3.120) ( 4.50, 3.48, 8.32)
bond ( -8.014, 7.203, 10.301) ( -8.008, 7.206, 10.304) ( 0.07, 0.04, 0.04)
angle ( 23.571, -6.002, -12.520) ( 23.573, -6.000, -12.519) ( 0.01, 0.02, 0.01)
strbnd ( -5.963, 1.001, 0.741) ( -5.964, 1.001, 0.741) ( 0.01, 0.02, 0.02)
torsion ( -2.513, -12.758, 5.361) ( -2.513, -12.757, 5.361) ( 0.00, 0.00, 0.01)
oop ( -0.329, -1.737, 1.929) ( -0.287, -1.471, 1.641) ( 1.39, 15.28, 14.93)
vdw ( -1.708, 5.497, -2.750) ( -1.708, 5.497, -2.750) ( 0.01, 0.00, 0.00)
electro ( -5.954, -0.978, 0.342) ( -5.954, -0.978, 0.342) ( 0.00, 0.00, 0.00)
8 ( -2.017, 6.847, 8.194) ( -2.033, 7.367, 8.078) ( 0.77, 7.59, 1.41)
bond ( 7.906, 3.155, 6.283) ( 7.911, 3.158, 6.291) ( 0.07, 0.08, 0.13)
angle (-11.927, 11.968, 23.696) (-11.925, 11.969, 23.697) ( 0.02, 0.01, 0.01)
strbnd ( -0.172, -3.227, -7.634) ( -0.173, -3.227, -7.635) ( 0.02, 0.01, 0.01)
torsion ( -1.720, 6.773, -17.821) ( -1.720, 6.773, -17.821) ( 0.00, 0.01, 0.00)
oop ( 0.204, -2.932, 0.925) ( 0.181, -2.416, 0.801) ( 0.45, 17.59, 11.54)
vdw ( 4.239, -5.387, 2.000) ( 4.239, -5.387, 2.000) ( 0.00, 0.00, 0.00)
electro ( -0.546, -3.502, 0.745) ( -0.546, -3.502, 0.745) ( 0.00, 0.00, 0.00)
9 ( 2.585, -3.819, -7.637) ( 2.601, -4.100, -7.475) ( 0.65, 7.38, 2.13)
bond ( 6.677, -9.432, -17.814) ( 6.678, -9.430, -17.808) ( 0.01, 0.02, 0.03)
angle ( -3.223, -0.345, -1.026) ( -3.222, -0.345, -1.026) ( 0.03, 0.00, 0.01)
strbnd ( -3.032, 4.056, 7.810) ( -3.032, 4.056, 7.810) ( 0.01, 0.00, 0.00)
torsion ( -0.307, 6.030, -3.308) ( -0.307, 6.030, -3.308) ( 0.00, 0.00, 0.00)
oop ( -0.071, 1.455, -0.797) ( -0.056, 1.171, -0.641) ( 0.11, 19.52, 12.44)
vdw ( 7.280, -5.048, 11.866) ( 7.280, -5.048, 11.866) ( 0.00, 0.00, 0.00)
electro ( -4.739, -0.534, -4.368) ( -4.739, -0.534, -4.368) ( 0.00, 0.00, 0.00)
10 ( 1.000, -0.547, -0.386) ( 0.966, -0.774, -0.726) ( 3.43, 12.41, 13.13)
bond ( 9.695, 23.920, -3.884) ( 9.701, 23.924, -3.884) ( 0.06, 0.02, 0.01)
angle (-15.143, -13.685, -10.389) (-15.141, -13.683, -10.388) ( 0.01, 0.01, 0.01)
strbnd ( 1.542, -11.914, 0.169) ( 1.542, -11.915, 0.169) ( 0.03, 0.01, 0.00)
torsion ( 1.960, -0.605, 10.880) ( 1.960, -0.605, 10.881) ( 0.00, 0.01, 0.01)
oop ( 0.202, 1.528, 1.715) ( 0.161, 1.295, 1.373) ( 0.83, 15.24, 19.96)
vdw ( 3.415, 0.682, 1.760) ( 3.415, 0.682, 1.760) ( 0.00, 0.01, 0.00)
electro ( -0.671, -0.472, -0.637) ( -0.671, -0.472, -0.637) ( 0.00, 0.00, 0.00)
11 ( -0.171, -0.241, -0.542) ( -0.163, -0.080, 0.005) ( 0.12, 3.88, 29.65)
bond (-13.094, -5.115, -0.788) (-13.089, -5.111, -0.787) ( 0.04, 0.09, 0.05)
angle ( -2.503, 4.242, 11.159) ( -2.501, 4.244, 11.160) ( 0.09, 0.05, 0.00)
strbnd ( 10.155, 7.918, -0.812) ( 10.154, 7.917, -0.812) ( 0.01, 0.01, 0.01)
torsion ( 1.046, -1.903, -2.449) ( 1.046, -1.903, -2.448) ( 0.00, 0.00, 0.02)
oop ( -0.039, -0.779, -2.945) ( -0.038, -0.624, -2.400) ( 0.00, 12.08, 18.52)
vdw ( -0.018, -4.278, -1.767) ( -0.018, -4.278, -1.767) ( 0.00, 0.00, 0.00)
electro ( 4.282, -0.325, -2.941) ( 4.282, -0.325, -2.941) ( 0.00, 0.00, 0.00)
12 ( 0.049, -0.113, -0.121) ( 0.055, -0.145, -0.246) ( 0.03, 0.36, 1.51)
bond ( -6.964, 10.847, -2.041) ( -6.957, 10.853, -2.041) ( 0.09, 0.05, 0.02)
angle ( 3.466, -18.735, 1.444) ( 3.468, -18.732, 1.444) ( 0.06, 0.01, 0.03)
strbnd ( 5.241, 10.045, -1.635) ( 5.240, 10.043, -1.635) ( 0.02, 0.01, 0.00)
torsion ( -0.277, -0.199, 0.243) ( -0.277, -0.199, 0.244) ( 0.00, 0.00, 0.02)
oop ( -0.002, 0.243, 0.879) ( -0.003, 0.205, 0.753) ( 0.00, 0.94, 11.08)
vdw ( -1.680, -2.461, 0.754) ( -1.680, -2.461, 0.754) ( 0.00, 0.00, 0.00)
electro ( 0.266, 0.147, 0.236) ( 0.266, 0.147, 0.236) ( 0.00, 0.00, 0.00)
13 ( -1.916, 4.711, -0.986) ( -1.911, 4.727, -0.929) ( 0.21, 0.35, 5.65)
bond ( -0.615, 7.046, -1.142) ( -0.607, 7.052, -1.141) ( 0.46, 0.08, 0.02)
angle ( 9.671, -9.830, 1.897) ( 9.673, -9.828, 1.897) ( 0.02, 0.02, 0.00)
strbnd ( 1.450, -2.787, 0.428) ( 1.450, -2.788, 0.428) ( 0.05, 0.05, 0.00)
torsion ( -0.027, 0.521, -1.869) ( -0.027, 0.521, -1.868) ( 0.00, 0.00, 0.05)
oop ( 0.024, -0.050, -0.214) ( 0.019, -0.041, -0.158) ( 0.01, 0.05, 1.20)
vdw (-11.109, 9.890, 1.556) (-11.109, 9.890, 1.556) ( 0.00, 0.00, 0.00)
electro ( -1.309, -0.078, -1.642) ( -1.309, -0.078, -1.642) ( 0.00, 0.00, 0.00)
14 ( 6.713, -5.411, 0.328) ( 6.722, -5.394, 0.357) ( 0.13, 0.31, 0.96)
bond (-12.462, -21.961, 0.624) (-12.457, -21.955, 0.624) ( 0.04, 0.02, 0.01)
angle ( 21.478, 16.756, -1.059) ( 21.481, 16.758, -1.059) ( 0.01, 0.01, 0.00)
strbnd ( -5.263, -1.582, -0.270) ( -5.263, -1.582, -0.270) ( 0.01, 0.03, 0.00)
torsion ( -0.035, -0.626, 1.222) ( -0.035, -0.626, 1.223) ( 0.00, 0.00, 0.11)
oop ( 0.004, -0.049, -0.081) ( 0.005, -0.039, -0.053) ( 0.00, 0.05, 0.23)
vdw ( 2.604, 2.443, 0.387) ( 2.604, 2.443, 0.387) ( 0.00, 0.00, 0.00)
electro ( 0.386, -0.392, -0.495) ( 0.386, -0.392, -0.495) ( 0.00, 0.00, 0.00)
15 ( -5.129, 0.613, -0.625) ( -5.079, 0.616, -0.328) ( 0.97, 0.16, 18.57)
bond ( 11.061, 5.919, -3.067) ( 11.066, 5.923, -3.067) ( 0.04, 0.08, 0.01)
angle (-12.299, -15.141, -0.481) (-12.297, -15.140, -0.481) ( 0.02, 0.01, 0.00)
strbnd ( -3.290, 0.620, 0.718) ( -3.290, 0.620, 0.718) ( 0.00, 0.01, 0.00)
torsion ( -0.712, -0.073, 3.004) ( -0.712, -0.073, 3.005) ( 0.00, 0.00, 0.05)
oop ( -0.261, 0.034, -1.913) ( -0.218, 0.030, -1.617) ( 1.11, 0.01, 15.44)
vdw ( 0.370, 9.262, 0.830) ( 0.370, 9.262, 0.830) ( 0.00, 0.00, 0.00)
electro ( 0.002, -0.007, 0.283) ( 0.002, -0.007, 0.283) ( 0.00, 0.00, 0.00)
16 ( -0.296, 0.185, 0.933) ( -0.303, 0.195, 0.800) ( 0.21, 0.19, 12.45)
bond ( 14.452, -16.403, -3.890) ( 14.458, -16.398, -3.890) ( 0.04, 0.03, 0.01)
angle (-10.953, 5.321, 1.176) (-10.951, 5.322, 1.176) ( 0.02, 0.03, 0.00)
strbnd ( 6.693, 8.480, -0.639) ( 6.693, 8.479, -0.639) ( 0.00, 0.00, 0.00)
torsion ( 0.233, -0.130, 1.677) ( 0.233, -0.130, 1.679) ( 0.00, 0.00, 0.08)
oop ( 0.089, -0.027, 0.816) ( 0.074, -0.024, 0.681) ( 0.13, 0.01, 11.01)
vdw (-10.495, 2.954, 2.887) (-10.495, 2.954, 2.887) ( 0.00, 0.01, 0.00)
electro ( -0.314, -0.010, -1.094) ( -0.314, -0.010, -1.094) ( 0.00, 0.00, 0.00)
17 ( -0.587, 0.280, 1.052) ( -0.579, 0.286, 1.057) ( 0.46, 0.17, 0.47)
bond ( 11.943, 13.623, 0.244) ( 11.949, 13.628, 0.244) ( 0.05, 0.04, 0.01)
angle ( 1.276, -3.469, -0.726) ( 1.277, -3.467, -0.726) ( 0.13, 0.05, 0.00)
strbnd ( 0.726, -3.329, -0.300) ( 0.726, -3.330, -0.300) ( 0.01, 0.01, 0.00)
torsion ( 0.227, -0.156, 1.421) ( 0.227, -0.156, 1.422) ( 0.00, 0.00, 0.09)
oop ( -0.004, 0.002, -0.021) ( -0.003, 0.002, -0.018) ( 0.00, 0.00, 0.01)
vdw (-14.498, -6.002, 0.935) (-14.498, -6.002, 0.935) ( 0.00, 0.00, 0.00)
electro ( -0.257, -0.389, -0.500) ( -0.257, -0.389, -0.500) ( 0.00, 0.00, 0.00)
18 ( -0.846, -0.010, 0.550) ( -0.842, 0.000, 0.524) ( 0.36, 0.01, 1.42)
bond ( -3.720, 10.016, 1.464) ( -3.714, 10.021, 1.464) ( 0.15, 0.06, 0.01)
angle ( 3.372, 1.996, -0.096) ( 3.374, 1.998, -0.096) ( 0.05, 0.09, 0.00)
strbnd ( 1.201, -0.848, -0.145) ( 1.201, -0.848, -0.145) ( 0.02, 0.01, 0.00)
torsion ( 0.005, -0.001, 0.213) ( 0.005, -0.001, 0.214) ( 0.00, 0.00, 0.03)
oop ( 0.015, -0.016, 0.164) ( 0.013, -0.013, 0.137) ( 0.00, 0.00, 0.45)
vdw ( -1.486, -11.784, -0.891) ( -1.486, -11.784, -0.891) ( 0.00, 0.00, 0.00)
electro ( -0.234, 0.627, -0.159) ( -0.234, 0.627, -0.159) ( 0.00, 0.00, 0.00)
19 ( -0.802, -0.231, -0.241) ( -0.792, -0.227, -0.209) ( 0.79, 0.10, 0.77)
bond ( -3.439, 12.608, 1.190) ( -3.434, 12.614, 1.190) ( 0.17, 0.04, 0.02)
angle ( -7.033, 2.531, 1.010) ( -7.031, 2.533, 1.010) ( 0.02, 0.06, 0.01)
strbnd ( -0.939, -6.205, -0.494) ( -0.939, -6.206, -0.494) ( 0.02, 0.00, 0.00)
torsion ( 0.083, -0.036, 0.405) ( 0.083, -0.036, 0.406) ( 0.00, 0.00, 0.05)
oop ( -0.015, 0.016, -0.180) ( -0.012, 0.013, -0.149) ( 0.00, 0.00, 0.55)
vdw ( 11.128, -8.501, -1.965) ( 11.128, -8.501, -1.965) ( 0.00, 0.00, 0.00)
electro ( -0.587, -0.644, -0.207) ( -0.587, -0.644, -0.207) ( 0.00, 0.00, 0.00)
20 ( -0.443, -0.226, -0.393) ( -0.448, -0.219, -0.464) ( 0.20, 0.16, 2.79)
bond (-23.028, 1.536, 2.475) (-23.023, 1.541, 2.475) ( 0.02, 0.33, 0.01)
angle ( 15.846, -1.882, -2.254) ( 15.848, -1.881, -2.254) ( 0.01, 0.09, 0.00)
strbnd ( -4.096, 7.781, 0.817) ( -4.097, 7.781, 0.817) ( 0.00, 0.00, 0.00)
torsion ( 0.129, 0.136, 0.405) ( 0.129, 0.136, 0.407) ( 0.00, 0.00, 0.05)
oop ( 0.078, -0.007, 0.518) ( 0.066, -0.007, 0.445) ( 0.09, 0.00, 3.76)
vdw ( 11.264, -7.207, -2.094) ( 11.264, -7.207, -2.094) ( 0.00, 0.00, 0.00)
electro ( -0.635, -0.582, -0.260) ( -0.635, -0.582, -0.260) ( 0.00, 0.00, 0.00)
21 ( 0.070, 0.058, 0.371) ( 0.080, -0.012, 0.135) ( 0.07, 0.40, 8.76)
bond ( 7.503, -21.569, 13.282) ( 7.507, -21.565, 13.286) ( 0.05, 0.02, 0.03)
angle ( -8.074, 14.944, -23.421) ( -8.072, 14.947, -23.419) ( 0.03, 0.01, 0.01)
strbnd ( 2.250, 2.780, 1.796) ( 2.249, 2.779, 1.795) ( 0.04, 0.04, 0.03)
torsion ( -0.293, 1.133, 8.011) ( -0.293, 1.133, 8.011) ( 0.00, 0.01, 0.00)
oop ( -0.019, 0.274, 0.893) ( -0.014, 0.200, 0.651) ( 0.01, 2.04, 21.55)
vdw ( -0.617, 2.348, -0.996) ( -0.617, 2.348, -0.996) ( 0.00, 0.00, 0.00)
electro ( -0.681, 0.147, 0.808) ( -0.681, 0.147, 0.808) ( 0.00, 0.00, 0.00)
22 ( 0.335, -0.174, 0.517) ( 0.341, -0.168, 0.522) ( 0.18, 0.10, 0.29)
bond ( 10.845, -2.778, -8.094) ( 10.850, -2.774, -8.090) ( 0.04, 0.15, 0.05)
angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03)
strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03)
torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18)
bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21)
angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10)
strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03)
torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
24 ( 0.006, -0.005, 0.058) ( 0.012, 0.000, 0.060) ( 0.00, 0.00, 0.02)
bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12)
angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02)
strbnd (-10.525, -2.634, 0.562) (-10.527, -2.635, 0.562) ( 0.02, 0.03, 0.02)
torsion ( -0.876, -1.089, 1.253) ( -0.876, -1.089, 1.253) ( 0.00, 0.00, 0.01)
oop ( -0.001, 0.002, 0.014) ( -0.000, 0.002, 0.010) ( 0.00, 0.00, 0.00)
vdw ( 2.349, -4.597, 0.926) ( 2.349, -4.597, 0.926) ( 0.01, 0.00, 0.00)
electro ( 3.966, 0.797, 1.529) ( 3.966, 0.797, 1.529) ( 0.00, 0.00, 0.00)
25 ( -0.014, -0.101, -0.165) ( -0.009, -0.095, -0.159) ( 0.01, 0.06, 0.10)
bond ( -3.870, 12.275, -0.924) ( -3.866, 12.279, -0.920) ( 0.10, 0.03, 0.41)
angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03)
strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00)
torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
26 ( -0.228, 0.018, 0.143) ( -0.223, 0.024, 0.149) ( 0.11, 0.01, 0.08)
bond ( 4.426, -15.861, -0.954) ( 4.429, -15.857, -0.949) ( 0.08, 0.03, 0.45)
angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03)
strbnd ( 1.193, 5.294, 4.137) ( 1.192, 5.293, 4.136) ( 0.07, 0.01, 0.03)
torsion ( -0.164, -0.701, 3.652) ( -0.164, -0.701, 3.652) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.542, -1.377, 0.272) ( -0.542, -1.377, 0.272) ( 0.01, 0.00, 0.00)
electro ( 3.125, -0.209, 0.725) ( 3.125, -0.209, 0.725) ( 0.00, 0.00, 0.00)
27 ( -0.131, 0.200, 0.315) ( -0.126, 0.205, 0.322) ( 0.06, 0.11, 0.19)
bond ( -1.243, 14.723, 1.076) ( -1.239, 14.727, 1.080) ( 0.30, 0.03, 0.41)
angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10)
strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02)
torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00)
electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
28 ( -0.164, 0.308, 0.056) ( -0.159, 0.314, 0.060) ( 0.08, 0.19, 0.03)
bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15)
angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06)
strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03)
torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00)
electro ( 10.015, 1.730, -2.393) ( 10.015, 1.730, -2.393) ( 0.00, 0.00, 0.00)
29 ( -0.089, 0.132, -0.028) ( -0.179, 0.268, 0.043) ( 0.80, 1.80, 0.20)
bond ( -3.268, 7.249, 5.605) ( -3.264, 7.254, 5.609) ( 0.11, 0.06, 0.08)
angle ( 1.228, -5.262, -5.708) ( 1.229, -5.261, -5.706) ( 0.14, 0.03, 0.04)
strbnd ( -1.075, 1.910, 2.578) ( -1.075, 1.910, 2.578) ( 0.06, 0.02, 0.02)
torsion ( -1.983, -2.819, -0.108) ( -1.983, -2.819, -0.108) ( 0.00, 0.00, 0.00)
oop ( 0.919, -1.262, -0.629) ( 0.825, -1.132, -0.564) ( 8.72, 10.33, 4.10)
vdw ( 3.898, -0.356, -3.193) ( 3.898, -0.356, -3.193) ( 0.00, 0.00, 0.00)
electro ( 0.191, 0.672, 1.426) ( 0.191, 0.672, 1.426) ( 0.00, 0.00, 0.00)
30 ( -1.041, 1.402, 0.516) ( -0.321, 0.483, 0.053) (69.21, 65.53, 23.86)
bond ( -1.273, -3.810, 6.037) ( -1.269, -3.807, 6.047) ( 0.30, 0.07, 0.16)
angle ( 1.224, 1.913, 5.350) ( 1.225, 1.914, 5.352) ( 0.15, 0.07, 0.03)
strbnd ( -1.468, 0.550, -3.069) ( -1.469, 0.549, -3.071) ( 0.07, 0.04, 0.07)
torsion ( -0.091, 0.173, 0.599) ( -0.091, 0.173, 0.599) ( 0.00, 0.00, 0.00)
oop ( -3.638, 4.815, 2.435) ( -2.922, 3.893, 1.963) (19.69, 19.15, 19.39)
vdw ( 6.948, -1.148, -6.767) ( 6.948, -1.148, -6.767) ( 0.00, 0.00, 0.00)
electro ( -2.744, -1.090, -4.069) ( -2.744, -1.090, -4.069) ( 0.00, 0.00, 0.00)
31 ( 0.881, -1.368, -1.069) ( 0.567, -0.962, -0.854) (27.76, 29.71, 20.14)
bond ( 0.058, 0.328, -0.551) ( 0.058, 0.330, -0.546) ( 0.00, 0.06, 0.28)
angle ( -2.127, -1.116, -0.901) ( -2.127, -1.116, -0.901) ( 0.03, 0.02, 0.01)
strbnd ( -0.372, -0.811, 1.064) ( -0.372, -0.811, 1.064) ( 0.00, 0.01, 0.01)
torsion ( 0.357, -0.491, -0.258) ( 0.357, -0.491, -0.258) ( 0.00, 0.00, 0.00)
oop ( 1.362, -1.784, -0.930) ( 1.047, -1.380, -0.720) (23.18, 22.66, 19.55)
vdw ( 3.653, 3.015, -1.101) ( 3.653, 3.015, -1.101) ( 0.00, 0.00, 0.00)
electro ( -2.050, -0.510, 1.609) ( -2.050, -0.510, 1.609) ( 0.00, 0.00, 0.00)
32 ( -0.790, 1.265, 0.167) ( -1.091, 1.654, 0.369) (23.83, 30.79, 3.37)
bond ( -3.495, -0.110, -5.185) ( -3.493, -0.110, -5.181) ( 0.06, 0.00, 0.09)
angle ( 0.338, 0.315, -0.235) ( 0.339, 0.316, -0.235) ( 0.01, 0.02, 0.00)
strbnd ( 0.426, -0.497, 1.754) ( 0.426, -0.497, 1.754) ( 0.01, 0.00, 0.01)
torsion ( -0.160, 0.219, 0.103) ( -0.160, 0.219, 0.103) ( 0.00, 0.00, 0.00)
oop ( 1.355, -1.770, -0.876) ( 1.050, -1.382, -0.679) (22.48, 21.97, 17.28)
vdw ( 8.930, 2.395, -1.527) ( 8.930, 2.395, -1.527) ( 0.00, 0.00, 0.00)
electro ( -8.183, 0.713, 6.132) ( -8.183, 0.713, 6.132) ( 0.00, 0.00, 0.00)
33 ( -0.924, 0.360, -0.139) ( -0.923, 0.367, -0.135) ( 0.06, 0.24, 0.05)
bond ( -0.019, -1.678, -1.610) ( -0.019, -1.671, -1.608) ( 0.00, 0.37, 0.18)
angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02)
strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01)
torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00)
electro (-11.239, 1.825, -2.594) (-11.239, 1.825, -2.594) ( 0.00, 0.00, 0.00)
34 ( 0.039, 0.551, 0.057) ( 0.045, 0.552, 0.061) ( 0.02, 0.04, 0.02)
bond ( 13.740, 3.045, -11.264) ( 13.745, 3.046, -11.261) ( 0.04, 0.01, 0.03)
angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03)
strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02)
torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00)
electro (-13.976, -4.035, 5.969) (-13.976, -4.035, 5.969) ( 0.00, 0.00, 0.00)
35 ( 0.215, -0.454, -0.523) ( 0.219, -0.455, -0.518) ( 0.09, 0.03, 0.24)
bond ( 2.204, -0.030, -0.236) ( 2.207, -0.030, -0.236) ( 0.17, 0.00, 0.00)
angle ( -0.031, -0.619, -0.215) ( -0.031, -0.619, -0.215) ( 0.00, 0.04, 0.00)
strbnd ( -0.630, -0.117, 0.028) ( -0.630, -0.117, 0.028) ( 0.00, 0.00, 0.00)
torsion ( -0.041, 0.142, -0.401) ( -0.041, 0.142, -0.401) ( 0.00, 0.00, 0.01)
oop ( -0.003, 0.009, -0.025) ( -0.002, 0.007, -0.021) ( 0.00, 0.00, 0.01)
vdw ( -0.755, 0.010, 0.078) ( -0.755, 0.010, 0.078) ( 0.00, 0.00, 0.00)
electro ( -0.529, 0.151, 0.248) ( -0.529, 0.151, 0.248) ( 0.00, 0.00, 0.00)
36 ( 0.007, -0.633, 0.684) ( 0.009, -0.633, 0.694) ( 0.00, 0.02, 0.66)
bond ( 1.008, -1.858, -0.711) ( 1.009, -1.855, -0.710) ( 0.08, 0.14, 0.03)
angle ( -0.810, -0.409, -0.083) ( -0.810, -0.408, -0.083) ( 0.04, 0.01, 0.00)
strbnd ( -0.164, 0.654, 0.244) ( -0.164, 0.654, 0.244) ( 0.00, 0.00, 0.00)
torsion ( 0.047, -0.195, 0.576) ( 0.047, -0.195, 0.577) ( 0.00, 0.00, 0.02)
oop ( -0.004, 0.018, -0.054) ( -0.003, 0.015, -0.045) ( 0.00, 0.01, 0.05)
vdw ( -0.412, 0.629, 0.244) ( -0.412, 0.629, 0.244) ( 0.00, 0.00, 0.00)
electro ( 0.342, 0.528, 0.467) ( 0.342, 0.528, 0.467) ( 0.00, 0.00, 0.00)
37 ( 0.096, -0.359, 0.906) ( 0.097, -0.351, 0.890) ( 0.00, 0.30, 1.47)
bond ( -1.065, -1.705, -0.491) ( -1.064, -1.702, -0.491) ( 0.09, 0.15, 0.01)
angle ( 2.772, -1.525, -0.719) ( 2.772, -1.525, -0.719) ( 0.02, 0.01, 0.00)
strbnd ( 0.823, 1.075, 0.277) ( 0.823, 1.075, 0.277) ( 0.00, 0.00, 0.00)
torsion ( 0.096, -0.361, 1.046) ( 0.096, -0.361, 1.046) ( 0.00, 0.00, 0.03)
oop ( 0.009, -0.035, 0.104) ( 0.007, -0.030, 0.087) ( 0.00, 0.02, 0.17)
vdw ( -4.611, 3.272, -0.769) ( -4.611, 3.272, -0.769) ( 0.00, 0.00, 0.00)
electro ( 2.074, -1.079, 1.460) ( 2.074, -1.079, 1.460) ( 0.00, 0.00, 0.00)
38 ( 0.416, 0.331, -1.341) ( 0.421, 0.315, -1.283) ( 0.22, 0.54, 4.33)
bond ( -0.610, 1.154, 0.431) ( -0.609, 1.156, 0.432) ( 0.05, 0.23, 0.02)
angle ( 2.171, 1.091, 0.140) ( 2.172, 1.091, 0.140) ( 0.03, 0.01, 0.00)
strbnd ( 0.292, -0.874, -0.249) ( 0.292, -0.874, -0.249) ( 0.00, 0.00, 0.00)
torsion ( -0.070, 0.364, -1.074) ( -0.070, 0.364, -1.074) ( 0.00, 0.00, 0.03)
oop ( -0.025, 0.116, -0.346) ( -0.021, 0.097, -0.289) ( 0.01, 0.22, 1.99)
vdw ( -0.968, -2.087, -0.646) ( -0.967, -2.087, -0.646) ( 0.00, 0.00, 0.00)
electro ( -0.374, 0.569, 0.403) ( -0.374, 0.569, 0.403) ( 0.00, 0.00, 0.00)
39 ( 0.380, 0.037, -1.541) ( 0.383, 0.036, -1.529) ( 0.11, 0.00, 0.79)
bond ( 1.161, 1.766, 0.453) ( 1.162, 1.769, 0.453) ( 0.09, 0.14, 0.01)
angle ( 0.496, -0.284, -0.165) ( 0.497, -0.284, -0.165) ( 0.02, 0.00, 0.00)
strbnd ( -0.428, -0.962, -0.256) ( -0.428, -0.962, -0.256) ( 0.00, 0.00, 0.00)
torsion ( -0.154, 0.452, -1.372) ( -0.154, 0.452, -1.372) ( 0.00, 0.00, 0.02)
oop ( -0.008, 0.023, -0.071) ( -0.007, 0.019, -0.059) ( 0.00, 0.01, 0.08)
vdw ( -0.423, -0.628, -0.165) ( -0.423, -0.628, -0.165) ( 0.00, 0.00, 0.00)
electro ( -0.264, -0.330, 0.035) ( -0.264, -0.330, 0.035) ( 0.00, 0.00, 0.00)
40 ( 0.267, 2.896, -2.083) ( 0.251, 2.749, -1.926) ( 0.44, 5.06, 7.51)
bond ( 1.250, -2.067, -1.848) ( 1.251, -2.065, -1.846) ( 0.07, 0.11, 0.10)
angle ( -6.227, -1.125, -2.962) ( -6.226, -1.124, -2.961) ( 0.01, 0.01, 0.00)
strbnd ( -0.245, -0.553, -0.380) ( -0.245, -0.553, -0.380) ( 0.00, 0.00, 0.00)
torsion ( 1.960, -0.598, 1.997) ( 1.960, -0.598, 1.997) ( 0.00, 0.01, 0.00)
oop ( 0.155, 1.094, -1.118) ( 0.137, 0.945, -0.964) ( 0.28, 13.62, 13.81)
vdw ( -0.907, 0.415, -2.870) ( -0.907, 0.416, -2.870) ( 0.01, 0.00, 0.00)
electro ( 4.281, 5.730, 5.098) ( 4.281, 5.730, 5.098) ( 0.00, 0.00, 0.00)
41 ( 0.150, -0.326, -1.122) ( 0.156, -0.330, -1.156) ( 0.09, 0.11, 3.09)
bond ( 1.745, -1.007, 0.287) ( 1.748, -1.006, 0.287) ( 0.17, 0.10, 0.00)
angle ( 0.464, 0.801, -0.015) ( 0.464, 0.801, -0.015) ( 0.01, 0.05, 0.00)
strbnd ( 0.646, 0.353, -0.007) ( 0.646, 0.352, -0.007) ( 0.00, 0.00, 0.00)
torsion ( 0.413, -0.701, -4.980) ( 0.413, -0.701, -4.980) ( 0.00, 0.00, 0.01)
oop ( -0.012, 0.022, 0.147) ( -0.009, 0.017, 0.112) ( 0.00, 0.01, 0.51)
vdw ( -2.888, -0.070, 2.547) ( -2.888, -0.069, 2.547) ( 0.00, 0.00, 0.00)
electro ( -0.219, 0.276, 0.899) ( -0.219, 0.276, 0.899) ( 0.00, 0.00, 0.00)
42 ( -0.022, 0.418, 1.179) ( -0.018, 0.419, 1.187) ( 0.01, 0.04, 0.61)
bond ( -1.375, 0.917, 0.310) ( -1.372, 0.918, 0.310) ( 0.19, 0.11, 0.00)
angle ( 3.321, 4.944, 0.058) ( 3.321, 4.944, 0.059) ( 0.01, 0.01, 0.00)
strbnd ( -1.480, 0.664, 0.304) ( -1.480, 0.664, 0.304) ( 0.00, 0.00, 0.00)
torsion ( -0.662, 0.518, -4.465) ( -0.662, 0.518, -4.465) ( 0.00, 0.00, 0.01)
oop ( -0.006, 0.005, -0.042) ( -0.005, 0.004, -0.035) ( 0.00, 0.00, 0.03)
vdw ( -0.590, -7.239, 3.112) ( -0.590, -7.239, 3.112) ( 0.00, 0.00, 0.00)
electro ( 0.772, 0.610, 1.902) ( 0.772, 0.610, 1.902) ( 0.00, 0.00, 0.00)
43 ( -0.711, 0.449, 1.668) ( -0.708, 0.450, 1.671) ( 0.25, 0.04, 0.19)
bond ( 1.870, 0.804, -0.109) ( 1.873, 0.804, -0.109) ( 0.17, 0.05, 0.00)
angle ( -0.221, 0.524, 0.072) ( -0.221, 0.524, 0.072) ( 0.00, 0.03, 0.00)
strbnd ( -1.440, -0.145, 0.136) ( -1.440, -0.145, 0.136) ( 0.00, 0.00, 0.00)
torsion ( 0.118, -0.120, 1.139) ( 0.118, -0.120, 1.139) ( 0.00, 0.00, 0.03)
oop ( -0.002, 0.002, -0.018) ( -0.002, 0.002, -0.015) ( 0.00, 0.00, 0.00)
vdw ( -0.750, -0.350, 0.003) ( -0.750, -0.350, 0.003) ( 0.00, 0.00, 0.00)
electro ( -0.286, -0.265, 0.445) ( -0.286, -0.265, 0.445) ( 0.00, 0.00, 0.00)
44 ( -1.146, 0.069, 0.778) ( -1.144, 0.072, 0.786) ( 0.13, 0.02, 0.61)
bond ( 0.202, 1.622, 0.146) ( 0.202, 1.625, 0.146) ( 0.00, 0.23, 0.00)
angle ( -1.147, 0.132, 0.122) ( -1.147, 0.132, 0.122) ( 0.06, 0.00, 0.00)
strbnd ( -0.299, -0.281, 0.005) ( -0.299, -0.281, 0.005) ( 0.00, 0.00, 0.00)
torsion ( 0.051, -0.056, 0.548) ( 0.051, -0.056, 0.549) ( 0.00, 0.00, 0.02)
oop ( -0.004, 0.004, -0.044) ( -0.004, 0.004, -0.036) ( 0.00, 0.00, 0.03)
vdw ( -0.104, -0.746, -0.073) ( -0.104, -0.746, -0.073) ( 0.00, 0.00, 0.00)
electro ( 0.156, -0.607, 0.072) ( 0.156, -0.607, 0.072) ( 0.00, 0.00, 0.00)
45 ( -0.998, -0.419, -0.572) ( -0.996, -0.416, -0.587) ( 0.13, 0.13, 0.80)
bond ( -2.026, 1.473, 0.312) ( -2.024, 1.474, 0.312) ( 0.12, 0.09, 0.00)
angle ( -0.884, -1.211, -0.011) ( -0.883, -1.211, -0.011) ( 0.02, 0.04, 0.00)
strbnd ( 0.669, 0.039, -0.071) ( 0.669, 0.039, -0.071) ( 0.00, 0.00, 0.00)
torsion ( -0.083, 0.075, -0.891) ( -0.083, 0.075, -0.891) ( 0.00, 0.00, 0.03)
oop ( 0.008, -0.007, 0.085) ( 0.007, -0.006, 0.071) ( 0.00, 0.00, 0.12)
vdw ( 0.563, -0.681, -0.091) ( 0.563, -0.681, -0.091) ( 0.00, 0.00, 0.00)
electro ( 0.755, -0.106, 0.094) ( 0.755, -0.106, 0.094) ( 0.00, 0.00, 0.00)
46 ( -0.462, -0.436, -1.022) ( -0.460, -0.433, -1.035) ( 0.08, 0.10, 1.34)
bond ( -1.548, -0.548, 0.144) ( -1.545, -0.547, 0.145) ( 0.21, 0.02, 0.00)
angle ( -2.690, 7.839, 0.924) ( -2.690, 7.840, 0.924) ( 0.00, 0.01, 0.00)
strbnd ( 2.263, 1.431, -0.188) ( 2.263, 1.431, -0.188) ( 0.00, 0.00, 0.00)
torsion ( -0.041, 0.010, -0.399) ( -0.041, 0.010, -0.398) ( 0.00, 0.00, 0.01)
oop ( 0.011, -0.007, 0.092) ( 0.009, -0.006, 0.078) ( 0.00, 0.00, 0.13)
vdw ( 2.373, -10.506, -1.864) ( 2.373, -10.506, -1.864) ( 0.00, 0.00, 0.00)
electro ( -0.829, 1.345, 0.268) ( -0.829, 1.345, 0.268) ( 0.00, 0.00, 0.00)
47 ( -0.364, 0.001, 0.224) ( -0.363, 0.002, 0.227) ( 0.04, 0.00, 0.06)
bond ( 2.065, 0.651, 4.277) ( 2.066, 0.651, 4.280) ( 0.03, 0.01, 0.06)
angle ( -1.189, 0.877, 0.440) ( -1.189, 0.878, 0.440) ( 0.04, 0.06, 0.01)
strbnd ( -1.004, -2.559, -2.464) ( -1.004, -2.559, -2.464) ( 0.00, 0.00, 0.00)
torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00)
oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02)
bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00)
angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04)
strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00)
torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14)
bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22)
angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00)
strbnd ( 0.611, -0.262, -0.310) ( 0.611, -0.262, -0.310) ( 0.00, 0.00, 0.00)
torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07)
bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01)
angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04)
strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00)
torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10)
bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15)
angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01)
strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00)
torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01)
bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03)
angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03)
strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00)
torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00)
electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12)
bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14)
angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01)
strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00)
torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00)
electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06)
bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28)
angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00)
strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00)
torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06)
bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01)
angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01)
strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00)
torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06)
bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08)
angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01)
strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00)
torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06)
bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08)
angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02)
strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00)
torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02)
bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11)
angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02)
strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00)
torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00)
electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11)
bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07)
angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00)
strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00)
torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13)
bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08)
angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01)
strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00)
torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00)
bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02)
angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04)
strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00)
torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00)
electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00)
bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05)
angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02)
strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00)
torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03)
bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18)
angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00)
strbnd ( -0.282, 0.382, 0.365) ( -0.282, 0.382, 0.365) ( 0.00, 0.00, 0.00)
torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
64 ( 5.704, -0.249, 0.138) ( 5.704, -0.244, 0.139) ( 0.00, 0.13, 0.01)
bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01)
angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02)
strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00)
torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00)
electro ( 5.069, -0.500, 1.387) ( 5.069, -0.500, 1.387) ( 0.00, 0.00, 0.00)
65 ( -0.114, 0.570, -0.149) ( -0.109, 0.571, -0.148) ( 0.06, 0.02, 0.01)
bond (-17.085, -2.760, 0.383) (-17.080, -2.760, 0.384) ( 0.03, 0.01, 0.00)
angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02)
strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00)
torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00)
electro ( 17.799, 1.709, -9.304) ( 17.799, 1.709, -9.304) ( 0.00, 0.00, 0.00)
ok 14 # gradients
ok 15 # energy
----------------------------------------------------------------------------------------
VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr
ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
----------------------------------------------------------------------------------------
1 ( -1.689, 29.086, 12.210) ( -1.711, 29.002, 12.363) ( 1.27, 0.29, 1.25)
bond (-17.707, 8.335, 2.191) (-17.700, 8.340, 2.193) ( 0.04, 0.06, 0.09)
angle ( 17.323, 25.618, 18.944) ( 17.325, 25.620, 18.945) ( 0.01, 0.01, 0.00)
strbnd ( -1.493, -7.945, -5.133) ( -1.494, -7.946, -5.134) ( 0.06, 0.01, 0.00)
torsion ( 0.601, 2.014, -3.362) ( 0.601, 2.014, -3.362) ( 0.00, 0.01, 0.02)
oop ( 0.117, 0.376, -0.635) ( 0.088, 0.286, -0.485) ( 0.35, 3.38, 9.52)
vdw ( -0.601, -0.190, -0.199) ( -0.601, -0.190, -0.199) ( 0.00, 0.00, 0.00)
electro ( 0.071, 0.878, 0.403) ( 0.071, 0.878, 0.403) ( 0.00, 0.00, 0.00)
2 (-43.130, -3.367, -5.439) (-43.097, -3.287, -5.559) ( 0.08, 2.36, 2.20)
bond (-26.717, -2.707, -7.585) (-26.711, -2.702, -7.583) ( 0.02, 0.19, 0.02)
angle (-14.462, -4.144, -5.035) (-14.460, -4.143, -5.035) ( 0.01, 0.04, 0.01)
strbnd ( 0.308, 7.811, 4.693) ( 0.308, 7.811, 4.693) ( 0.01, 0.01, 0.01)
torsion ( -0.735, -2.026, 3.413) ( -0.735, -2.026, 3.414) ( 0.00, 0.02, 0.03)
oop ( -0.154, -0.448, 0.744) ( -0.128, -0.375, 0.621) ( 0.40, 3.28, 9.11)
vdw ( -1.663, -1.307, -1.215) ( -1.663, -1.307, -1.215) ( 0.00, 0.00, 0.00)
electro ( 0.292, -0.546, -0.454) ( 0.292, -0.546, -0.454) ( 0.00, 0.00, 0.00)
3 ( 26.796, 24.803, 13.755) ( 26.767, 24.702, 13.933) ( 0.11, 0.40, 1.30)
bond ( 32.244, 7.181, 11.384) ( 32.249, 7.186, 11.386) ( 0.02, 0.06, 0.02)
angle ( -9.397, 6.895, 4.311) ( -9.395, 6.897, 4.311) ( 0.02, 0.02, 0.02)
strbnd ( 5.047, 6.760, 5.135) ( 5.046, 6.759, 5.135) ( 0.01, 0.01, 0.00)
torsion ( 1.173, 3.527, -5.707) ( 1.173, 3.527, -5.706) ( 0.00, 0.01, 0.01)
oop ( 0.194, 0.561, -0.910) ( 0.158, 0.454, -0.735) ( 0.69, 5.96, 15.93)
vdw ( -2.822, 0.795, 0.719) ( -2.822, 0.795, 0.719) ( 0.00, 0.00, 0.00)
electro ( 0.358, -0.916, -1.176) ( 0.358, -0.916, -1.176) ( 0.00, 0.00, 0.00)
4 ( 30.208, 3.073, 6.213) ( 30.219, 3.104, 6.463) ( 0.04, 1.02, 4.03)
bond ( 44.923, 3.054, 10.850) ( 44.929, 3.058, 10.852) ( 0.01, 0.15, 0.02)
angle (-11.137, 3.853, 1.631) (-11.135, 3.855, 1.632) ( 0.02, 0.05, 0.04)
strbnd ( -0.803, -4.122, -2.305) ( -0.804, -4.123, -2.306) ( 0.08, 0.01, 0.01)
torsion ( -0.049, -0.229, -1.535) ( -0.049, -0.229, -1.535) ( 0.00, 0.01, 0.05)
oop ( -0.023, -0.118, -0.821) ( -0.020, -0.093, -0.574) ( 0.01, 0.29, 20.32)
vdw ( -2.511, 0.309, -1.489) ( -2.511, 0.309, -1.489) ( 0.00, 0.00, 0.00)
electro ( -0.191, 0.327, -0.117) ( -0.191, 0.327, -0.117) ( 0.00, 0.00, 0.00)
5 ( -7.948, -76.115, -41.479) ( -7.959, -76.157, -41.393) ( 0.13, 0.05, 0.21)
bond ( 8.045, -42.089, -24.804) ( 8.052, -42.083, -24.802) ( 0.09, 0.01, 0.01)
angle (-16.828, -30.092, -21.409) (-16.826, -30.090, -21.409) ( 0.01, 0.01, 0.00)
strbnd ( 5.512, -1.560, 0.571) ( 5.511, -1.560, 0.570) ( 0.02, 0.01, 0.01)
torsion ( -1.167, -3.866, 6.122) ( -1.167, -3.866, 6.123) ( 0.00, 0.01, 0.01)
oop ( 0.067, 0.201, -0.328) ( 0.049, 0.152, -0.246) ( 0.12, 0.98, 2.70)
vdw ( -3.591, 1.489, -1.515) ( -3.591, 1.489, -1.515) ( 0.00, 0.00, 0.00)
electro ( 0.014, -0.198, -0.115) ( 0.014, -0.198, -0.115) ( 0.00, 0.00, 0.00)
6 (-30.115, -5.188, 10.096) (-30.111, -5.194, 9.573) ( 0.01, 0.12, 5.18)
bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01)
angle ( 11.582, -5.904, 1.352) ( 11.584, -5.902, 1.352) ( 0.02, 0.04, 0.01)
strbnd ( 1.321, 5.298, 0.111) ( 1.319, 5.297, 0.111) ( 0.08, 0.01, 0.00)
torsion ( 0.044, 1.140, 6.540) ( 0.044, 1.140, 6.541) ( 0.00, 0.01, 0.02)
oop ( -0.012, 0.131, 2.561) ( -0.015, 0.116, 2.037) ( 0.00, 0.19, 20.47)
vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00)
electro ( 0.213, -0.266, -0.210) ( 0.213, -0.266, -0.210) ( 0.00, 0.00, 0.00)
7 ( 12.679, 86.994, -19.032) ( 12.700, 86.952, -19.301) ( 0.17, 0.05, 1.42)
bond ( -5.030, 48.598, -6.009) ( -5.023, 48.605, -6.009) ( 0.14, 0.01, 0.00)
angle ( 20.610, 38.351, -5.278) ( 20.612, 38.353, -5.277) ( 0.01, 0.01, 0.00)
strbnd ( -7.020, 1.621, -1.168) ( -7.021, 1.621, -1.168) ( 0.02, 0.02, 0.01)
torsion ( 0.098, -1.110, -6.501) ( 0.098, -1.110, -6.500) ( 0.00, 0.00, 0.01)
oop ( 0.002, 0.211, 1.179) ( 0.015, 0.160, 0.909) ( 0.00, 1.08, 22.95)
vdw ( 4.021, -0.905, -1.238) ( 4.021, -0.905, -1.238) ( 0.00, 0.00, 0.00)
electro ( -0.002, 0.227, -0.017) ( -0.002, 0.227, -0.017) ( 0.00, 0.00, 0.00)
8 ( -0.374, -32.479, 6.496) ( -0.364, -32.472, 6.450) ( 0.39, 0.02, 0.71)
bond ( 17.320, -9.193, 0.193) ( 17.327, -9.187, 0.193) ( 0.04, 0.07, 0.00)
angle (-21.343, -31.556, 3.930) (-21.342, -31.553, 3.930) ( 0.01, 0.01, 0.00)
strbnd ( 3.117, 8.773, -0.540) ( 3.116, 8.771, -0.540) ( 0.03, 0.01, 0.00)
torsion ( 0.062, 0.254, 3.026) ( 0.062, 0.254, 3.027) ( 0.00, 0.00, 0.04)
oop ( -0.019, -0.027, -0.085) ( -0.016, -0.028, -0.132) ( 0.00, 0.00, 0.40)
vdw ( 0.599, 0.238, -0.003) ( 0.599, 0.238, -0.003) ( 0.00, 0.00, 0.00)
electro ( -0.111, -0.968, -0.025) ( -0.111, -0.968, -0.025) ( 0.00, 0.00, 0.00)
9 ( 44.803, 3.914, 2.819) ( 44.806, 3.913, 2.731) ( 0.01, 0.03, 3.12)
bond ( 27.504, 4.642, -1.536) ( 27.511, 4.648, -1.536) ( 0.02, 0.14, 0.00)
angle ( 15.991, 5.308, -0.805) ( 15.993, 5.309, -0.804) ( 0.01, 0.04, 0.01)
strbnd ( -0.547, -8.870, 0.817) ( -0.547, -8.870, 0.817) ( 0.03, 0.01, 0.00)
torsion ( 0.167, 0.437, 4.249) ( 0.167, 0.437, 4.250) ( 0.00, 0.00, 0.03)
oop ( 0.027, 0.073, 0.647) ( 0.022, 0.064, 0.558) ( 0.01, 0.07, 5.77)
vdw ( 1.899, 1.622, -0.325) ( 1.899, 1.622, -0.325) ( 0.00, 0.00, 0.00)
electro ( -0.238, 0.703, -0.227) ( -0.238, 0.703, -0.227) ( 0.00, 0.00, 0.00)
10 (-30.928, -25.769, -2.929) (-30.914, -25.703, -2.397) ( 0.04, 0.25, 18.16)
bond (-33.338, -10.219, 2.044) (-33.333, -10.213, 2.044) ( 0.02, 0.06, 0.00)
angle ( 5.728, -6.663, 4.844) ( 5.730, -6.662, 4.844) ( 0.04, 0.03, 0.01)
strbnd ( -5.454, -7.832, 0.921) ( -5.455, -7.833, 0.921) ( 0.01, 0.01, 0.00)
torsion ( -0.215, -0.970, -8.075) ( -0.215, -0.970, -8.074) ( 0.00, 0.00, 0.01)
oop ( -0.036, -0.302, -2.716) ( -0.029, -0.244, -2.185) ( 0.02, 1.75, 19.54)
vdw ( 2.593, -1.118, 0.786) ( 2.593, -1.118, 0.786) ( 0.00, 0.00, 0.00)
electro ( -0.206, 1.335, -0.734) ( -0.206, 1.335, -0.734) ( 0.00, 0.00, 0.00)
11 (-26.673, -22.301, 4.179) (-26.670, -22.313, 4.011) ( 0.01, 0.05, 4.01)
bond ( -1.917, -0.727, -0.074) ( -1.913, -0.722, -0.070) ( 0.20, 0.32, 0.03)
angle (-29.136, -26.052, 2.735) (-29.134, -26.050, 2.736) ( 0.01, 0.01, 0.05)
strbnd ( 4.010, 7.688, -1.200) ( 4.009, 7.687, -1.200) ( 0.01, 0.02, 0.04)
torsion ( 0.015, 0.059, 0.642) ( 0.015, 0.059, 0.642) ( 0.00, 0.00, 0.01)
oop ( 0.009, 0.064, 0.656) ( 0.007, 0.046, 0.483) ( 0.00, 0.11, 11.35)
vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00)
electro ( -0.008, -0.365, 0.812) ( -0.008, -0.365, 0.812) ( 0.00, 0.00, 0.00)
12 ( -2.353, 3.616, -2.204) ( -2.349, 3.623, -2.134) ( 0.16, 0.19, 3.21)
bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00)
angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00)
strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00)
torsion ( -0.026, -0.127, -1.856) ( -0.026, -0.127, -1.856) ( 0.00, 0.00, 0.02)
oop ( -0.003, -0.017, -0.242) ( -0.002, -0.012, -0.171) ( 0.00, 0.01, 1.70)
vdw ( 0.644, 0.265, -0.021) ( 0.644, 0.265, -0.021) ( 0.00, 0.00, 0.00)
electro ( 0.688, -0.147, 0.070) ( 0.688, -0.147, 0.070) ( 0.00, 0.00, 0.00)
13 ( -2.636, -4.315, -0.527) ( -2.633, -4.310, -0.502) ( 0.12, 0.11, 1.28)
bond ( -1.376, 1.267, -0.103) ( -1.374, 1.269, -0.103) ( 0.15, 0.14, 0.00)
angle ( -4.815, -5.170, 0.545) ( -4.815, -5.170, 0.545) ( 0.01, 0.01, 0.00)
strbnd ( 1.880, 0.883, -0.174) ( 1.880, 0.883, -0.174) ( 0.00, 0.00, 0.00)
torsion ( -0.019, -0.089, -0.837) ( -0.019, -0.089, -0.837) ( 0.00, 0.00, 0.03)
oop ( -0.002, -0.010, -0.098) ( -0.002, -0.008, -0.074) ( 0.00, 0.00, 0.23)
vdw ( 1.159, -0.292, -0.017) ( 1.159, -0.292, -0.017) ( 0.00, 0.00, 0.00)
electro ( 0.537, -0.904, 0.158) ( 0.537, -0.904, 0.158) ( 0.00, 0.00, 0.00)
14 ( 26.387, 19.947, 15.099) ( 26.412, 20.010, 15.009) ( 0.09, 0.32, 0.60)
bond ( 2.000, 0.807, 0.393) ( 2.004, 0.812, 0.397) ( 0.19, 0.36, 0.17)
angle ( 29.017, 24.625, 15.667) ( 29.019, 24.627, 15.669) ( 0.01, 0.01, 0.01)
strbnd ( -3.684, -7.464, -4.429) ( -3.685, -7.465, -4.430) ( 0.02, 0.01, 0.02)
torsion ( -0.089, -0.284, 0.463) ( -0.089, -0.284, 0.463) ( 0.00, 0.00, 0.01)
oop ( -0.074, -0.220, 0.362) ( -0.055, -0.162, 0.267) ( 0.14, 1.28, 3.46)
vdw ( -0.663, 2.502, 1.775) ( -0.663, 2.502, 1.775) ( 0.00, 0.00, 0.00)
electro ( -0.120, -0.020, 0.867) ( -0.120, -0.020, 0.867) ( 0.00, 0.00, 0.00)
15 ( 2.734, -4.218, -1.241) ( 2.755, -4.158, -1.336) ( 0.79, 1.41, 7.69)
bond ( 1.169, 0.545, 0.557) ( 1.172, 0.545, 0.558) ( 0.23, 0.03, 0.03)
angle ( 3.953, -5.603, -2.827) ( 3.953, -5.602, -2.827) ( 0.00, 0.01, 0.00)
strbnd ( -0.998, 1.310, 0.666) ( -0.998, 1.310, 0.666) ( 0.00, 0.00, 0.00)
torsion ( -0.049, -0.169, 0.268) ( -0.049, -0.169, 0.269) ( 0.00, 0.00, 0.01)
oop ( -0.064, -0.204, 0.334) ( -0.045, -0.145, 0.237) ( 0.12, 1.19, 3.22)
vdw ( -0.604, -0.224, -0.242) ( -0.604, -0.224, -0.242) ( 0.00, 0.00, 0.00)
electro ( -0.672, 0.127, 0.003) ( -0.672, 0.127, 0.003) ( 0.00, 0.00, 0.00)
16 ( 2.391, 3.742, 2.202) ( 2.389, 3.731, 2.224) ( 0.08, 0.30, 0.99)
bond ( 1.377, -1.119, -0.400) ( 1.379, -1.118, -0.400) ( 0.16, 0.13, 0.01)
angle ( 4.447, 4.280, 3.375) ( 4.447, 4.280, 3.375) ( 0.01, 0.01, 0.01)
strbnd ( -1.774, -0.686, -0.825) ( -1.774, -0.686, -0.825) ( 0.00, 0.00, 0.00)
torsion ( 0.054, 0.148, -0.229) ( 0.054, 0.148, -0.229) ( 0.00, 0.00, 0.01)
oop ( 0.018, 0.053, -0.087) ( 0.013, 0.040, -0.065) ( 0.01, 0.07, 0.18)
vdw ( -1.150, 0.297, -0.072) ( -1.149, 0.297, -0.072) ( 0.00, 0.00, 0.00)
electro ( -0.582, 0.770, 0.440) ( -0.582, 0.770, 0.440) ( 0.00, 0.00, 0.00)
17 ( 12.700, 29.735, 18.160) ( 12.714, 29.776, 18.099) ( 0.11, 0.14, 0.34)
bond ( -3.169, 26.110, 15.008) ( -3.169, 26.113, 15.009) ( 0.01, 0.01, 0.01)
angle ( 14.067, 0.347, 2.366) ( 14.068, 0.347, 2.366) ( 0.01, 0.00, 0.00)
strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00)
torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01)
oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81)
vdw ( -0.563, -0.467, -0.562) ( -0.563, -0.467, -0.562) ( 0.00, 0.00, 0.00)
electro ( 2.460, 0.686, 0.523) ( 2.460, 0.686, 0.523) ( 0.00, 0.00, 0.00)
18 (-16.599, -32.980, 10.375) (-16.606, -32.943, 10.559) ( 0.04, 0.11, 1.78)
bond ( 1.321, -29.709, 5.246) ( 1.321, -29.705, 5.247) ( 0.01, 0.01, 0.01)
angle (-16.050, -0.489, 1.274) (-16.050, -0.489, 1.274) ( 0.01, 0.00, 0.00)
strbnd ( 0.072, -3.233, 0.861) ( 0.072, -3.233, 0.861) ( 0.00, 0.00, 0.00)
torsion ( -0.052, 0.751, 4.265) ( -0.052, 0.751, 4.266) ( 0.00, 0.00, 0.00)
oop ( 0.009, -0.150, -0.851) ( 0.001, -0.118, -0.667) ( 0.01, 0.48, 15.66)
vdw ( 0.603, 0.572, -0.221) ( 0.603, 0.572, -0.221) ( 0.00, 0.00, 0.00)
electro ( -2.501, -0.722, -0.200) ( -2.501, -0.722, -0.200) ( 0.00, 0.00, 0.00)
19 ( -9.549, -16.055, -9.499) ( -9.547, -16.054, -9.498) ( 0.02, 0.01, 0.01)
bond ( 6.549, -6.489, -5.236) ( 6.550, -6.488, -5.235) ( 0.02, 0.02, 0.02)
angle (-15.891, -11.333, -5.837) (-15.890, -11.333, -5.837) ( 0.00, 0.00, 0.01)
strbnd ( -1.046, 0.503, 0.436) ( -1.046, 0.503, 0.436) ( 0.00, 0.00, 0.00)
torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.839, 1.264, 1.139) ( 0.839, 1.264, 1.139) ( 0.00, 0.00, 0.00)
electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
20 ( -6.872, -6.628, -8.449) ( -6.870, -6.627, -8.448) ( 0.02, 0.01, 0.02)
bond ( -7.287, 3.445, -8.054) ( -7.286, 3.445, -8.052) ( 0.02, 0.01, 0.02)
angle ( -1.156, -10.327, -3.372) ( -1.156, -10.326, -3.372) ( 0.02, 0.01, 0.01)
strbnd ( 1.415, -1.060, 1.430) ( 1.415, -1.060, 1.430) ( 0.00, 0.00, 0.00)
torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.156, 1.313, 1.547) ( 0.156, 1.313, 1.547) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
21 ( -5.154, -11.419, -3.897) ( -5.153, -11.418, -3.895) ( 0.02, 0.01, 0.04)
bond ( -5.951, -7.142, 6.246) ( -5.950, -7.141, 6.247) ( 0.02, 0.02, 0.02)
angle ( -0.744, -6.990, -8.698) ( -0.743, -6.990, -8.698) ( 0.02, 0.00, 0.01)
strbnd ( 1.377, 1.441, -1.809) ( 1.377, 1.441, -1.809) ( 0.00, 0.00, 0.00)
torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.163, 1.273, 0.365) ( 0.163, 1.273, 0.365) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
22 ( 6.707, 14.950, -4.095) ( 6.709, 14.951, -4.094) ( 0.04, 0.00, 0.03)
bond ( 10.180, 0.038, -5.182) ( 10.183, 0.038, -5.181) ( 0.02, 0.00, 0.01)
angle ( -0.643, 16.864, -1.139) ( -0.642, 16.864, -1.139) ( 0.01, 0.00, 0.03)
strbnd ( -2.565, 0.430, 1.327) ( -2.565, 0.430, 1.327) ( 0.00, 0.00, 0.00)
torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.266, -2.382, 0.899) ( -0.266, -2.382, 0.899) ( 0.00, 0.00, 0.00)
electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
23 ( 7.712, 7.044, 4.929) ( 7.712, 7.045, 4.931) ( 0.01, 0.01, 0.05)
bond ( 2.115, 4.636, 9.930) ( 2.115, 4.637, 9.932) ( 0.01, 0.01, 0.02)
angle ( 6.274, 3.725, -3.075) ( 6.274, 3.725, -3.075) ( 0.01, 0.01, 0.00)
strbnd ( -0.199, -0.342, -1.642) ( -0.199, -0.342, -1.642) ( 0.00, 0.00, 0.00)
torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.477, -0.975, -0.284) ( -0.477, -0.975, -0.284) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
24 ( 10.798, 13.827, -7.791) ( 10.799, 13.829, -7.790) ( 0.01, 0.01, 0.02)
bond ( -5.076, 7.231, -5.839) ( -5.075, 7.232, -5.838) ( 0.01, 0.02, 0.02)
angle ( 15.920, 8.574, -3.218) ( 15.920, 8.575, -3.218) ( 0.00, 0.00, 0.01)
strbnd ( 0.876, -0.556, 0.755) ( 0.876, -0.556, 0.755) ( 0.00, 0.00, 0.00)
torsion ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.922, -1.422, 0.511) ( -0.922, -1.422, 0.511) ( 0.00, 0.00, 0.00)
electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
ok 16 # gradients
ok 17 # energy
----------------------------------------------------------------------------------------
VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/buckyball.gpr
ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
----------------------------------------------------------------------------------------
1 ( 75.919, 23.900, -8.357) ( 75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04)
bond ( 43.256, 7.487, -14.578) ( 43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01)
angle ( -0.077, 0.026, -0.013) ( -0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00)
strbnd ( 27.650, 7.696, -4.671) ( 27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01)
torsion ( -0.018, 0.018, 0.030) ( -0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00)
oop ( -0.004, 0.006, 0.012) ( -0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00)
vdw ( 5.113, 8.667, 10.865) ( 5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
2 ( -0.007, 70.694, -37.613) ( 0.000, 70.701, -37.611) ( 0.00, 0.01, 0.01)
bond ( -0.003, 34.123, -31.161) ( 0.000, 34.128, -31.160) ( 0.00, 0.01, 0.00)
angle ( -0.002, 0.021, -0.051) ( 0.000, 0.022, -0.051) ( 0.00, 0.00, 0.00)
strbnd ( -0.001, 24.741, -15.277) ( -0.000, 24.742, -15.276) ( 0.00, 0.00, 0.00)
torsion ( -0.000, -0.007, -0.022) ( 0.000, -0.006, -0.021) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.005, -0.010) ( 0.000, -0.005, -0.011) ( 0.00, 0.00, 0.00)
vdw ( -0.000, 11.821, 8.908) ( 0.000, 11.821, 8.908) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
3 ( -0.007, -70.710, -37.613) ( 0.000, -70.701, -37.611) ( 0.00, 0.01, 0.01)
bond ( -0.003, -34.133, -31.161) ( 0.000, -34.128, -31.160) ( 0.00, 0.01, 0.00)
angle ( -0.002, -0.024, -0.051) ( 0.000, -0.022, -0.051) ( 0.00, 0.00, 0.00)
strbnd ( -0.001, -24.743, -15.277) ( 0.000, -24.742, -15.276) ( 0.00, 0.00, 0.00)
torsion ( -0.000, 0.006, -0.022) ( 0.000, 0.006, -0.021) ( 0.00, 0.00, 0.00)
oop ( -0.000, 0.005, -0.010) ( 0.000, 0.005, -0.011) ( 0.00, 0.00, 0.00)
vdw ( -0.000, -11.821, 8.908) ( -0.000, -11.821, 8.908) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
4 ( 75.919, -23.913, -8.357) ( 75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04)
bond ( 43.256, -7.494, -14.578) ( 43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01)
angle ( -0.077, -0.029, -0.013) ( -0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00)
strbnd ( 27.650, -7.698, -4.671) ( 27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01)
torsion ( -0.018, -0.018, 0.030) ( -0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00)
oop ( -0.004, -0.006, 0.012) ( -0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00)
vdw ( 5.113, -8.667, 10.865) ( 5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
5 (-38.554, 47.292, -52.215) (-38.549, 47.297, -52.209) ( 0.01, 0.01, 0.01)
bond (-12.136, 26.876, -35.755) (-12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01)
angle ( -0.007, 0.078, 0.012) ( -0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00)
strbnd (-12.414, 17.157, -20.001) (-12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00)
torsion ( 0.017, 0.014, -0.020) ( 0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00)
oop ( 0.005, 0.002, -0.006) ( 0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00)
vdw (-14.019, 3.164, 3.556) (-14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
6 (-38.554, -47.306, -52.215) (-38.549, -47.297, -52.209) ( 0.01, 0.02, 0.01)
bond (-12.136, -26.884, -35.755) (-12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01)
angle ( -0.007, -0.081, 0.012) ( -0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00)
strbnd (-12.414, -17.160, -20.001) (-12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00)
torsion ( 0.017, -0.014, -0.020) ( 0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00)
oop ( 0.005, -0.002, -0.006) ( 0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00)
vdw (-14.019, -3.165, 3.556) (-14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
7 (-75.934, 23.900, -8.357) (-75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04)
bond (-43.264, 7.487, -14.578) (-43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01)
angle ( 0.075, 0.026, -0.013) ( 0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00)
strbnd (-27.652, 7.696, -4.671) (-27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01)
torsion ( 0.017, 0.018, 0.030) ( 0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00)
oop ( 0.004, 0.006, 0.012) ( 0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00)
vdw ( -5.113, 8.667, 10.865) ( -5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
8 (-75.934, -23.913, -8.357) (-75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04)
bond (-43.264, -7.494, -14.578) (-43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01)
angle ( 0.075, -0.029, -0.013) ( 0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00)
strbnd (-27.652, -7.698, -4.671) (-27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01)
torsion ( 0.017, -0.018, 0.030) ( 0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00)
oop ( 0.004, -0.006, 0.012) ( 0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00)
vdw ( -5.113, -8.667, 10.865) ( -5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
9 ( 47.292, 52.205, 38.542) ( 47.297, 52.209, 38.549) ( 0.01, 0.01, 0.02)
bond ( 26.876, 35.751, 12.130) ( 26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03)
angle ( 0.078, -0.014, 0.005) ( 0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00)
strbnd ( 17.157, 20.000, 12.412) ( 17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01)
torsion ( 0.014, 0.019, -0.017) ( 0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00)
oop ( 0.002, 0.006, -0.006) ( 0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00)
vdw ( 3.164, -3.556, 14.019) ( 3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
10 ( 8.348, 75.919, 23.900) ( 8.353, 75.928, 23.905) ( 0.06, 0.01, 0.02)
bond ( 14.575, 43.256, 7.487) ( 14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04)
angle ( 0.011, -0.077, 0.026) ( 0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00)
strbnd ( 4.670, 27.650, 7.696) ( 4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01)
torsion ( -0.031, -0.018, 0.018) ( -0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00)
oop ( -0.012, -0.004, 0.006) ( -0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00)
vdw (-10.865, 5.113, 8.667) (-10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
11 ( 8.348, -75.934, 23.900) ( 8.353, -75.928, 23.905) ( 0.06, 0.01, 0.02)
bond ( 14.575, -43.264, 7.487) ( 14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04)
angle ( 0.011, 0.075, 0.026) ( 0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00)
strbnd ( 4.670, -27.652, 7.696) ( 4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01)
torsion ( -0.031, 0.017, 0.018) ( -0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00)
oop ( -0.012, 0.004, 0.006) ( -0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00)
vdw (-10.865, -5.113, 8.667) (-10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
12 ( 47.292, -52.215, 38.542) ( 47.297, -52.209, 38.549) ( 0.01, 0.01, 0.02)
bond ( 26.876, -35.755, 12.130) ( 26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03)
angle ( 0.078, 0.012, 0.005) ( 0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00)
strbnd ( 17.157, -20.001, 12.412) ( 17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01)
torsion ( 0.014, -0.020, -0.017) ( 0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00)
oop ( 0.002, -0.006, -0.006) ( 0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00)
vdw ( 3.164, 3.556, 14.019) ( 3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
13 ( 52.205, -38.554, -47.306) ( 52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02)
bond ( 35.751, -12.136, -26.884) ( 35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01)
angle ( -0.014, -0.007, -0.081) ( -0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01)
strbnd ( 20.000, -12.414, -17.160) ( 20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01)
torsion ( 0.019, 0.017, -0.014) ( 0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00)
oop ( 0.006, 0.005, -0.002) ( 0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00)
vdw ( -3.556, -14.019, -3.165) ( -3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
14 (-23.913, 8.348, -75.934) (-23.905, 8.353, -75.928) ( 0.03, 0.06, 0.01)
bond ( -7.494, 14.575, -43.264) ( -7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01)
angle ( -0.029, 0.011, 0.075) ( -0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01)
strbnd ( -7.698, 4.670, -27.652) ( -7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00)
torsion ( -0.018, -0.031, 0.017) ( -0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00)
oop ( -0.006, -0.012, 0.004) ( -0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00)
vdw ( -8.667, -10.865, -5.113) ( -8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
15 ( 52.205, -38.554, 47.292) ( 52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01)
bond ( 35.751, -12.136, 26.876) ( 35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01)
angle ( -0.014, -0.007, 0.078) ( -0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01)
strbnd ( 20.000, -12.414, 17.157) ( 20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01)
torsion ( 0.019, 0.017, 0.014) ( 0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00)
oop ( 0.006, 0.005, 0.002) ( 0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00)
vdw ( -3.556, -14.019, 3.164) ( -3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
16 (-70.710, 37.607, -0.007) (-70.701, 37.611, 0.000) ( 0.01, 0.01, 0.00)
bond (-34.133, 31.159, -0.003) (-34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00)
angle ( -0.024, 0.050, -0.002) ( -0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00)
strbnd (-24.743, 15.275, -0.001) (-24.742, 15.276, 0.000) ( 0.00, 0.00, 0.00)
torsion ( 0.006, 0.020, -0.000) ( 0.006, 0.021, 0.000) ( 0.00, 0.00, 0.00)
oop ( 0.005, 0.010, -0.000) ( 0.005, 0.011, -0.000) ( 0.00, 0.00, 0.00)
vdw (-11.821, -8.908, -0.000) (-11.821, -8.908, 0.000) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
17 ( 38.542, -47.306, -52.215) ( 38.549, -47.297, -52.209) ( 0.02, 0.02, 0.01)
bond ( 12.130, -26.884, -35.755) ( 12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01)
angle ( 0.005, -0.081, 0.012) ( 0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00)
strbnd ( 12.412, -17.160, -20.001) ( 12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00)
torsion ( -0.017, -0.014, -0.020) ( -0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00)
oop ( -0.006, -0.002, -0.006) ( -0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00)
vdw ( 14.019, -3.165, 3.556) ( 14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
18 (-47.306, 52.205, 38.542) (-47.297, 52.209, 38.549) ( 0.02, 0.01, 0.02)
bond (-26.884, 35.751, 12.130) (-26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03)
angle ( -0.081, -0.014, 0.005) ( -0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00)
strbnd (-17.160, 20.000, 12.412) (-17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01)
torsion ( -0.014, 0.019, -0.017) ( -0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00)
oop ( -0.002, 0.006, -0.006) ( -0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00)
vdw ( -3.165, -3.556, 14.019) ( -3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
19 (-23.913, 8.348, 75.919) (-23.905, 8.353, 75.928) ( 0.03, 0.06, 0.01)
bond ( -7.494, 14.575, 43.256) ( -7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01)
angle ( -0.029, 0.011, -0.077) ( -0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01)
strbnd ( -7.698, 4.670, 27.650) ( -7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00)
torsion ( -0.018, -0.031, -0.018) ( -0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00)
oop ( -0.006, -0.012, -0.004) ( -0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00)
vdw ( -8.667, -10.865, 5.113) ( -8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
20 ( 23.900, 8.348, -75.934) ( 23.905, 8.353, -75.928) ( 0.02, 0.06, 0.01)
bond ( 7.487, 14.575, -43.264) ( 7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01)
angle ( 0.026, 0.011, 0.075) ( 0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01)
strbnd ( 7.696, 4.670, -27.652) ( 7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00)
torsion ( 0.018, -0.031, 0.017) ( 0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00)
oop ( 0.006, -0.012, 0.004) ( 0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00)
vdw ( 8.667, -10.865, -5.113) ( 8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
21 ( 38.542, 47.292, -52.215) ( 38.549, 47.297, -52.209) ( 0.02, 0.01, 0.01)
bond ( 12.130, 26.876, -35.755) ( 12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01)
angle ( 0.005, 0.078, 0.012) ( 0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00)
strbnd ( 12.412, 17.157, -20.001) ( 12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00)
torsion ( -0.017, 0.014, -0.020) ( -0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00)
oop ( -0.006, 0.002, -0.006) ( -0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00)
vdw ( 14.019, 3.164, 3.556) ( 14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
22 ( 37.607, -0.007, 70.694) ( 37.611, -0.000, 70.701) ( 0.01, 0.00, 0.01)
bond ( 31.159, -0.003, 34.123) ( 31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01)
angle ( 0.050, -0.002, 0.021) ( 0.051, 0.000, 0.022) ( 0.00, 0.00, 0.00)
strbnd ( 15.275, -0.001, 24.741) ( 15.276, -0.000, 24.742) ( 0.00, 0.00, 0.00)
torsion ( 0.020, -0.000, -0.007) ( 0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00)
oop ( 0.010, -0.000, -0.005) ( 0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00)
vdw ( -8.908, -0.000, 11.821) ( -8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
23 ( 52.205, 38.542, -47.306) ( 52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02)
bond ( 35.751, 12.130, -26.884) ( 35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01)
angle ( -0.014, 0.005, -0.081) ( -0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01)
strbnd ( 20.000, 12.412, -17.160) ( 20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01)
torsion ( 0.019, -0.017, -0.014) ( 0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00)
oop ( 0.006, -0.006, -0.002) ( 0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00)
vdw ( -3.556, 14.019, -3.165) ( -3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
24 ( -8.357, -75.934, 23.900) ( -8.353, -75.928, 23.905) ( 0.04, 0.01, 0.02)
bond (-14.578, -43.264, 7.487) (-14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04)
angle ( -0.013, 0.075, 0.026) ( -0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00)
strbnd ( -4.671, -27.652, 7.696) ( -4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01)
torsion ( 0.030, 0.017, 0.018) ( 0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00)
oop ( 0.012, 0.004, 0.006) ( 0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00)
vdw ( 10.865, -5.113, 8.667) ( 10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
25 (-23.913, -8.357, -75.934) (-23.905, -8.353, -75.928) ( 0.03, 0.04, 0.01)
bond ( -7.494, -14.578, -43.264) ( -7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01)
angle ( -0.029, -0.013, 0.075) ( -0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01)
strbnd ( -7.698, -4.671, -27.652) ( -7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00)
torsion ( -0.018, 0.030, 0.017) ( -0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00)
oop ( -0.006, 0.012, 0.004) ( -0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00)
vdw ( -8.667, 10.865, -5.113) ( -8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
26 (-47.306, -52.215, 38.542) (-47.297, -52.209, 38.549) ( 0.02, 0.01, 0.02)
bond (-26.884, -35.755, 12.130) (-26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03)
angle ( -0.081, 0.012, 0.005) ( -0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00)
strbnd (-17.160, -20.001, 12.412) (-17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01)
torsion ( -0.014, -0.020, -0.017) ( -0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00)
oop ( -0.002, -0.006, -0.006) ( -0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00)
vdw ( -3.165, 3.556, 14.019) ( -3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
27 ( 52.205, 38.542, 47.292) ( 52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01)
bond ( 35.751, 12.130, 26.876) ( 35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01)
angle ( -0.014, 0.005, 0.078) ( -0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01)
strbnd ( 20.000, 12.412, 17.157) ( 20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01)
torsion ( 0.019, -0.017, 0.014) ( 0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00)
oop ( 0.006, -0.006, 0.002) ( 0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00)
vdw ( -3.556, 14.019, 3.164) ( -3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
28 (-70.710, -37.613, -0.007) (-70.701, -37.611, 0.000) ( 0.01, 0.01, 0.00)
bond (-34.133, -31.161, -0.003) (-34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00)
angle ( -0.024, -0.051, -0.002) ( -0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00)
strbnd (-24.743, -15.277, -0.001) (-24.742, -15.276, 0.000) ( 0.00, 0.00, 0.00)
torsion ( 0.006, -0.022, -0.000) ( 0.006, -0.021, -0.000) ( 0.00, 0.00, 0.00)
oop ( 0.005, -0.010, -0.000) ( 0.005, -0.011, -0.000) ( 0.00, 0.00, 0.00)
vdw (-11.821, 8.908, -0.000) (-11.821, 8.908, 0.000) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
29 ( 23.900, -8.357, -75.934) ( 23.905, -8.353, -75.928) ( 0.02, 0.04, 0.01)
bond ( 7.487, -14.578, -43.264) ( 7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01)
angle ( 0.026, -0.013, 0.075) ( 0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01)
strbnd ( 7.696, -4.671, -27.652) ( 7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00)
torsion ( 0.018, 0.030, 0.017) ( 0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00)
oop ( 0.006, 0.012, 0.004) ( 0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00)
vdw ( 8.667, 10.865, -5.113) ( 8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
30 ( 70.694, 37.607, -0.007) ( 70.701, 37.611, 0.000) ( 0.01, 0.01, 0.00)
bond ( 34.123, 31.159, -0.003) ( 34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00)
angle ( 0.021, 0.050, -0.002) ( 0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00)
strbnd ( 24.741, 15.275, -0.001) ( 24.742, 15.276, 0.000) ( 0.00, 0.00, 0.00)
torsion ( -0.007, 0.020, -0.000) ( -0.006, 0.021, 0.000) ( 0.00, 0.00, 0.00)
oop ( -0.005, 0.010, -0.000) ( -0.005, 0.011, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 11.821, -8.908, -0.000) ( 11.821, -8.908, 0.000) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
31 ( 37.607, -0.007, -70.710) ( 37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01)
bond ( 31.159, -0.003, -34.133) ( 31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01)
angle ( 0.050, -0.002, -0.024) ( 0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00)
strbnd ( 15.275, -0.001, -24.743) ( 15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00)
torsion ( 0.020, -0.000, 0.006) ( 0.021, -0.000, 0.006) ( 0.00, 0.00, 0.00)
oop ( 0.010, -0.000, 0.005) ( 0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00)
vdw ( -8.908, -0.000, -11.821) ( -8.908, 0.000, -11.821) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
32 ( -8.357, 75.919, 23.900) ( -8.353, 75.928, 23.905) ( 0.04, 0.01, 0.02)
bond (-14.578, 43.256, 7.487) (-14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04)
angle ( -0.013, -0.077, 0.026) ( -0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00)
strbnd ( -4.671, 27.650, 7.696) ( -4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01)
torsion ( 0.030, -0.018, 0.018) ( 0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00)
oop ( 0.012, -0.004, 0.006) ( 0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00)
vdw ( 10.865, 5.113, 8.667) ( 10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
33 (-23.913, -8.357, 75.919) (-23.905, -8.353, 75.928) ( 0.03, 0.04, 0.01)
bond ( -7.494, -14.578, 43.256) ( -7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01)
angle ( -0.029, -0.013, -0.077) ( -0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01)
strbnd ( -7.698, -4.671, 27.650) ( -7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00)
torsion ( -0.018, 0.030, -0.018) ( -0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00)
oop ( -0.006, 0.012, -0.004) ( -0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00)
vdw ( -8.667, 10.865, 5.113) ( -8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
34 ( 70.694, -37.613, -0.007) ( 70.701, -37.611, 0.000) ( 0.01, 0.01, 0.00)
bond ( 34.123, -31.161, -0.003) ( 34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00)
angle ( 0.021, -0.051, -0.002) ( 0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00)
strbnd ( 24.741, -15.277, -0.001) ( 24.742, -15.276, 0.000) ( 0.00, 0.00, 0.00)
torsion ( -0.007, -0.022, -0.000) ( -0.006, -0.021, 0.000) ( 0.00, 0.00, 0.00)
oop ( -0.005, -0.010, -0.000) ( -0.005, -0.011, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 11.821, 8.908, -0.000) ( 11.821, 8.908, -0.000) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
35 (-52.215, 38.542, -47.306) (-52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02)
bond (-35.755, 12.130, -26.884) (-35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01)
angle ( 0.012, 0.005, -0.081) ( 0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01)
strbnd (-20.001, 12.412, -17.160) (-20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01)
torsion ( -0.020, -0.017, -0.014) ( -0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00)
oop ( -0.006, -0.006, -0.002) ( -0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00)
vdw ( 3.556, 14.019, -3.165) ( 3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
36 (-52.215, 38.542, 47.292) (-52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01)
bond (-35.755, 12.130, 26.876) (-35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01)
angle ( 0.012, 0.005, 0.078) ( 0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01)
strbnd (-20.001, 12.412, 17.157) (-20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01)
torsion ( -0.020, -0.017, 0.014) ( -0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00)
oop ( -0.006, -0.006, 0.002) ( -0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00)
vdw ( 3.556, 14.019, 3.164) ( 3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
37 (-37.613, -0.007, 70.694) (-37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01)
bond (-31.161, -0.003, 34.123) (-31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01)
angle ( -0.051, -0.002, 0.021) ( -0.051, -0.000, 0.022) ( 0.00, 0.00, 0.00)
strbnd (-15.277, -0.001, 24.741) (-15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00)
torsion ( -0.022, -0.000, -0.007) ( -0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00)
oop ( -0.010, -0.000, -0.005) ( -0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00)
vdw ( 8.908, -0.000, 11.821) ( 8.908, -0.000, 11.821) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
38 (-52.215, -38.554, -47.306) (-52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02)
bond (-35.755, -12.136, -26.884) (-35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01)
angle ( 0.012, -0.007, -0.081) ( 0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01)
strbnd (-20.001, -12.414, -17.160) (-20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01)
torsion ( -0.020, 0.017, -0.014) ( -0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00)
oop ( -0.006, 0.005, -0.002) ( -0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00)
vdw ( 3.556, -14.019, -3.165) ( 3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
39 (-52.215, -38.554, 47.292) (-52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01)
bond (-35.755, -12.136, 26.876) (-35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01)
angle ( 0.012, -0.007, 0.078) ( 0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01)
strbnd (-20.001, -12.414, 17.157) (-20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01)
torsion ( -0.020, 0.017, 0.014) ( -0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00)
oop ( -0.006, 0.005, 0.002) ( -0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00)
vdw ( 3.556, -14.019, 3.164) ( 3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
40 ( 23.900, -8.357, 75.919) ( 23.905, -8.353, 75.928) ( 0.02, 0.04, 0.01)
bond ( 7.487, -14.578, 43.256) ( 7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01)
angle ( 0.026, -0.013, -0.077) ( 0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01)
strbnd ( 7.696, -4.671, 27.650) ( 7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00)
torsion ( 0.018, 0.030, -0.018) ( 0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00)
oop ( 0.006, 0.012, -0.004) ( 0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00)
vdw ( 8.667, 10.865, 5.113) ( 8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
41 (-54.913, -35.524, -24.139) (-54.905, -35.518, -24.134) ( 0.02, 0.02, 0.02)
bond (-26.884, -35.755, -12.136) (-26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03)
angle ( 8.310, 2.328, 1.428) ( 8.312, 2.330, 1.429) ( 0.02, 0.05, 0.09)
strbnd (-33.157, -3.794, -2.400) (-33.157, -3.793, -2.399) ( 0.00, 0.02, 0.04)
torsion ( -0.015, -1.854, 2.983) ( -0.015, -1.853, 2.983) ( 0.00, 0.03, 0.01)
oop ( -0.002, -0.006, 0.005) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00)
vdw ( -3.165, 3.556, -14.019) ( -3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
42 ( 3.504, 53.443, 17.121) ( 3.509, 53.448, 17.126) ( 0.15, 0.01, 0.02)
bond (-12.452, 26.530, 26.356) (-12.448, 26.533, 26.357) ( 0.04, 0.01, 0.01)
angle ( -9.977, -5.385, -2.072) ( -9.975, -5.383, -2.071) ( 0.02, 0.04, 0.05)
strbnd ( 29.601, 21.773, 10.437) ( 29.601, 21.772, 10.438) ( 0.00, 0.00, 0.00)
torsion ( 1.442, 1.853, -6.723) ( 1.442, 1.853, -6.722) ( 0.02, 0.02, 0.01)
oop ( 0.004, 0.006, -0.012) ( 0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00)
vdw ( -5.113, 8.667, -10.865) ( -5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
43 ( 47.292, -52.215, -38.554) ( 47.297, -52.209, -38.549) ( 0.01, 0.01, 0.01)
bond ( 26.876, -35.755, -12.136) ( 26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03)
angle ( 0.078, 0.012, -0.007) ( 0.079, 0.013, -0.006) ( 0.01, 0.00, 0.00)
strbnd ( 17.157, -20.001, -12.414) ( 17.159, -20.000, -12.413) ( 0.01, 0.00, 0.01)
torsion ( 0.014, -0.020, 0.017) ( 0.014, -0.019, 0.017) ( 0.00, 0.00, 0.00)
oop ( 0.002, -0.006, 0.005) ( 0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00)
vdw ( 3.164, 3.556, -14.019) ( 3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
44 ( 8.348, 75.919, -23.913) ( 8.353, 75.928, -23.905) ( 0.06, 0.01, 0.03)
bond ( 14.575, 43.256, -7.494) ( 14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04)
angle ( 0.011, -0.077, -0.029) ( 0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00)
strbnd ( 4.670, 27.650, -7.698) ( 4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01)
torsion ( -0.031, -0.018, -0.018) ( -0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00)
oop ( -0.012, -0.004, -0.006) ( -0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00)
vdw (-10.865, 5.113, -8.667) (-10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
45 ( -8.357, 75.919, -23.913) ( -8.353, 75.928, -23.905) ( 0.04, 0.01, 0.03)
bond (-14.578, 43.256, -7.494) (-14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04)
angle ( -0.013, -0.077, -0.029) ( -0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00)
strbnd ( -4.671, 27.650, -7.698) ( -4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01)
torsion ( 0.030, -0.018, -0.018) ( 0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00)
oop ( 0.012, -0.004, -0.006) ( 0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00)
vdw ( 10.865, 5.113, -8.667) ( 10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
46 ( 8.348, -75.934, -23.913) ( 8.353, -75.928, -23.905) ( 0.06, 0.01, 0.03)
bond ( 14.575, -43.264, -7.494) ( 14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04)
angle ( 0.011, 0.075, -0.029) ( 0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00)
strbnd ( 4.670, -27.652, -7.698) ( 4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01)
torsion ( -0.031, 0.017, -0.018) ( -0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00)
oop ( -0.012, 0.004, -0.006) ( -0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00)
vdw (-10.865, -5.113, -8.667) (-10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
47 (-38.554, -47.306, 52.205) (-38.549, -47.297, 52.209) ( 0.01, 0.02, 0.01)
bond (-12.136, -26.884, 35.751) (-12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01)
angle ( -0.007, -0.081, -0.014) ( -0.006, -0.079, -0.013) ( 0.00, 0.01, 0.00)
strbnd (-12.414, -17.160, 20.000) (-12.413, -17.159, 20.000) ( 0.01, 0.01, 0.00)
torsion ( 0.017, -0.014, 0.019) ( 0.017, -0.014, 0.019) ( 0.00, 0.00, 0.00)
oop ( 0.005, -0.002, 0.006) ( 0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00)
vdw (-14.019, -3.165, -3.556) (-14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
48 (-37.613, -0.007, -70.710) (-37.611, -0.000, -70.701) ( 0.01, 0.00, 0.01)
bond (-31.161, -0.003, -34.133) (-31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01)
angle ( -0.051, -0.002, -0.024) ( -0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00)
strbnd (-15.277, -0.001, -24.743) (-15.276, -0.000, -24.742) ( 0.00, 0.00, 0.00)
torsion ( -0.022, -0.000, 0.006) ( -0.021, 0.000, 0.006) ( 0.00, 0.00, 0.00)
oop ( -0.010, -0.000, 0.005) ( -0.011, 0.000, 0.005) ( 0.00, 0.00, 0.00)
vdw ( 8.908, -0.000, -11.821) ( 8.908, 0.000, -11.821) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
49 ( 23.900, 8.348, 75.919) ( 23.905, 8.353, 75.928) ( 0.02, 0.06, 0.01)
bond ( 7.487, 14.575, 43.256) ( 7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01)
angle ( 0.026, 0.011, -0.077) ( 0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01)
strbnd ( 7.696, 4.670, 27.650) ( 7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00)
torsion ( 0.018, -0.031, -0.018) ( 0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00)
oop ( 0.006, -0.012, -0.004) ( 0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00)
vdw ( 8.667, -10.865, 5.113) ( 8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
50 (-54.913, 35.514, -24.139) (-54.905, 35.518, -24.134) ( 0.02, 0.01, 0.02)
bond (-26.884, 35.751, -12.136) (-26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03)
angle ( 8.310, -2.331, 1.428) ( 8.312, -2.330, 1.429) ( 0.02, 0.05, 0.09)
strbnd (-33.157, 3.792, -2.400) (-33.157, 3.793, -2.399) ( 0.00, 0.02, 0.04)
torsion ( -0.015, 1.852, 2.983) ( -0.015, 1.853, 2.983) ( 0.00, 0.03, 0.01)
oop ( -0.002, 0.006, 0.005) ( -0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00)
vdw ( -3.165, -3.556, -14.019) ( -3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
51 ( -8.357, -75.934, -23.913) ( -8.353, -75.928, -23.905) ( 0.04, 0.01, 0.03)
bond (-14.578, -43.264, -7.494) (-14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04)
angle ( -0.013, 0.075, -0.029) ( -0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00)
strbnd ( -4.671, -27.652, -7.698) ( -4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01)
torsion ( 0.030, 0.017, -0.018) ( 0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00)
oop ( 0.012, 0.004, -0.006) ( 0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00)
vdw ( 10.865, -5.113, -8.667) ( 10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
52 ( 37.554, -49.775, 56.098) ( 37.561, -49.767, 56.102) ( 0.02, 0.02, 0.01)
bond ( 12.130, -26.884, 35.751) ( 12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01)
angle ( 1.671, 3.010, 0.624) ( 1.672, 3.012, 0.625) ( 0.08, 0.05, 0.07)
strbnd ( 11.182, -22.719, 19.528) ( 11.183, -22.718, 19.529) ( 0.01, 0.00, 0.00)
torsion ( -1.441, -0.016, 3.746) ( -1.441, -0.015, 3.746) ( 0.03, 0.00, 0.02)
oop ( -0.006, -0.002, 0.006) ( -0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00)
vdw ( 14.019, -3.165, -3.556) ( 14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
53 ( 57.517, 33.960, 18.680) ( 57.526, 33.965, 18.684) ( 0.02, 0.02, 0.02)
bond ( 43.256, 7.487, 14.575) ( 43.260, 7.491, 14.577) ( 0.01, 0.04, 0.01)
angle ( -5.272, -6.052, -3.749) ( -5.270, -6.051, -3.748) ( 0.03, 0.03, 0.03)
strbnd ( 14.441, 25.672, 15.790) ( 14.443, 25.673, 15.791) ( 0.01, 0.00, 0.00)
torsion ( -0.018, -1.820, 2.940) ( -0.018, -1.820, 2.940) ( 0.00, 0.02, 0.02)
oop ( -0.004, 0.006, -0.012) ( -0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00)
vdw ( 5.113, 8.667, -10.865) ( 5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
54 (-52.445, 20.194, 0.196) (-52.439, 20.201, 0.199) ( 0.01, 0.03, 0.06)
bond (-30.817, 15.080, 19.379) (-30.813, 15.086, 19.380) ( 0.01, 0.03, 0.00)
angle ( 5.186, 6.102, 3.821) ( 5.188, 6.103, 3.822) ( 0.04, 0.03, 0.02)
strbnd (-26.815, -14.634, -11.154) (-26.815, -14.635, -11.154) ( 0.00, 0.00, 0.00)
torsion ( 0.000, 1.831, -2.952) ( 0.001, 1.831, -2.951) ( 0.00, 0.01, 0.02)
oop ( -0.000, -0.005, 0.010) ( 0.000, -0.005, 0.011) ( 0.00, 0.00, 0.00)
vdw ( -0.000, 11.821, -8.908) ( 0.000, 11.821, -8.908) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
55 ( 37.554, 49.762, 56.098) ( 37.561, 49.767, 56.102) ( 0.02, 0.01, 0.01)
bond ( 12.130, 26.876, 35.751) ( 12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01)
angle ( 1.671, -3.013, 0.624) ( 1.672, -3.012, 0.625) ( 0.08, 0.05, 0.07)
strbnd ( 11.182, 22.717, 19.528) ( 11.183, 22.718, 19.529) ( 0.01, 0.00, 0.00)
torsion ( -1.441, 0.015, 3.746) ( -1.441, 0.015, 3.746) ( 0.03, 0.00, 0.02)
oop ( -0.006, 0.002, 0.006) ( -0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00)
vdw ( 14.019, 3.164, -3.556) ( 14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
56 (-38.554, 47.292, 52.205) (-38.549, 47.297, 52.209) ( 0.01, 0.01, 0.01)
bond (-12.136, 26.876, 35.751) (-12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01)
angle ( -0.007, 0.078, -0.014) ( -0.006, 0.079, -0.013) ( 0.00, 0.01, 0.00)
strbnd (-12.414, 17.157, 20.000) (-12.413, 17.159, 20.000) ( 0.01, 0.01, 0.00)
torsion ( 0.017, 0.014, 0.019) ( 0.017, 0.014, 0.019) ( 0.00, 0.00, 0.00)
oop ( 0.005, 0.002, 0.006) ( 0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00)
vdw (-14.019, 3.164, -3.556) (-14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
57 ( 47.292, 52.205, -38.554) ( 47.297, 52.209, -38.549) ( 0.01, 0.01, 0.01)
bond ( 26.876, 35.751, -12.136) ( 26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03)
angle ( 0.078, -0.014, -0.007) ( 0.079, -0.013, -0.006) ( 0.01, 0.00, 0.00)
strbnd ( 17.157, 20.000, -12.414) ( 17.159, 20.000, -12.413) ( 0.01, 0.00, 0.01)
torsion ( 0.014, 0.019, 0.017) ( 0.014, 0.019, 0.017) ( 0.00, 0.00, 0.00)
oop ( 0.002, 0.006, 0.005) ( 0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00)
vdw ( 3.164, -3.556, -14.019) ( 3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
58 ( 3.504, -53.454, 17.121) ( 3.509, -53.448, 17.126) ( 0.15, 0.01, 0.02)
bond (-12.452, -26.537, 26.356) (-12.448, -26.533, 26.357) ( 0.04, 0.01, 0.01)
angle ( -9.977, 5.381, -2.072) ( -9.975, 5.383, -2.071) ( 0.02, 0.04, 0.05)
strbnd ( 29.601, -21.772, 10.437) ( 29.601, -21.772, 10.438) ( 0.00, 0.00, 0.00)
torsion ( 1.442, -1.853, -6.723) ( 1.442, -1.853, -6.722) ( 0.02, 0.02, 0.01)
oop ( 0.004, -0.006, -0.012) ( 0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00)
vdw ( -5.113, -8.667, -10.865) ( -5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
59 ( 57.517, -33.972, 18.680) ( 57.526, -33.965, 18.684) ( 0.02, 0.02, 0.02)
bond ( 43.256, -7.494, 14.575) ( 43.260, -7.491, 14.577) ( 0.01, 0.04, 0.01)
angle ( -5.272, 6.049, -3.749) ( -5.270, 6.051, -3.748) ( 0.03, 0.03, 0.03)
strbnd ( 14.441, -25.674, 15.790) ( 14.443, -25.673, 15.791) ( 0.01, 0.00, 0.00)
torsion ( -0.018, 1.819, 2.940) ( -0.018, 1.820, 2.940) ( 0.00, 0.02, 0.02)
oop ( -0.004, -0.006, -0.012) ( -0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00)
vdw ( 5.113, -8.667, -10.865) ( 5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
60 (-52.445, -20.208, 0.196) (-52.439, -20.201, 0.199) ( 0.01, 0.04, 0.06)
bond (-30.817, -15.091, 19.379) (-30.813, -15.086, 19.380) ( 0.01, 0.03, 0.00)
angle ( 5.186, -6.105, 3.821) ( 5.188, -6.103, 3.822) ( 0.04, 0.03, 0.02)
strbnd (-26.815, 14.635, -11.154) (-26.815, 14.635, -11.154) ( 0.00, 0.00, 0.00)
torsion ( 0.000, -1.831, -2.952) ( 0.001, -1.831, -2.951) ( 0.00, 0.01, 0.02)
oop ( -0.000, 0.005, 0.010) ( 0.000, 0.005, 0.011) ( 0.00, 0.00, 0.00)
vdw ( -0.000, -11.821, -8.908) ( -0.000, -11.821, -8.908) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
ok 18 # gradients
ok 19 # energy
----------------------------------------------------------------------------------------
VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/caffeine.gpr
ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
----------------------------------------------------------------------------------------
1 ( 47.614, 10.906, 0.039) ( 47.621, 10.915, 0.093) ( 0.02, 0.08, 0.21)
bond ( 30.636, -6.297, 0.167) ( 30.642, -6.289, 0.167) ( 0.02, 0.13, 0.00)
angle ( 32.862, 34.136, 0.480) ( 32.865, 34.139, 0.480) ( 0.01, 0.01, 0.00)
strbnd (-13.324, -8.673, -0.104) (-13.325, -8.674, -0.104) ( 0.01, 0.01, 0.00)
torsion ( 0.006, 0.007, -0.513) ( 0.006, 0.007, -0.512) ( 0.00, 0.00, 0.06)
oop ( 0.002, 0.002, -0.095) ( 0.001, 0.002, -0.042) ( 0.00, 0.00, 0.50)
vdw ( -4.980, -11.257, 0.121) ( -4.980, -11.256, 0.121) ( 0.00, 0.00, 0.00)
electro ( 2.412, 2.988, -0.017) ( 2.412, 2.988, -0.017) ( 0.00, 0.00, 0.00)
2 (-60.261, -26.975, -1.911) (-60.251, -26.967, -1.824) ( 0.02, 0.03, 4.56)
bond (-30.553, -9.880, 0.169) (-30.547, -9.873, 0.169) ( 0.02, 0.07, 0.00)
angle (-46.521, -10.271, 0.396) (-46.518, -10.269, 0.396) ( 0.01, 0.02, 0.00)
strbnd ( 17.496, -2.306, -0.133) ( 17.495, -2.306, -0.133) ( 0.00, 0.03, 0.00)
torsion ( -0.025, 0.014, -1.717) ( -0.025, 0.014, -1.715) ( 0.00, 0.00, 0.08)
oop ( -0.003, 0.003, -0.342) ( -0.002, 0.003, -0.256) ( 0.00, 0.00, 2.94)
vdw ( 1.588, -12.705, -0.305) ( 1.588, -12.704, -0.305) ( 0.01, 0.00, 0.00)
electro ( -2.243, 8.169, 0.021) ( -2.243, 8.169, 0.021) ( 0.00, 0.00, 0.00)
3 ( 23.923, -14.162, 0.682) ( 23.930, -14.154, 0.630) ( 0.03, 0.06, 3.56)
bond ( 39.764, 9.492, -0.196) ( 39.769, 9.499, -0.196) ( 0.01, 0.07, 0.00)
angle ( -9.543, -33.981, 0.308) ( -9.540, -33.979, 0.308) ( 0.03, 0.01, 0.01)
strbnd ( -7.639, 9.515, -0.055) ( -7.639, 9.513, -0.055) ( 0.00, 0.01, 0.00)
torsion ( 0.006, 0.806, 0.449) ( 0.006, 0.806, 0.450) ( 0.00, 0.00, 0.05)
oop ( 0.002, -0.000, 0.198) ( 0.001, -0.000, 0.145) ( 0.00, 0.00, 1.06)
vdw ( 9.366, 0.886, 0.003) ( 9.367, 0.886, 0.003) ( 0.00, 0.00, 0.00)
electro ( -8.034, -0.879, -0.025) ( -8.034, -0.879, -0.025) ( 0.00, 0.00, 0.00)
4 ( 0.151, -4.788, -0.160) ( 0.160, -4.776, -0.094) ( 0.15, 0.26, 1.05)
bond (-10.729, -14.628, 0.267) (-10.721, -14.617, 0.267) ( 0.08, 0.07, 0.01)
angle ( 32.474, 51.618, -0.713) ( 32.476, 51.622, -0.713) ( 0.01, 0.01, 0.01)
strbnd (-21.280, -41.834, 0.455) (-21.281, -41.837, 0.455) ( 0.01, 0.01, 0.00)
torsion ( 0.002, 0.006, 0.844) ( 0.002, 0.006, 0.845) ( 0.00, 0.00, 0.09)
oop ( -0.003, -0.003, -0.380) ( -0.002, -0.003, -0.316) ( 0.00, 0.00, 2.45)
vdw ( 7.224, 10.517, -0.632) ( 7.224, 10.517, -0.632) ( 0.00, 0.00, 0.00)
electro ( -7.539, -10.463, -0.002) ( -7.539, -10.463, -0.002) ( 0.00, 0.00, 0.00)
5 ( 32.855, 54.085, -1.761) ( 32.859, 54.093, -1.789) ( 0.01, 0.01, 1.56)
bond ( 14.954, 25.801, -0.346) ( 14.956, 25.809, -0.346) ( 0.02, 0.03, 0.00)
angle ( -0.954, 0.553, 0.090) ( -0.953, 0.554, 0.090) ( 0.07, 0.01, 0.00)
strbnd ( 15.993, 27.797, -0.361) ( 15.993, 27.797, -0.362) ( 0.00, 0.00, 0.00)
torsion ( 0.001, 0.000, 0.055) ( 0.001, 0.000, 0.055) ( 0.00, 0.00, 0.00)
oop ( 0.001, 0.002, 0.182) ( 0.001, 0.001, 0.155) ( 0.00, 0.00, 0.50)
vdw ( 7.016, 4.718, -1.422) ( 7.016, 4.718, -1.422) ( 0.00, 0.00, 0.00)
electro ( -4.154, -4.786, 0.041) ( -4.154, -4.786, 0.041) ( 0.00, 0.00, 0.00)
6 ( -0.214, 8.915, -1.332) ( -0.206, 8.924, -1.372) ( 0.18, 0.09, 3.00)
bond (-14.177, 30.083, -0.172) (-14.170, 30.088, -0.172) ( 0.05, 0.02, 0.00)
angle ( 8.442, -39.763, 0.869) ( 8.444, -39.760, 0.869) ( 0.03, 0.01, 0.03)
strbnd ( 11.495, 9.907, -0.096) ( 11.495, 9.907, -0.096) ( 0.00, 0.00, 0.00)
torsion ( -0.474, -0.285, -2.183) ( -0.474, -0.285, -2.182) ( 0.00, 0.00, 0.04)
oop ( -0.000, 0.000, 0.253) ( 0.000, 0.000, 0.212) ( 0.00, 0.00, 1.05)
vdw ( -6.893, 11.755, 0.015) ( -6.893, 11.755, 0.015) ( 0.00, 0.00, 0.00)
electro ( 1.393, -2.782, -0.018) ( 1.393, -2.782, -0.018) ( 0.00, 0.00, 0.00)
7 ( -6.401, -0.928, -0.439) ( -6.387, -0.919, -0.348) ( 0.22, 0.80, 4.02)
bond ( 14.169, 8.086, 0.243) ( 14.182, 8.092, 0.243) ( 0.09, 0.08, 0.01)
angle (-42.998, -14.458, -0.436) (-42.996, -14.456, -0.436) ( 0.01, 0.02, 0.01)
strbnd ( 11.153, 0.471, 0.082) ( 11.151, 0.470, 0.082) ( 0.01, 0.04, 0.00)
torsion ( -0.007, -0.000, 0.644) ( -0.007, -0.000, 0.645) ( 0.00, 0.00, 0.05)
oop ( 0.002, -0.000, -0.666) ( 0.002, 0.000, -0.576) ( 0.00, 0.00, 6.05)
vdw ( -7.050, -0.891, -0.311) ( -7.050, -0.891, -0.311) ( 0.00, 0.01, 0.00)
electro ( 18.330, 5.865, 0.006) ( 18.330, 5.865, 0.006) ( 0.00, 0.00, 0.00)
8 (-50.729, -2.197, -0.504) (-50.718, -2.195, -0.571) ( 0.02, 0.05, 3.40)
bond (-33.079, 0.439, -0.219) (-33.068, 0.439, -0.220) ( 0.03, 0.01, 0.00)
angle ( 0.010, 0.811, 0.102) ( 0.010, 0.812, 0.102) ( 0.00, 0.09, 0.00)
strbnd (-14.392, -0.434, -0.079) (-14.392, -0.434, -0.079) ( 0.00, 0.00, 0.00)
torsion ( 0.001, -0.000, -0.092) ( 0.001, -0.000, -0.092) ( 0.00, 0.00, 0.00)
oop ( -0.002, -0.000, 0.361) ( -0.002, -0.000, 0.293) ( 0.00, 0.00, 2.44)
vdw ( -5.725, -2.617, -0.509) ( -5.725, -2.617, -0.509) ( 0.00, 0.01, 0.00)
electro ( 2.458, -0.395, -0.067) ( 2.458, -0.395, -0.067) ( 0.00, 0.00, 0.00)
9 (-32.034, -12.171, -0.517) (-32.026, -12.162, -0.554) ( 0.03, 0.07, 1.89)
bond (-31.682, -14.421, -0.455) (-31.675, -14.415, -0.455) ( 0.02, 0.04, 0.00)
angle ( 5.174, 7.290, 0.065) ( 5.177, 7.293, 0.066) ( 0.05, 0.03, 0.00)
strbnd ( -6.582, -2.350, -0.240) ( -6.583, -2.351, -0.240) ( 0.02, 0.05, 0.00)
torsion ( 0.000, 0.005, -0.080) ( 0.000, 0.005, -0.079) ( 0.00, 0.00, 0.01)
oop ( -0.001, -0.003, 0.207) ( -0.000, -0.002, 0.169) ( 0.00, 0.00, 0.78)
vdw ( 1.438, -3.381, -0.019) ( 1.438, -3.381, -0.019) ( 0.00, 0.00, 0.00)
electro ( -0.381, 0.689, 0.005) ( -0.381, 0.689, 0.005) ( 0.00, 0.00, 0.00)
10 (-11.709, -23.421, -0.019) (-11.704, -23.415, -0.082) ( 0.04, 0.03, 0.12)
bond (-32.483, -35.767, -0.526) (-32.480, -35.763, -0.526) ( 0.01, 0.01, 0.01)
angle ( 26.625, 6.434, -0.197) ( 26.627, 6.434, -0.197) ( 0.01, 0.01, 0.00)
strbnd ( -1.629, 3.816, 0.065) ( -1.629, 3.816, 0.065) ( 0.01, 0.01, 0.00)
torsion ( 0.008, -0.005, 0.486) ( 0.008, -0.005, 0.486) ( 0.00, 0.00, 0.02)
oop ( 0.002, -0.005, 0.355) ( 0.001, -0.005, 0.291) ( 0.00, 0.00, 2.26)
vdw ( -3.198, -3.532, -0.228) ( -3.198, -3.531, -0.228) ( 0.00, 0.00, 0.00)
electro ( -1.035, 5.639, 0.027) ( -1.035, 5.639, 0.027) ( 0.00, 0.00, 0.00)
11 ( 35.827, 8.607, -0.338) ( 35.834, 8.614, -0.245) ( 0.02, 0.08, 3.13)
bond ( 44.495, 11.383, 0.093) ( 44.502, 11.390, 0.093) ( 0.01, 0.06, 0.00)
angle ( -0.477, -4.825, -0.116) ( -0.475, -4.823, -0.116) ( 0.09, 0.05, 0.00)
strbnd (-12.211, 2.309, 0.059) (-12.213, 2.308, 0.059) ( 0.02, 0.02, 0.00)
torsion ( -0.001, -0.001, 0.053) ( -0.001, -0.001, 0.054) ( 0.00, 0.00, 0.00)
oop ( -0.000, 0.010, -0.488) ( -0.000, 0.008, -0.397) ( 0.00, 0.00, 4.49)
vdw ( 4.096, -0.193, 0.062) ( 4.096, -0.193, 0.062) ( 0.00, 0.00, 0.00)
electro ( -0.073, -0.076, -0.001) ( -0.073, -0.076, -0.001) ( 0.00, 0.00, 0.00)
12 ( 16.696, 4.159, 1.198) ( 16.701, 4.165, 1.188) ( 0.03, 0.16, 0.77)
bond ( 20.776, 7.319, 0.909) ( 20.781, 7.324, 0.914) ( 0.02, 0.06, 0.43)
angle (-13.754, -4.812, -0.102) (-13.752, -4.809, -0.101) ( 0.01, 0.04, 0.02)
strbnd ( 12.427, 3.908, 0.157) ( 12.424, 3.908, 0.156) ( 0.02, 0.02, 0.01)
torsion ( -0.002, -0.005, 0.222) ( -0.002, -0.005, 0.222) ( 0.00, 0.00, 0.00)
oop ( -0.001, -0.001, 0.057) ( -0.000, -0.001, 0.042) ( 0.00, 0.00, 0.09)
vdw ( -1.953, -4.180, -0.065) ( -1.953, -4.180, -0.065) ( 0.00, 0.00, 0.00)
electro ( -0.796, 1.928, 0.020) ( -0.796, 1.928, 0.020) ( 0.00, 0.00, 0.00)
13 (-13.749, -4.822, 1.563) (-13.744, -4.816, 1.558) ( 0.03, 0.14, 0.30)
bond (-22.923, -0.335, 0.145) (-22.919, -0.330, 0.150) ( 0.02, 0.16, 0.07)
angle ( 7.410, 2.850, -0.382) ( 7.411, 2.852, -0.380) ( 0.03, 0.07, 0.06)
strbnd ( 0.558, -0.831, -0.003) ( 0.557, -0.831, -0.003) ( 0.07, 0.03, 0.00)
torsion ( 0.058, -4.145, 1.734) ( 0.058, -4.145, 1.735) ( 0.00, 0.00, 0.01)
oop ( 0.001, 0.000, 0.059) ( 0.001, 0.000, 0.049) ( 0.00, 0.00, 0.06)
vdw ( 6.098, -3.967, 0.005) ( 6.098, -3.967, 0.005) ( 0.00, 0.00, 0.00)
electro ( -4.950, 1.606, 0.003) ( -4.950, 1.606, 0.003) ( 0.00, 0.00, 0.00)
14 ( 9.601, -11.203, 4.735) ( 9.607, -11.198, 4.730) ( 0.06, 0.04, 0.10)
bond ( 11.197, -20.692, -0.065) ( 11.201, -20.688, -0.061) ( 0.04, 0.02, 0.03)
angle ( -3.458, 7.005, -0.620) ( -3.456, 7.007, -0.619) ( 0.06, 0.03, 0.09)
strbnd ( 0.022, 0.227, 0.010) ( 0.021, 0.226, 0.009) ( 0.00, 0.02, 0.00)
torsion ( 2.428, 1.397, 5.331) ( 2.428, 1.397, 5.331) ( 0.00, 0.00, 0.00)
oop ( -0.000, 0.001, 0.069) ( -0.000, 0.001, 0.058) ( 0.00, 0.00, 0.07)
vdw ( -4.679, 7.355, -0.008) ( -4.679, 7.355, -0.008) ( 0.00, 0.00, 0.00)
electro ( 4.091, -6.495, 0.019) ( 4.091, -6.495, 0.019) ( 0.00, 0.00, 0.00)
15 ( -0.465, 5.538, 0.483) ( -0.465, 5.543, 0.432) ( 0.04, 0.09, 2.45)
bond ( -0.036, 7.926, 0.175) ( -0.036, 7.930, 0.175) ( 0.00, 0.05, 0.00)
angle ( -5.802, -0.026, -0.014) ( -5.802, -0.026, -0.014) ( 0.01, 0.00, 0.00)
strbnd ( 3.604, -0.129, -0.013) ( 3.604, -0.129, -0.013) ( 0.00, 0.00, 0.00)
torsion ( 0.001, -0.003, 0.136) ( 0.001, -0.003, 0.136) ( 0.00, 0.00, 0.00)
oop ( 0.000, -0.005, 0.223) ( 0.000, -0.004, 0.172) ( 0.00, 0.00, 1.13)
vdw ( 1.248, -1.217, -0.011) ( 1.248, -1.217, -0.011) ( 0.00, 0.00, 0.00)
electro ( 0.520, -1.008, -0.012) ( 0.520, -1.008, -0.012) ( 0.00, 0.00, 0.00)
16 ( 3.795, -2.075, -0.170) ( 3.796, -2.072, -0.169) ( 0.02, 0.17, 0.01)
bond ( -0.033, -1.994, -0.084) ( -0.033, -1.991, -0.084) ( 0.00, 0.17, 0.00)
angle ( 5.569, -0.090, -0.056) ( 5.570, -0.090, -0.056) ( 0.01, 0.00, 0.00)
strbnd ( 2.049, 1.116, 0.067) ( 2.049, 1.116, 0.067) ( 0.00, 0.00, 0.00)
torsion ( 0.000, 0.000, -0.009) ( 0.000, 0.000, -0.009) ( 0.00, 0.00, 0.00)
oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -3.791, -1.108, -0.087) ( -3.791, -1.108, -0.087) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
17 ( 3.734, 1.697, 3.317) ( 3.735, 1.697, 3.320) ( 0.03, 0.05, 0.08)
bond ( -0.653, 0.424, 1.150) ( -0.653, 0.424, 1.152) ( 0.05, 0.01, 0.21)
angle ( 4.116, 2.173, 1.530) ( 4.116, 2.174, 1.530) ( 0.01, 0.02, 0.01)
strbnd ( 2.185, 0.599, -0.219) ( 2.185, 0.599, -0.219) ( 0.00, 0.00, 0.00)
torsion ( 0.003, -0.008, 0.004) ( 0.003, -0.008, 0.004) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.916, -1.492, 0.852) ( -1.916, -1.492, 0.852) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
18 ( 3.357, 1.877, -3.735) ( 3.358, 1.877, -3.733) ( 0.04, 0.05, 0.07)
bond ( -0.951, 0.766, -1.640) ( -0.950, 0.766, -1.638) ( 0.07, 0.04, 0.14)
angle ( 4.217, 2.283, -1.378) ( 4.217, 2.284, -1.377) ( 0.01, 0.02, 0.01)
strbnd ( 2.195, 0.574, 0.319) ( 2.195, 0.574, 0.319) ( 0.00, 0.00, 0.00)
torsion ( -0.003, 0.007, 0.005) ( -0.003, 0.007, 0.005) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -2.102, -1.754, -1.042) ( -2.101, -1.754, -1.042) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
19 ( -0.949, 1.850, -2.966) ( -0.948, 1.851, -2.963) ( 0.08, 0.03, 0.10)
bond ( 0.687, 0.547, -1.969) ( 0.688, 0.547, -1.967) ( 0.02, 0.01, 0.15)
angle ( -2.117, 0.190, -0.687) ( -2.116, 0.190, -0.687) ( 0.02, 0.01, 0.01)
strbnd ( -1.351, -0.031, 0.069) ( -1.351, -0.031, 0.069) ( 0.00, 0.00, 0.00)
torsion ( -0.009, 1.445, 0.399) ( -0.009, 1.445, 0.399) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 1.840, -0.300, -0.777) ( 1.840, -0.300, -0.777) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
20 ( 3.215, -1.417, 1.360) ( 3.216, -1.414, 1.361) ( 0.03, 0.21, 0.04)
bond ( 0.757, -1.956, 0.504) ( 0.757, -1.953, 0.504) ( 0.03, 0.15, 0.01)
angle ( -2.944, -1.085, 0.217) ( -2.943, -1.085, 0.218) ( 0.02, 0.01, 0.01)
strbnd ( -1.362, 0.055, -0.006) ( -1.362, 0.055, -0.006) ( 0.00, 0.00, 0.00)
torsion ( -0.000, -0.012, -0.046) ( -0.000, -0.012, -0.046) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 6.765, 1.580, 0.691) ( 6.765, 1.580, 0.691) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
21 ( 1.306, 2.523, 1.573) ( 1.307, 2.525, 1.575) ( 0.07, 0.07, 0.12)
bond ( 0.773, 1.536, 1.536) ( 0.773, 1.538, 1.538) ( 0.03, 0.10, 0.10)
angle ( -2.380, 0.642, 0.554) ( -2.380, 0.642, 0.554) ( 0.02, 0.02, 0.01)
strbnd ( -1.349, -0.045, -0.017) ( -1.349, -0.045, -0.017) ( 0.00, 0.00, 0.00)
torsion ( -0.038, 1.895, -1.876) ( -0.038, 1.895, -1.876) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 4.301, -1.506, 1.375) ( 4.301, -1.506, 1.375) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
22 ( -3.084, 0.782, 1.224) ( -3.081, 0.783, 1.225) ( 0.08, 0.05, 0.13)
bond ( -1.870, -0.110, 1.417) ( -1.868, -0.110, 1.418) ( 0.12, 0.00, 0.09)
angle ( 0.520, -2.593, 0.484) ( 0.520, -2.593, 0.484) ( 0.01, 0.02, 0.01)
strbnd ( 0.654, -1.205, 0.011) ( 0.654, -1.205, 0.011) ( 0.00, 0.00, 0.00)
torsion ( -1.641, -0.927, -2.234) ( -1.641, -0.927, -2.234) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.746, 5.617, 1.547) ( -0.746, 5.617, 1.547) ( 0.00, 0.00, 0.00)
electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
23 ( -2.117, 4.656, 0.658) ( -2.116, 4.658, 0.658) ( 0.09, 0.05, 0.05)
bond ( 1.483, 1.776, 0.765) ( 1.485, 1.778, 0.766) ( 0.09, 0.10, 0.03)
angle ( 2.624, -2.307, 0.268) ( 2.625, -2.307, 0.268) ( 0.01, 0.01, 0.01)
strbnd ( 0.634, -1.241, -0.006) ( 0.634, -1.242, -0.006) ( 0.00, 0.00, 0.00)
torsion ( 0.579, 0.295, -1.806) ( 0.579, 0.295, -1.806) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -7.437, 6.134, 1.436) ( -7.437, 6.134, 1.436) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
24 ( -0.478, -1.559, -3.030) ( -0.478, -1.559, -3.027) ( 0.03, 0.04, 0.10)
bond ( -0.615, 0.404, -1.895) ( -0.615, 0.404, -1.892) ( 0.02, 0.01, 0.16)
angle ( 0.873, -1.806, -0.669) ( 0.873, -1.806, -0.669) ( 0.04, 0.03, 0.01)
strbnd ( 0.665, -1.206, 0.041) ( 0.665, -1.206, 0.041) ( 0.00, 0.00, 0.00)
torsion ( -0.889, -0.485, 0.185) ( -0.890, -0.485, 0.185) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.512, 1.534, -0.692) ( -0.512, 1.534, -0.692) ( 0.00, 0.00, 0.00)
electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
ok 20 # gradients
ok 21 # energy
----------------------------------------------------------------------------------------
VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/cholesterol.gpr
ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
----------------------------------------------------------------------------------------
1 ( 0.967, 0.259, -0.197) ( 0.972, 0.264, -0.191) ( 0.49, 0.14, 0.12)
bond ( 0.905, 2.623, 8.120) ( 0.909, 2.627, 8.124) ( 0.37, 0.15, 0.05)
angle ( 7.385, 0.772, -9.892) ( 7.388, 0.774, -9.889) ( 0.03, 0.16, 0.02)
strbnd ( 0.181, 1.490, -0.840) ( 0.180, 1.489, -0.841) ( 0.02, 0.06, 0.05)
torsion ( -3.658, -1.057, 2.616) ( -3.658, -1.057, 2.616) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -3.221, -3.068, -0.045) ( -3.221, -3.068, -0.045) ( 0.00, 0.00, 0.00)
electro ( -0.625, -0.501, -0.156) ( -0.625, -0.501, -0.156) ( 0.00, 0.00, 0.00)
2 ( 0.736, 0.034, 0.004) ( 0.742, 0.039, 0.010) ( 0.41, 0.02, 0.00)
bond ( 11.123, -1.351, -2.048) ( 11.127, -1.347, -2.044) ( 0.04, 0.29, 0.21)
angle ( -8.045, 1.278, 9.737) ( -8.043, 1.280, 9.739) ( 0.03, 0.16, 0.02)
strbnd ( 0.965, -2.280, 1.631) ( 0.965, -2.281, 1.630) ( 0.07, 0.04, 0.02)
torsion ( 4.294, 0.736, -3.479) ( 4.294, 0.736, -3.478) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -7.601, 1.652, -5.836) ( -7.601, 1.652, -5.836) ( 0.00, 0.00, 0.00)
electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
3 ( 0.562, 0.076, -0.092) ( 0.566, 0.081, -0.087) ( 0.27, 0.04, 0.05)
bond ( 6.097, -9.677, 17.390) ( 6.101, -9.673, 17.394) ( 0.06, 0.04, 0.02)
angle ( -1.378, 4.252, -13.110) ( -1.376, 4.254, -13.108) ( 0.15, 0.05, 0.02)
strbnd ( 0.257, 0.181, -0.552) ( 0.256, 0.180, -0.552) ( 0.03, 0.01, 0.03)
torsion ( -0.355, 2.764, 0.802) ( -0.355, 2.764, 0.802) ( 0.00, 0.00, 0.01)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -4.059, 2.557, -4.623) ( -4.059, 2.557, -4.623) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
4 ( 1.701, 0.453, 0.308) ( 1.706, 0.472, 0.382) ( 0.30, 0.89, 2.27)
bond ( 8.642, 10.885, -8.146) ( 8.646, 10.889, -8.142) ( 0.04, 0.04, 0.05)
angle ( -7.598, -8.113, 12.883) ( -7.596, -8.111, 12.884) ( 0.03, 0.02, 0.01)
strbnd ( -1.384, 1.903, -1.050) ( -1.385, 1.903, -1.050) ( 0.08, 0.03, 0.05)
torsion ( 3.685, 2.177, -4.847) ( 3.685, 2.177, -4.846) ( 0.00, 0.00, 0.00)
oop ( -0.002, -0.088, -0.446) ( -0.002, -0.075, -0.377) ( 0.00, 0.12, 3.03)
vdw ( -1.895, -6.707, 1.430) ( -1.894, -6.706, 1.430) ( 0.00, 0.00, 0.00)
electro ( 0.253, 0.395, 0.484) ( 0.253, 0.395, 0.484) ( 0.00, 0.00, 0.00)
5 ( -7.881, 4.561, -0.394) ( -7.870, 4.527, -0.600) ( 0.14, 0.76, 8.12)
bond (-12.705, 14.137, -1.636) (-12.697, 14.141, -1.636) ( 0.06, 0.03, 0.02)
angle ( 1.253, 3.126, -9.477) ( 1.254, 3.128, -9.476) ( 0.12, 0.05, 0.01)
strbnd ( 1.419, -3.117, 0.027) ( 1.419, -3.117, 0.027) ( 0.04, 0.02, 0.00)
torsion ( -0.255, 1.581, 7.797) ( -0.255, 1.581, 7.798) ( 0.00, 0.00, 0.01)
oop ( -0.011, 0.244, 1.272) ( -0.008, 0.203, 1.063) ( 0.00, 0.98, 16.38)
vdw ( 0.999, -11.742, 1.783) ( 0.999, -11.742, 1.783) ( 0.02, 0.00, 0.00)
electro ( 1.419, 0.332, -0.159) ( 1.419, 0.332, -0.159) ( 0.00, 0.00, 0.00)
6 ( 8.807, -4.640, 1.194) ( 8.816, -4.626, 1.216) ( 0.11, 0.29, 1.77)
bond ( 3.884, 4.853, -0.204) ( 3.892, 4.858, -0.204) ( 0.19, 0.11, 0.01)
angle ( 1.621, -0.921, 2.154) ( 1.622, -0.919, 2.155) ( 0.08, 0.16, 0.02)
strbnd ( -1.690, 1.656, -0.349) ( -1.691, 1.655, -0.349) ( 0.04, 0.03, 0.00)
torsion ( -0.062, -0.722, -2.668) ( -0.062, -0.722, -2.667) ( 0.00, 0.00, 0.04)
oop ( -0.011, -0.030, -0.074) ( -0.010, -0.023, -0.055) ( 0.00, 0.02, 0.14)
vdw ( 4.938, -9.590, 2.718) ( 4.938, -9.589, 2.718) ( 0.00, 0.00, 0.00)
electro ( 0.127, 0.114, -0.383) ( 0.127, 0.114, -0.383) ( 0.00, 0.00, 0.00)
7 ( -0.810, 0.444, -0.283) ( -0.806, 0.452, -0.254) ( 0.32, 0.37, 0.83)
bond (-11.282, 11.208, 0.541) (-11.278, 11.212, 0.545) ( 0.04, 0.03, 0.24)
angle ( 9.286, -4.053, -3.402) ( 9.288, -4.051, -3.400) ( 0.02, 0.05, 0.04)
strbnd ( 0.811, -0.072, -0.853) ( 0.810, -0.073, -0.854) ( 0.06, 0.01, 0.03)
torsion ( -1.331, -0.869, 0.696) ( -1.331, -0.869, 0.696) ( 0.00, 0.00, 0.02)
oop ( 0.009, -0.020, -0.131) ( 0.007, -0.017, -0.108) ( 0.00, 0.01, 0.31)
vdw ( 0.881, -5.592, 2.703) ( 0.881, -5.592, 2.703) ( 0.01, 0.00, 0.00)
electro ( 0.815, -0.158, 0.163) ( 0.815, -0.158, 0.163) ( 0.00, 0.00, 0.00)
8 ( 0.736, 0.178, 0.067) ( 0.740, 0.183, 0.072) ( 0.35, 0.09, 0.04)
bond ( -1.261, -2.729, -19.147) ( -1.258, -2.725, -19.143) ( 0.27, 0.13, 0.02)
angle ( -9.942, 7.503, 26.405) ( -9.940, 7.505, 26.407) ( 0.02, 0.03, 0.01)
strbnd ( 4.138, 2.113, 0.872) ( 4.137, 2.112, 0.871) ( 0.02, 0.04, 0.03)
torsion ( 2.267, -2.809, -7.166) ( 2.267, -2.809, -7.166) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 5.533, -3.900, -0.897) ( 5.533, -3.899, -0.897) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
9 ( 0.364, 0.232, -0.008) ( 0.369, 0.237, -0.002) ( 0.20, 0.11, 0.00)
bond ( -6.983, 11.163, 5.799) ( -6.980, 11.166, 5.803) ( 0.06, 0.03, 0.07)
angle ( 6.589, 0.564, -10.864) ( 6.592, 0.566, -10.862) ( 0.04, 0.12, 0.02)
strbnd ( -4.331, -9.696, 0.323) ( -4.332, -9.697, 0.323) ( 0.02, 0.01, 0.01)
torsion ( 0.192, 1.536, 1.287) ( 0.192, 1.536, 1.287) ( 0.00, 0.00, 0.01)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 4.897, -3.334, 3.446) ( 4.897, -3.334, 3.447) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
10 ( 0.279, 0.320, 0.215) ( 0.284, 0.326, 0.221) ( 0.13, 0.18, 0.13)
bond ( 3.926, 16.947, -8.842) ( 3.929, 16.951, -8.838) ( 0.09, 0.02, 0.05)
angle ( -6.642, -8.727, 8.491) ( -6.640, -8.725, 8.493) ( 0.03, 0.02, 0.02)
strbnd ( -1.913, -4.925, 2.830) ( -1.914, -4.925, 2.830) ( 0.05, 0.01, 0.02)
torsion ( -1.013, -0.173, -1.195) ( -1.013, -0.173, -1.195) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 5.922, -2.802, -1.070) ( 5.922, -2.802, -1.070) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
11 ( 0.045, 0.535, 0.496) ( 0.051, 0.539, 0.502) ( 0.03, 0.24, 0.29)
bond (-22.008, -2.471, -8.891) (-22.004, -2.468, -8.886) ( 0.02, 0.14, 0.05)
angle ( 15.128, 5.024, 5.636) ( 15.130, 5.026, 5.638) ( 0.01, 0.04, 0.03)
strbnd ( 6.334, 1.549, 3.089) ( 6.333, 1.548, 3.089) ( 0.01, 0.06, 0.02)
torsion ( -1.616, 1.448, 1.166) ( -1.616, 1.448, 1.166) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 2.209, -5.015, -0.504) ( 2.209, -5.015, -0.504) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
12 ( 0.018, -0.028, -0.133) ( 0.022, -0.023, -0.128) ( 0.01, 0.01, 0.07)
bond (-12.958, 14.537, 15.529) (-12.956, 14.540, 15.533) ( 0.02, 0.02, 0.03)
angle ( 5.486, -21.711, -16.528) ( 5.488, -21.709, -16.526) ( 0.04, 0.01, 0.01)
strbnd ( 4.156, 8.341, -1.058) ( 4.155, 8.340, -1.059) ( 0.02, 0.01, 0.04)
torsion ( 0.521, -0.105, -0.116) ( 0.521, -0.105, -0.116) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 2.814, -1.090, 2.040) ( 2.814, -1.090, 2.040) ( 0.00, 0.01, 0.00)
electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
13 ( -0.345, -0.098, -0.425) ( -0.340, -0.093, -0.420) ( 0.16, 0.05, 0.21)
bond ( 19.196, -25.927, -5.472) ( 19.199, -25.923, -5.468) ( 0.02, 0.01, 0.07)
angle (-20.973, 31.110, 6.384) (-20.971, 31.112, 6.386) ( 0.01, 0.01, 0.03)
strbnd ( -1.801, -4.659, 1.967) ( -1.802, -4.660, 1.966) ( 0.04, 0.02, 0.03)
torsion ( 2.190, -1.303, -1.287) ( 2.190, -1.303, -1.287) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 1.043, 0.681, -2.017) ( 1.043, 0.681, -2.017) ( 0.01, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
14 ( -0.307, -0.668, -1.189) ( -0.302, -0.663, -1.183) ( 0.14, 0.32, 0.49)
bond (-22.467, 22.959, -11.970) (-22.463, 22.963, -11.965) ( 0.01, 0.02, 0.04)
angle ( 20.677, -26.111, 8.252) ( 20.679, -26.109, 8.254) ( 0.01, 0.01, 0.02)
strbnd ( 1.372, -1.663, -0.432) ( 1.371, -1.664, -0.432) ( 0.07, 0.05, 0.02)
torsion ( -0.738, 1.381, 1.027) ( -0.738, 1.381, 1.027) ( 0.00, 0.00, 0.01)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.849, 2.766, 1.934) ( 0.849, 2.766, 1.934) ( 0.00, 0.00, 0.00)
electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
15 ( -0.779, -0.703, -0.742) ( -0.774, -0.698, -0.735) ( 0.36, 0.34, 0.45)
bond ( 11.046, -27.491, 7.813) ( 11.049, -27.488, 7.817) ( 0.03, 0.01, 0.06)
angle (-13.695, 29.364, -9.854) (-13.693, 29.366, -9.852) ( 0.01, 0.01, 0.02)
strbnd ( -1.160, 1.909, -1.027) ( -1.161, 1.909, -1.027) ( 0.08, 0.04, 0.03)
torsion ( 0.502, -0.879, -1.143) ( 0.502, -0.879, -1.143) ( 0.00, 0.00, 0.01)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 2.527, -3.606, 3.470) ( 2.528, -3.606, 3.470) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
16 ( -1.065, -0.614, 1.036) ( -1.061, -0.609, 1.042) ( 0.45, 0.30, 0.57)
bond ( -9.763, 20.766, -9.836) ( -9.759, 20.769, -9.832) ( 0.04, 0.02, 0.05)
angle ( 9.857, -21.778, 9.882) ( 9.859, -21.776, 9.884) ( 0.02, 0.01, 0.02)
strbnd ( 0.357, 0.332, 0.998) ( 0.356, 0.331, 0.998) ( 0.03, 0.03, 0.03)
torsion ( -0.978, 0.700, 0.353) ( -0.978, 0.700, 0.353) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.539, -0.634, -0.360) ( -0.539, -0.634, -0.360) ( 0.00, 0.00, 0.00)
electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
17 ( -1.087, -1.069, 0.177) ( -1.083, -1.064, 0.183) ( 0.43, 0.46, 0.10)
bond ( -1.901, -13.454, 13.464) ( -1.897, -13.450, 13.468) ( 0.18, 0.03, 0.03)
angle ( 1.193, 9.826, -16.679) ( 1.195, 9.828, -16.677) ( 0.18, 0.02, 0.01)
strbnd ( -3.337, 0.795, 1.409) ( -3.338, 0.794, 1.408) ( 0.03, 0.08, 0.02)
torsion ( 0.974, 1.005, 1.909) ( 0.974, 1.005, 1.909) ( 0.00, 0.01, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 1.983, 0.759, 0.074) ( 1.983, 0.759, 0.074) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
18 ( -0.972, -1.131, 0.537) ( -0.966, -1.126, 0.543) ( 0.57, 0.45, 0.31)
bond ( 8.970, -7.168, -3.472) ( 8.974, -7.164, -3.467) ( 0.05, 0.06, 0.13)
angle ( -7.660, 2.779, 4.648) ( -7.658, 2.781, 4.650) ( 0.02, 0.07, 0.04)
strbnd ( -0.534, -1.586, 1.106) ( -0.535, -1.587, 1.106) ( 0.03, 0.05, 0.04)
torsion ( -0.534, -0.161, -0.695) ( -0.534, -0.161, -0.695) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.214, 5.005, -1.050) ( -1.214, 5.005, -1.050) ( 0.01, 0.00, 0.00)
electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
19 ( -0.892, -1.390, -0.413) ( -0.887, -1.384, -0.407) ( 0.44, 0.43, 0.23)
bond (-14.431, 0.239, -5.354) (-14.427, 0.243, -5.350) ( 0.03, 0.11, 0.08)
angle ( 5.190, -0.465, 6.381) ( 5.192, -0.463, 6.382) ( 0.04, 0.09, 0.03)
strbnd ( 2.347, -0.745, 1.442) ( 2.346, -0.746, 1.441) ( 0.04, 0.03, 0.03)
torsion ( 0.871, -0.786, -1.907) ( 0.871, -0.786, -1.907) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 5.131, 0.367, -0.974) ( 5.131, 0.367, -0.974) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
20 ( -1.255, 0.127, -0.110) ( -1.249, 0.133, -0.106) ( 0.48, 0.08, 0.05)
bond ( 4.252, -7.565, 15.329) ( 4.256, -7.560, 15.333) ( 0.11, 0.06, 0.03)
angle ( 1.408, 3.130, -7.552) ( 1.409, 3.132, -7.550) ( 0.13, 0.06, 0.03)
strbnd ( 0.392, 0.525, -4.232) ( 0.392, 0.524, -4.233) ( 0.02, 0.03, 0.02)
torsion ( -2.747, 1.008, 0.725) ( -2.747, 1.008, 0.725) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -4.560, 3.029, -4.380) ( -4.560, 3.029, -4.380) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
21 ( 0.264, 0.125, -0.017) ( 0.269, 0.129, -0.012) ( 0.13, 0.06, 0.01)
bond ( 20.008, -3.510, -2.218) ( 20.012, -3.507, -2.215) ( 0.02, 0.09, 0.15)
angle (-15.231, -7.030, 0.649) (-15.229, -7.028, 0.651) ( 0.01, 0.03, 0.15)
strbnd ( -8.351, 11.149, 4.002) ( -8.352, 11.148, 4.001) ( 0.01, 0.01, 0.02)
torsion ( 1.984, -2.010, -1.712) ( 1.984, -2.010, -1.712) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 1.854, 1.526, -0.737) ( 1.854, 1.526, -0.737) ( 0.00, 0.00, 0.00)
electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
22 ( 0.427, 0.342, -0.042) ( 0.433, 0.348, -0.037) ( 0.25, 0.20, 0.02)
bond ( 4.959, -8.811, -19.046) ( 4.964, -8.806, -19.042) ( 0.09, 0.05, 0.02)
angle ( -3.781, 3.630, 13.839) ( -3.779, 3.632, 13.841) ( 0.05, 0.05, 0.01)
strbnd ( 1.990, -1.284, -2.382) ( 1.989, -1.285, -2.383) ( 0.02, 0.04, 0.04)
torsion ( -0.424, -0.578, 0.131) ( -0.424, -0.578, 0.131) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -2.317, 7.386, 7.417) ( -2.317, 7.386, 7.417) ( 0.01, 0.00, 0.00)
electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
23 ( 0.262, 0.237, 0.013) ( 0.267, 0.243, 0.019) ( 0.12, 0.14, 0.01)
bond ( -9.101, -14.027, 14.486) ( -9.097, -14.023, 14.490) ( 0.04, 0.03, 0.03)
angle ( 10.251, 5.425, -14.704) ( 10.253, 5.427, -14.702) ( 0.02, 0.04, 0.01)
strbnd ( 4.541, -0.227, 0.888) ( 4.540, -0.227, 0.888) ( 0.02, 0.01, 0.06)
torsion ( -1.610, 3.720, 3.452) ( -1.610, 3.720, 3.452) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -3.819, 5.346, -4.109) ( -3.819, 5.346, -4.109) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
24 ( 0.357, 0.362, 0.364) ( 0.362, 0.367, 0.370) ( 0.18, 0.17, 0.22)
bond ( 21.264, -13.824, -2.826) ( 21.268, -13.820, -2.821) ( 0.02, 0.03, 0.16)
angle (-16.268, 12.918, 11.920) (-16.266, 12.920, 11.922) ( 0.01, 0.02, 0.01)
strbnd ( -2.042, -2.702, 2.306) ( -2.043, -2.703, 2.305) ( 0.04, 0.04, 0.01)
torsion ( 0.242, -0.309, -3.665) ( 0.242, -0.309, -3.665) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -2.840, 4.280, -7.371) ( -2.839, 4.280, -7.371) ( 0.01, 0.00, 0.00)
electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
25 ( 0.298, 0.643, 0.076) ( 0.302, 0.648, 0.081) ( 0.13, 0.32, 0.04)
bond (-17.007, -1.605, 19.177) (-17.004, -1.602, 19.181) ( 0.02, 0.21, 0.02)
angle ( 20.289, -11.578, -20.050) ( 20.291, -11.576, -20.048) ( 0.01, 0.02, 0.01)
strbnd ( 0.219, 4.268, -0.478) ( 0.218, 4.267, -0.478) ( 0.02, 0.02, 0.02)
torsion ( -1.834, 2.984, 4.550) ( -1.834, 2.984, 4.550) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.369, 6.574, -3.124) ( -1.369, 6.574, -3.124) ( 0.01, 0.00, 0.00)
electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
26 ( 1.237, -0.464, 0.129) ( 1.240, -0.447, 0.209) ( 0.28, 0.80, 1.04)
bond ( 15.847, -1.098, -7.962) ( 15.850, -1.095, -7.959) ( 0.02, 0.29, 0.04)
angle (-11.285, -1.723, 11.202) (-11.283, -1.722, 11.203) ( 0.02, 0.12, 0.02)
strbnd ( -2.536, 2.403, 1.664) ( -2.537, 2.402, 1.663) ( 0.03, 0.03, 0.04)
torsion ( 1.195, -2.901, -3.945) ( 1.195, -2.901, -3.945) ( 0.00, 0.00, 0.01)
oop ( 0.005, -0.076, -0.452) ( 0.004, -0.063, -0.376) ( 0.00, 0.10, 3.40)
vdw ( -1.368, 2.242, -0.525) ( -1.367, 2.242, -0.525) ( 0.01, 0.00, 0.00)
electro ( -0.621, 0.690, 0.148) ( -0.621, 0.690, 0.148) ( 0.00, 0.00, 0.00)
27 ( 0.236, 0.612, 0.037) ( 0.242, 0.618, 0.042) ( 0.14, 0.35, 0.02)
bond ( 5.055, -10.233, -17.302) ( 5.059, -10.229, -17.298) ( 0.09, 0.04, 0.02)
angle ( -3.183, 7.842, 10.800) ( -3.181, 7.843, 10.802) ( 0.06, 0.02, 0.02)
strbnd ( 1.203, 0.907, -0.607) ( 1.203, 0.907, -0.608) ( 0.04, 0.05, 0.06)
torsion ( -0.959, -0.405, -0.114) ( -0.959, -0.405, -0.114) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.881, 2.501, 7.260) ( -1.880, 2.501, 7.260) ( 0.01, 0.00, 0.00)
electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
28 ( 0.896, -0.479, -0.925) ( 0.900, -0.477, -0.920) ( 0.38, 0.08, 0.45)
bond ( 7.820, 3.623, -3.208) ( 7.824, 3.624, -3.204) ( 0.05, 0.03, 0.12)
angle ( -2.167, 1.247, 4.426) ( -2.166, 1.247, 4.428) ( 0.01, 0.03, 0.03)
strbnd ( 0.310, 0.219, 0.140) ( 0.310, 0.219, 0.140) ( 0.00, 0.00, 0.01)
torsion ( 0.871, -2.454, -0.635) ( 0.871, -2.454, -0.635) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -3.614, -2.920, -1.379) ( -3.614, -2.920, -1.379) ( 0.00, 0.00, 0.00)
electro ( -2.324, -0.193, -0.270) ( -2.323, -0.193, -0.270) ( 0.00, 0.00, 0.00)
29 ( 0.408, 0.492, 0.031) ( 0.409, 0.493, 0.034) ( 0.03, 0.06, 0.01)
bond ( -1.093, 2.730, 5.745) ( -1.093, 2.731, 5.748) ( 0.01, 0.02, 0.04)
angle ( -0.447, -1.804, 0.772) ( -0.446, -1.803, 0.772) ( 0.03, 0.03, 0.01)
strbnd ( -0.651, -1.825, -2.101) ( -0.651, -1.825, -2.101) ( 0.00, 0.00, 0.00)
torsion ( 1.322, -0.173, 0.334) ( 1.322, -0.173, 0.334) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 1.277, 1.563, -4.719) ( 1.277, 1.563, -4.719) ( 0.01, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
30 ( 0.503, 0.033, 0.106) ( 0.504, 0.034, 0.109) ( 0.04, 0.00, 0.03)
bond ( 0.388, -0.566, -1.877) ( 0.388, -0.566, -1.874) ( 0.01, 0.02, 0.16)
angle ( -1.222, 1.435, -0.686) ( -1.222, 1.436, -0.686) ( 0.05, 0.04, 0.00)
strbnd ( -0.562, 0.515, 1.009) ( -0.562, 0.515, 1.009) ( 0.00, 0.00, 0.00)
torsion ( -1.037, 0.246, -0.289) ( -1.037, 0.246, -0.289) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 2.936, -1.598, 1.950) ( 2.936, -1.598, 1.950) ( 0.00, 0.01, 0.00)
electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
31 ( 0.438, 0.182, 0.134) ( 0.439, 0.183, 0.137) ( 0.04, 0.02, 0.04)
bond ( -1.114, 1.979, 6.032) ( -1.114, 1.980, 6.035) ( 0.01, 0.02, 0.05)
angle ( -0.690, 1.900, -0.751) ( -0.689, 1.901, -0.751) ( 0.04, 0.03, 0.01)
strbnd ( 0.022, -0.078, -2.039) ( 0.022, -0.078, -2.039) ( 0.00, 0.00, 0.00)
torsion ( 0.783, 1.067, -0.206) ( 0.783, 1.067, -0.206) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 1.437, -4.688, -2.903) ( 1.437, -4.687, -2.903) ( 0.01, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
32 ( 1.763, 0.235, -0.010) ( 1.764, 0.236, -0.007) ( 0.05, 0.03, 0.00)
bond ( -0.495, 1.091, 2.241) ( -0.495, 1.092, 2.244) ( 0.01, 0.06, 0.12)
angle ( -0.145, 0.135, -0.098) ( -0.144, 0.135, -0.098) ( 0.01, 0.01, 0.00)
strbnd ( -0.003, -0.325, -0.202) ( -0.003, -0.325, -0.202) ( 0.00, 0.00, 0.00)
torsion ( 1.861, 0.535, 0.150) ( 1.861, 0.535, 0.150) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.545, -1.202, -2.101) ( 0.545, -1.202, -2.101) ( 0.00, 0.00, 0.00)
electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
33 ( 0.648, 0.036, -0.155) ( 0.650, 0.037, -0.153) ( 0.11, 0.00, 0.03)
bond ( 2.130, -0.511, 2.443) ( 2.132, -0.511, 2.445) ( 0.07, 0.00, 0.08)
angle ( 2.580, -0.905, -2.439) ( 2.580, -0.904, -2.439) ( 0.01, 0.05, 0.01)
strbnd ( -0.613, 0.221, -1.607) ( -0.613, 0.221, -1.607) ( 0.00, 0.00, 0.00)
torsion ( -2.226, 0.124, 1.967) ( -2.226, 0.125, 1.967) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.223, 1.107, -0.518) ( -1.223, 1.107, -0.518) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
34 ( 0.623, -0.025, -0.099) ( 0.624, -0.024, -0.096) ( 0.07, 0.00, 0.02)
bond ( 1.205, -1.083, -2.206) ( 1.205, -1.082, -2.204) ( 0.05, 0.05, 0.10)
angle ( 4.429, -0.679, 2.755) ( 4.430, -0.679, 2.755) ( 0.01, 0.03, 0.01)
strbnd ( -0.025, 0.560, 1.229) ( -0.025, 0.560, 1.229) ( 0.00, 0.00, 0.00)
torsion ( -1.189, -0.747, -0.284) ( -1.189, -0.747, -0.284) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -3.797, 1.923, -1.593) ( -3.797, 1.923, -1.593) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
35 ( 0.727, 0.236, 0.113) ( 0.728, 0.237, 0.115) ( 0.07, 0.02, 0.03)
bond ( -1.135, 1.111, 3.160) ( -1.134, 1.111, 3.163) ( 0.03, 0.03, 0.08)
angle ( 2.191, 0.137, 0.737) ( 2.191, 0.138, 0.737) ( 0.03, 0.01, 0.01)
strbnd ( 1.028, -1.182, -0.643) ( 1.028, -1.182, -0.643) ( 0.00, 0.00, 0.00)
torsion ( 0.059, -1.190, 0.439) ( 0.059, -1.190, 0.439) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.416, 1.359, -3.581) ( -1.416, 1.359, -3.581) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
36 ( 0.488, 0.270, -0.116) ( 0.489, 0.274, -0.116) ( 0.04, 0.09, 0.01)
bond ( 0.456, -2.299, 0.220) ( 0.456, -2.296, 0.220) ( 0.01, 0.14, 0.00)
angle ( 2.467, 0.624, 1.393) ( 2.468, 0.624, 1.393) ( 0.02, 0.00, 0.04)
strbnd ( 0.024, 1.326, 0.945) ( 0.024, 1.326, 0.945) ( 0.00, 0.00, 0.00)
torsion ( 0.177, -0.003, -0.400) ( 0.177, -0.003, -0.399) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -2.636, 0.622, -2.274) ( -2.636, 0.622, -2.274) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
37 ( 0.151, 1.287, 0.431) ( 0.152, 1.288, 0.434) ( 0.02, 0.05, 0.13)
bond ( 1.073, -0.388, -2.975) ( 1.074, -0.388, -2.972) ( 0.04, 0.00, 0.10)
angle ( -0.794, 2.840, -0.658) ( -0.793, 2.841, -0.658) ( 0.04, 0.02, 0.00)
strbnd ( -0.284, 0.981, 1.653) ( -0.284, 0.981, 1.653) ( 0.00, 0.00, 0.00)
torsion ( -1.057, -0.640, -0.298) ( -1.057, -0.640, -0.298) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 1.212, -1.506, 2.709) ( 1.212, -1.506, 2.709) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
38 ( 0.339, 0.476, 1.257) ( 0.340, 0.479, 1.258) ( 0.03, 0.15, 0.04)
bond ( -0.805, 4.071, 0.318) ( -0.805, 4.074, 0.318) ( 0.01, 0.08, 0.00)
angle ( 5.353, 1.181, -1.582) ( 5.354, 1.181, -1.581) ( 0.01, 0.00, 0.03)
strbnd ( 0.930, -1.391, -0.658) ( 0.930, -1.391, -0.658) ( 0.00, 0.00, 0.00)
torsion ( -1.899, -0.571, 2.506) ( -1.899, -0.571, 2.506) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -3.240, -2.814, 0.673) ( -3.240, -2.814, 0.673) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
39 ( 0.197, 1.934, -0.224) ( 0.197, 1.941, -0.201) ( 0.01, 0.38, 0.52)
bond ( -0.322, 6.022, -1.065) ( -0.322, 6.026, -1.065) ( 0.00, 0.06, 0.01)
angle ( -3.546, -0.243, -0.303) ( -3.546, -0.243, -0.303) ( 0.02, 0.00, 0.00)
strbnd ( 0.529, -2.091, 0.417) ( 0.529, -2.091, 0.417) ( 0.00, 0.00, 0.00)
torsion ( 0.017, 0.060, 0.336) ( 0.017, 0.060, 0.337) ( 0.00, 0.00, 0.01)
oop ( 0.010, -0.029, -0.170) ( 0.009, -0.026, -0.147) ( 0.00, 0.01, 0.39)
vdw ( 2.635, -1.088, 0.220) ( 2.635, -1.088, 0.220) ( 0.00, 0.00, 0.00)
electro ( 0.875, -0.697, 0.340) ( 0.875, -0.697, 0.340) ( 0.00, 0.00, 0.00)
40 ( 0.840, -0.019, -0.312) ( 0.841, -0.018, -0.309) ( 0.11, 0.00, 0.07)
bond ( -1.264, 0.699, -1.919) ( -1.263, 0.699, -1.917) ( 0.07, 0.02, 0.11)
angle ( 0.476, 0.291, -0.208) ( 0.477, 0.292, -0.208) ( 0.02, 0.02, 0.00)
strbnd ( 0.323, 0.150, 1.507) ( 0.323, 0.150, 1.507) ( 0.00, 0.00, 0.00)
torsion ( 0.949, 0.716, -0.364) ( 0.949, 0.716, -0.364) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.355, -1.875, 0.672) ( 0.355, -1.875, 0.672) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
41 ( 0.302, 0.253, -0.644) ( 0.303, 0.254, -0.641) ( 0.04, 0.02, 0.15)
bond ( -1.052, 0.652, 1.694) ( -1.051, 0.653, 1.696) ( 0.08, 0.02, 0.13)
angle ( 1.336, 3.153, -0.385) ( 1.337, 3.153, -0.384) ( 0.03, 0.02, 0.01)
strbnd ( 0.202, 0.175, -1.360) ( 0.202, 0.175, -1.360) ( 0.00, 0.00, 0.00)
torsion ( -0.348, -0.299, -0.101) ( -0.348, -0.299, -0.101) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.164, -3.428, -0.491) ( 0.164, -3.428, -0.491) ( 0.00, 0.00, 0.00)
electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
42 ( 0.242, -0.051, 0.087) ( 0.243, -0.051, 0.090) ( 0.02, 0.00, 0.03)
bond ( 0.344, 0.091, -1.789) ( 0.344, 0.091, -1.786) ( 0.00, 0.00, 0.18)
angle ( -2.274, 1.718, -0.351) ( -2.274, 1.718, -0.351) ( 0.02, 0.03, 0.00)
strbnd ( 0.055, 0.966, 0.467) ( 0.055, 0.966, 0.467) ( 0.00, 0.00, 0.00)
torsion ( 0.347, 0.529, 0.094) ( 0.347, 0.529, 0.094) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 1.770, -3.355, 1.666) ( 1.770, -3.355, 1.666) ( 0.00, 0.00, 0.00)
electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
43 ( 0.647, 0.422, -0.099) ( 0.648, 0.424, -0.099) ( 0.07, 0.12, 0.01)
bond ( -0.598, 1.361, 0.419) ( -0.597, 1.363, 0.420) ( 0.03, 0.19, 0.01)
angle ( 0.254, 1.061, -3.086) ( 0.255, 1.061, -3.085) ( 0.01, 0.01, 0.02)
strbnd ( 0.585, 0.274, -0.771) ( 0.585, 0.274, -0.771) ( 0.00, 0.00, 0.00)
torsion ( -0.431, -0.894, 2.291) ( -0.431, -0.894, 2.291) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.837, -1.379, 1.046) ( 0.837, -1.379, 1.046) ( 0.00, 0.00, 0.00)
electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
44 ( -0.948, 0.980, 0.797) ( -0.947, 0.982, 0.799) ( 0.08, 0.11, 0.21)
bond ( -0.079, -0.094, -0.209) ( -0.078, -0.094, -0.207) ( 0.00, 0.00, 0.05)
angle ( -1.561, 3.754, -1.115) ( -1.561, 3.755, -1.115) ( 0.03, 0.01, 0.01)
strbnd ( -1.025, 0.299, 0.384) ( -1.025, 0.299, 0.384) ( 0.00, 0.00, 0.00)
torsion ( 0.309, -1.025, 0.349) ( 0.309, -1.025, 0.349) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 1.408, -1.954, 1.389) ( 1.408, -1.954, 1.389) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
45 ( 0.684, 0.907, 1.369) ( 0.687, 0.908, 1.370) ( 0.16, 0.08, 0.09)
bond ( -1.901, 0.820, 1.194) ( -1.899, 0.820, 1.195) ( 0.11, 0.03, 0.07)
angle ( -0.217, -0.147, -0.244) ( -0.216, -0.146, -0.243) ( 0.00, 0.01, 0.01)
strbnd ( -0.303, -0.559, -1.117) ( -0.303, -0.559, -1.117) ( 0.00, 0.00, 0.00)
torsion ( 1.043, 1.144, 0.873) ( 1.043, 1.144, 0.873) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 2.062, -0.352, 0.663) ( 2.062, -0.352, 0.663) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
46 ( 0.367, -0.348, 0.007) ( 0.368, -0.346, 0.010) ( 0.03, 0.04, 0.00)
bond ( -0.743, 1.942, 5.648) ( -0.743, 1.943, 5.651) ( 0.01, 0.02, 0.05)
angle ( -0.834, 2.429, -0.945) ( -0.833, 2.430, -0.945) ( 0.05, 0.03, 0.01)
strbnd ( -0.401, -0.284, -2.968) ( -0.401, -0.284, -2.968) ( 0.00, 0.00, 0.00)
torsion ( -0.439, -1.217, 0.361) ( -0.439, -1.217, 0.361) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 2.784, -3.218, -2.089) ( 2.784, -3.218, -2.089) ( 0.00, 0.01, 0.00)
electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
47 ( 0.015, -0.265, 0.203) ( 0.016, -0.264, 0.204) ( 0.00, 0.04, 0.03)
bond ( 0.405, -0.387, -0.424) ( 0.406, -0.386, -0.423) ( 0.05, 0.04, 0.05)
angle ( -2.172, -2.780, 0.450) ( -2.171, -2.779, 0.451) ( 0.02, 0.01, 0.02)
strbnd ( -0.734, 0.044, 1.793) ( -0.734, 0.044, 1.793) ( 0.00, 0.00, 0.00)
torsion ( -0.276, -0.075, -0.196) ( -0.276, -0.075, -0.196) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 2.791, 2.933, -1.421) ( 2.791, 2.933, -1.421) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
48 ( -0.723, -0.153, -2.370) ( -0.721, -0.151, -2.369) ( 0.12, 0.03, 0.05)
bond ( -0.977, 1.037, 0.786) ( -0.976, 1.038, 0.787) ( 0.12, 0.13, 0.06)
angle ( -0.242, 0.074, -0.397) ( -0.241, 0.074, -0.397) ( 0.01, 0.00, 0.01)
strbnd ( 0.015, -0.149, -2.101) ( 0.015, -0.149, -2.101) ( 0.00, 0.00, 0.00)
torsion ( -0.303, 0.391, -0.890) ( -0.303, 0.391, -0.890) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.783, -1.505, 0.233) ( 0.783, -1.505, 0.233) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
49 ( 0.608, -1.419, -1.523) ( 0.609, -1.418, -1.520) ( 0.04, 0.06, 0.21)
bond ( -0.234, 0.800, -3.501) ( -0.234, 0.800, -3.498) ( 0.00, 0.01, 0.09)
angle ( -0.364, -2.283, -0.498) ( -0.363, -2.283, -0.498) ( 0.02, 0.02, 0.00)
strbnd ( -1.308, 0.802, 1.925) ( -1.308, 0.802, 1.925) ( 0.00, 0.00, 0.00)
torsion ( 1.209, -1.267, -0.371) ( 1.209, -1.267, -0.371) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 1.305, 0.529, 0.922) ( 1.305, 0.529, 0.922) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
50 ( -1.926, -0.688, -1.325) ( -1.925, -0.687, -1.323) ( 0.05, 0.11, 0.15)
bond ( 1.132, -1.684, -2.127) ( 1.132, -1.683, -2.125) ( 0.04, 0.07, 0.08)
angle ( -0.386, 0.713, -0.771) ( -0.386, 0.714, -0.771) ( 0.02, 0.03, 0.02)
strbnd ( -0.234, -0.477, 1.916) ( -0.234, -0.478, 1.916) ( 0.00, 0.00, 0.00)
torsion ( -0.839, 0.814, -1.092) ( -0.839, 0.814, -1.092) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.600, -0.054, 0.749) ( -1.600, -0.054, 0.749) ( 0.00, 0.00, 0.00)
electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
51 ( 0.141, -0.997, -1.237) ( 0.142, -0.996, -1.234) ( 0.01, 0.10, 0.23)
bond ( -0.459, 0.602, -1.366) ( -0.459, 0.603, -1.364) ( 0.01, 0.03, 0.19)
angle ( -4.840, -2.593, 0.483) ( -4.839, -2.592, 0.483) ( 0.01, 0.02, 0.01)
strbnd ( -0.066, -0.914, -1.669) ( -0.066, -0.914, -1.669) ( 0.00, 0.00, 0.00)
torsion ( 0.609, -0.569, -0.456) ( 0.609, -0.569, -0.456) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 4.897, 2.477, 1.772) ( 4.897, 2.477, 1.772) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
52 ( -2.339, 0.741, 1.932) ( -2.338, 0.742, 1.935) ( 0.04, 0.05, 0.15)
bond ( -0.579, 0.431, -1.609) ( -0.579, 0.431, -1.606) ( 0.02, 0.01, 0.17)
angle ( -0.609, 2.084, 0.779) ( -0.609, 2.085, 0.779) ( 0.03, 0.02, 0.01)
strbnd ( 0.098, 0.859, 1.399) ( 0.098, 0.859, 1.399) ( 0.00, 0.00, 0.00)
torsion ( -0.384, -0.338, 0.048) ( -0.384, -0.338, 0.048) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.864, -2.295, 1.315) ( -0.864, -2.295, 1.315) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
53 ( 0.056, -1.491, 2.539) ( 0.057, -1.489, 2.541) ( 0.01, 0.13, 0.06)
bond ( -1.594, 2.825, 2.595) ( -1.593, 2.827, 2.597) ( 0.03, 0.05, 0.05)
angle ( -1.514, -2.295, 1.569) ( -1.514, -2.295, 1.569) ( 0.03, 0.01, 0.02)
strbnd ( 0.494, -0.602, -2.308) ( 0.494, -0.602, -2.308) ( 0.00, 0.00, 0.00)
torsion ( 1.240, -0.042, 0.806) ( 1.240, -0.042, 0.806) ( 0.00, 0.00, 0.00)
oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 1.431, -1.377, -0.123) ( 1.431, -1.377, -0.123) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
54 ( -1.751, -1.353, 0.152) ( -1.750, -1.352, 0.155) ( 0.04, 0.06, 0.05)
bond ( -0.353, 0.090, 4.018) ( -0.353, 0.090, 4.021) ( 0.00, 0.00, 0.08)
angle ( -0.173, -0.584, -0.002) ( -0.173, -0.583, -0.002) ( 0.01, 0.04, 0.00)
strbnd ( 0.100, -0.938, -1.958) ( 0.100, -0.938, -1.958) ( 0.00, 0.00, 0.00)
torsion ( -1.477, -0.328, -0.122) ( -1.476, -0.328, -0.122) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.153, 0.407, -1.784) ( 0.153, 0.407, -1.784) ( 0.00, 0.00, 0.00)
electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
55 ( -0.691, -0.566, -0.526) ( -0.688, -0.566, -0.525) ( 0.22, 0.04, 0.04)
bond ( -0.658, -0.057, -0.193) ( -0.655, -0.057, -0.193) ( 0.21, 0.00, 0.01)
angle ( 0.205, -4.548, 0.655) ( 0.205, -4.547, 0.655) ( 0.00, 0.01, 0.03)
strbnd ( -0.169, -0.573, -0.356) ( -0.169, -0.573, -0.356) ( 0.00, 0.00, 0.00)
torsion ( 0.064, 0.110, -0.250) ( 0.064, 0.110, -0.250) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.132, 4.501, -0.381) ( -0.132, 4.502, -0.381) ( 0.00, 0.00, 0.00)
electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
56 ( -1.939, -2.205, 0.809) ( -1.938, -2.204, 0.812) ( 0.03, 0.03, 0.27)
bond ( -0.033, -0.223, -1.036) ( -0.033, -0.223, -1.033) ( 0.00, 0.00, 0.31)
angle ( 0.267, -3.200, 0.682) ( 0.267, -3.200, 0.682) ( 0.01, 0.02, 0.00)
strbnd ( 0.445, -0.392, 0.323) ( 0.445, -0.392, 0.323) ( 0.00, 0.00, 0.00)
torsion ( -0.267, -0.189, 0.049) ( -0.267, -0.189, 0.049) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -2.350, 1.799, 0.791) ( -2.350, 1.799, 0.791) ( 0.00, 0.00, 0.00)
electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
57 ( -0.222, -0.711, 1.702) ( -0.221, -0.708, 1.703) ( 0.02, 0.16, 0.07)
bond ( -1.423, -3.015, 1.849) ( -1.423, -3.013, 1.849) ( 0.03, 0.07, 0.04)
angle ( 1.191, -0.586, -0.038) ( 1.192, -0.586, -0.038) ( 0.04, 0.01, 0.00)
strbnd ( 0.927, 0.636, -0.840) ( 0.927, 0.636, -0.840) ( 0.00, 0.00, 0.00)
torsion ( 0.670, 0.208, 0.854) ( 0.670, 0.208, 0.854) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.587, 2.046, -0.123) ( -1.587, 2.046, -0.123) ( 0.00, 0.00, 0.00)
electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
58 ( -1.065, -1.279, -1.213) ( -1.063, -1.277, -1.212) ( 0.14, 0.19, 0.05)
bond ( -0.341, 0.461, 0.108) ( -0.340, 0.463, 0.108) ( 0.04, 0.10, 0.00)
angle ( -2.386, -1.529, -0.965) ( -2.386, -1.529, -0.964) ( 0.01, 0.01, 0.04)
strbnd ( -0.455, -0.647, -0.480) ( -0.455, -0.647, -0.480) ( 0.00, 0.00, 0.00)
torsion ( 0.014, 0.020, -0.041) ( 0.014, 0.020, -0.041) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 2.104, 0.416, 0.164) ( 2.104, 0.416, 0.164) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
59 ( -1.070, -1.140, -0.343) ( -1.069, -1.138, -0.342) ( 0.10, 0.20, 0.03)
bond ( -1.369, -2.487, 1.248) ( -1.368, -2.484, 1.248) ( 0.05, 0.09, 0.04)
angle ( -1.624, 0.072, -1.636) ( -1.623, 0.072, -1.636) ( 0.03, 0.00, 0.03)
strbnd ( -0.372, 0.804, -0.765) ( -0.372, 0.804, -0.765) ( 0.00, 0.00, 0.00)
torsion ( -0.290, 0.448, 0.574) ( -0.290, 0.448, 0.574) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 2.584, 0.022, 0.237) ( 2.584, 0.022, 0.237) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
60 ( -0.358, -1.910, -0.423) ( -0.357, -1.909, -0.420) ( 0.02, 0.03, 0.14)
bond ( 0.061, -0.358, -2.470) ( 0.061, -0.358, -2.467) ( 0.00, 0.00, 0.13)
angle ( -2.334, -1.222, 0.119) ( -2.334, -1.222, 0.119) ( 0.02, 0.04, 0.00)
strbnd ( -0.879, 0.068, 0.565) ( -0.879, 0.068, 0.565) ( 0.00, 0.00, 0.00)
torsion ( 0.016, -0.218, 0.032) ( 0.016, -0.218, 0.032) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 2.778, -0.179, 1.331) ( 2.778, -0.179, 1.331) ( 0.00, 0.00, 0.00)
electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
61 ( -1.170, -0.189, 0.037) ( -1.168, -0.188, 0.038) ( 0.25, 0.01, 0.00)
bond ( -0.428, -0.103, -0.175) ( -0.426, -0.103, -0.175) ( 0.12, 0.00, 0.01)
angle ( -0.331, -3.245, 2.709) ( -0.331, -3.244, 2.710) ( 0.00, 0.01, 0.02)
strbnd ( -0.890, -0.655, 0.505) ( -0.890, -0.655, 0.505) ( 0.00, 0.00, 0.00)
torsion ( -0.146, 0.349, 0.151) ( -0.146, 0.349, 0.152) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.626, 3.464, -3.153) ( 0.626, 3.464, -3.153) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
62 ( -1.757, 0.318, 0.260) ( -1.756, 0.322, 0.261) ( 0.03, 0.11, 0.02)
bond ( 0.021, 0.242, -0.008) ( 0.021, 0.246, -0.008) ( 0.00, 0.08, 0.00)
angle ( 2.576, -0.098, 3.676) ( 2.576, -0.098, 3.677) ( 0.02, 0.00, 0.01)
strbnd ( 0.261, 0.641, 0.904) ( 0.261, 0.642, 0.904) ( 0.00, 0.00, 0.00)
torsion ( 1.156, -0.106, -0.183) ( 1.156, -0.106, -0.183) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -5.770, -0.362, -4.129) ( -5.770, -0.362, -4.129) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
63 ( -1.163, 0.855, -0.571) ( -1.161, 0.856, -0.570) ( 0.16, 0.08, 0.09)
bond ( -1.786, 1.024, 1.583) ( -1.785, 1.024, 1.584) ( 0.09, 0.05, 0.08)
angle ( 0.428, -0.094, 0.542) ( 0.428, -0.094, 0.543) ( 0.01, 0.00, 0.02)
strbnd ( 0.673, -0.673, 0.446) ( 0.673, -0.673, 0.446) ( 0.00, 0.00, 0.00)
torsion ( -0.227, -0.276, -0.077) ( -0.227, -0.276, -0.077) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.250, 0.874, -3.065) ( -0.250, 0.874, -3.065) ( 0.00, 0.00, 0.00)
electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
64 ( 0.790, -0.989, 0.790) ( 0.793, -0.989, 0.791) ( 0.25, 0.06, 0.06)
bond ( 0.666, 0.107, -0.162) ( 0.670, 0.108, -0.162) ( 0.21, 0.00, 0.00)
angle ( -0.821, -2.989, -5.388) ( -0.821, -2.989, -5.387) ( 0.00, 0.02, 0.01)
strbnd ( -1.303, -0.763, -0.758) ( -1.303, -0.763, -0.758) ( 0.00, 0.00, 0.00)
torsion ( 0.159, -0.563, 0.283) ( 0.159, -0.563, 0.283) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 2.089, 3.218, 6.815) ( 2.089, 3.218, 6.815) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
65 ( 1.612, 1.583, -0.244) ( 1.613, 1.584, -0.242) ( 0.09, 0.07, 0.05)
bond ( -0.305, 0.226, -0.426) ( -0.304, 0.227, -0.424) ( 0.03, 0.01, 0.08)
angle ( 3.626, -2.262, -3.808) ( 3.626, -2.262, -3.808) ( 0.01, 0.02, 0.01)
strbnd ( 0.994, -1.017, -0.192) ( 0.994, -1.017, -0.192) ( 0.00, 0.00, 0.00)
torsion ( 0.256, 0.264, -0.043) ( 0.256, 0.264, -0.043) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -2.959, 4.372, 4.225) ( -2.958, 4.372, 4.225) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
66 ( -1.078, 0.552, -0.760) ( -1.078, 0.556, -0.759) ( 0.06, 0.19, 0.05)
bond ( 0.016, 0.113, 0.003) ( 0.016, 0.116, 0.003) ( 0.00, 0.04, 0.00)
angle ( 2.563, -0.264, -3.412) ( 2.563, -0.264, -3.411) ( 0.02, 0.00, 0.02)
strbnd ( 0.510, 0.950, -1.109) ( 0.510, 0.950, -1.109) ( 0.00, 0.00, 0.00)
torsion ( -0.450, 0.067, -0.151) ( -0.450, 0.067, -0.151) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -3.718, -0.314, 3.909) ( -3.717, -0.314, 3.909) ( 0.00, 0.00, 0.00)
electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
67 ( 0.335, 0.250, 0.082) ( 0.336, 0.253, 0.082) ( 0.02, 0.08, 0.00)
bond ( 0.214, -2.095, 0.090) ( 0.214, -2.092, 0.090) ( 0.00, 0.16, 0.00)
angle ( 1.574, 0.246, 1.978) ( 1.575, 0.246, 1.979) ( 0.04, 0.00, 0.03)
strbnd ( -0.777, 1.004, 0.844) ( -0.777, 1.004, 0.844) ( 0.00, 0.00, 0.00)
torsion ( 0.181, -0.026, -1.050) ( 0.181, -0.026, -1.050) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.857, 1.121, -1.781) ( -0.857, 1.121, -1.781) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
68 ( 0.121, 0.190, 0.044) ( 0.122, 0.191, 0.047) ( 0.01, 0.02, 0.01)
bond ( -0.946, 0.945, 2.916) ( -0.946, 0.945, 2.919) ( 0.03, 0.03, 0.09)
angle ( 2.086, -0.263, 0.761) ( 2.086, -0.263, 0.761) ( 0.03, 0.01, 0.01)
strbnd ( 0.013, -1.433, -0.930) ( 0.013, -1.433, -0.930) ( 0.00, 0.00, 0.00)
torsion ( 0.192, -1.114, 0.423) ( 0.192, -1.114, 0.423) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.224, 2.055, -3.126) ( -1.224, 2.055, -3.126) ( 0.01, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
69 ( 0.670, 0.306, 0.584) ( 0.671, 0.308, 0.587) ( 0.08, 0.04, 0.14)
bond ( -0.089, 0.102, 0.156) ( -0.088, 0.103, 0.158) ( 0.01, 0.01, 0.03)
angle ( 0.439, -2.980, 2.180) ( 0.440, -2.979, 2.180) ( 0.02, 0.02, 0.01)
strbnd ( 0.329, 0.312, 1.723) ( 0.329, 0.312, 1.723) ( 0.00, 0.00, 0.00)
torsion ( 0.972, -0.601, 0.932) ( 0.972, -0.601, 0.933) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.982, 3.473, -4.407) ( -0.982, 3.473, -4.407) ( 0.01, 0.00, 0.00)
electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
70 ( 0.106, 0.582, 0.566) ( 0.107, 0.583, 0.568) ( 0.02, 0.04, 0.13)
bond ( 1.818, -0.560, 2.482) ( 1.819, -0.560, 2.484) ( 0.06, 0.01, 0.08)
angle ( -0.401, -1.568, -0.060) ( -0.400, -1.567, -0.060) ( 0.01, 0.04, 0.00)
strbnd ( -0.251, -0.339, -2.165) ( -0.251, -0.339, -2.165) ( 0.00, 0.00, 0.00)
torsion ( -1.175, 0.745, 1.028) ( -1.175, 0.745, 1.028) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.115, 2.304, -0.719) ( 0.115, 2.304, -0.719) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
71 ( 0.738, 0.197, 0.250) ( 0.741, 0.198, 0.251) ( 0.20, 0.02, 0.02)
bond ( 1.848, 0.749, -0.682) ( 1.850, 0.749, -0.682) ( 0.14, 0.03, 0.02)
angle ( -0.676, -2.968, -5.094) ( -0.676, -2.967, -5.094) ( 0.01, 0.02, 0.01)
strbnd ( -1.187, -1.166, -0.503) ( -1.187, -1.166, -0.503) ( 0.00, 0.00, 0.00)
torsion ( 0.213, -0.324, 0.223) ( 0.213, -0.324, 0.223) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.541, 3.906, 6.307) ( 0.541, 3.906, 6.307) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
72 ( 0.699, 1.329, -0.078) ( 0.701, 1.330, -0.076) ( 0.13, 0.05, 0.02)
bond ( -0.821, 0.235, -0.916) ( -0.820, 0.235, -0.914) ( 0.12, 0.00, 0.17)
angle ( 3.757, -0.301, -3.447) ( 3.757, -0.301, -3.447) ( 0.01, 0.01, 0.01)
strbnd ( 1.187, -0.802, -0.115) ( 1.187, -0.802, -0.115) ( 0.00, 0.00, 0.00)
torsion ( -0.090, -0.149, 0.042) ( -0.090, -0.149, 0.042) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -3.334, 2.346, 4.357) ( -3.333, 2.346, 4.357) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
73 ( -0.259, 0.501, -0.385) ( -0.258, 0.505, -0.385) ( 0.01, 0.17, 0.02)
bond ( -0.024, 0.218, -0.017) ( -0.024, 0.221, -0.017) ( 0.00, 0.07, 0.00)
angle ( 2.747, 0.023, -3.607) ( 2.748, 0.023, -3.606) ( 0.02, 0.00, 0.02)
strbnd ( 0.214, 0.580, -1.173) ( 0.214, 0.580, -1.173) ( 0.00, 0.00, 0.00)
torsion ( -0.122, -0.015, -0.032) ( -0.122, -0.015, -0.032) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -3.075, -0.304, 4.442) ( -3.075, -0.304, 4.443) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
74 ( 0.198, 2.184, -1.550) ( 0.200, 2.185, -1.547) ( 0.04, 0.04, 0.23)
bond ( -0.028, -0.019, -0.043) ( -0.027, -0.018, -0.040) ( 0.00, 0.00, 0.01)
angle ( 2.217, 0.907, -1.911) ( 2.217, 0.907, -1.911) ( 0.01, 0.00, 0.01)
strbnd ( 0.644, 0.343, 0.113) ( 0.644, 0.343, 0.113) ( 0.01, 0.00, 0.00)
torsion ( -0.820, 1.602, -0.191) ( -0.820, 1.602, -0.191) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.896, -0.668, 0.650) ( -1.896, -0.668, 0.650) ( 0.00, 0.00, 0.00)
electro ( 0.081, 0.018, -0.168) ( 0.081, 0.018, -0.168) ( 0.00, 0.00, 0.00)
ok 22 # gradients
ok 23 # energy
----------------------------------------------------------------------------------------
VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ciprofloxacin.gpr
ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
----------------------------------------------------------------------------------------
1 ( -0.188, -0.096, -0.051) ( -0.199, -0.052, -0.005) ( 0.20, 0.42, 0.24)
bond ( 6.718, 6.276, -0.511) ( 6.723, 6.283, -0.510) ( 0.07, 0.11, 0.05)
angle ( 7.350, 2.161, 1.524) ( 7.352, 2.163, 1.524) ( 0.02, 0.08, 0.00)
strbnd ( -5.562, -3.003, -0.620) ( -5.562, -3.004, -0.620) ( 0.00, 0.02, 0.00)
torsion ( 0.209, -0.213, -0.135) ( 0.209, -0.213, -0.134) ( 0.00, 0.00, 0.01)
oop ( 0.102, -0.210, -0.295) ( 0.085, -0.175, -0.250) ( 0.17, 0.74, 1.31)
vdw ( -9.274, -5.085, -0.061) ( -9.274, -5.085, -0.061) ( 0.00, 0.00, 0.00)
electro ( 0.268, -0.021, 0.047) ( 0.268, -0.021, 0.047) ( 0.00, 0.00, 0.00)
2 ( -0.463, 0.409, 1.503) ( -0.406, 0.355, 1.294) ( 2.62, 2.22, 13.86)
bond ( 5.859, -4.939, 3.180) ( 5.864, -4.931, 3.182) ( 0.09, 0.16, 0.04)
angle ( -5.582, 0.865, -2.937) ( -5.580, 0.867, -2.937) ( 0.03, 0.13, 0.01)
strbnd ( 3.439, -2.665, 1.582) ( 3.438, -2.666, 1.582) ( 0.02, 0.03, 0.00)
torsion ( -0.645, 0.747, 3.059) ( -0.645, 0.747, 3.060) ( 0.01, 0.01, 0.04)
oop ( -0.337, 0.427, 1.409) ( -0.287, 0.364, 1.198) ( 1.69, 2.70, 14.97)
vdw ( -3.802, 4.778, -4.508) ( -3.801, 4.778, -4.508) ( 0.01, 0.00, 0.00)
electro ( 0.606, 1.196, -0.282) ( 0.606, 1.196, -0.282) ( 0.00, 0.00, 0.00)
3 ( 0.200, -0.018, -0.182) ( 0.192, -0.006, -0.027) ( 0.16, 0.02, 2.83)
bond ( 8.537, 8.504, 0.695) ( 8.543, 8.515, 0.695) ( 0.06, 0.14, 0.00)
angle (-28.587, -3.313, -5.216) (-28.584, -3.311, -5.216) ( 0.01, 0.05, 0.00)
strbnd ( 13.895, 1.569, 1.674) ( 13.894, 1.567, 1.674) ( 0.01, 0.12, 0.00)
torsion ( -0.070, 0.291, -0.883) ( -0.070, 0.291, -0.883) ( 0.00, 0.00, 0.04)
oop ( 0.085, -0.003, -0.855) ( 0.070, -0.003, -0.700) ( 0.13, 0.00, 13.23)
vdw ( -3.152, -1.167, -0.567) ( -3.152, -1.167, -0.567) ( 0.00, 0.00, 0.00)
electro ( 9.492, -5.898, 4.971) ( 9.492, -5.898, 4.971) ( 0.00, 0.00, 0.00)
4 ( 0.068, 0.192, 0.159) ( 0.107, 0.130, -0.008) ( 0.27, 1.19, 2.64)
bond ( 5.784, 6.960, -1.839) ( 5.788, 6.969, -1.837) ( 0.07, 0.13, 0.11)
angle ( 0.982, -10.064, 4.762) ( 0.983, -10.062, 4.762) ( 0.17, 0.02, 0.00)
strbnd ( 2.113, 6.313, -2.390) ( 2.113, 6.312, -2.391) ( 0.01, 0.02, 0.01)
torsion ( 0.211, -0.053, -0.431) ( 0.211, -0.052, -0.430) ( 0.00, 0.00, 0.02)
oop ( -0.201, 0.426, 1.012) ( -0.167, 0.355, 0.843) ( 0.68, 3.05, 16.69)
vdw ( -0.575, -5.329, 2.147) ( -0.575, -5.329, 2.147) ( 0.00, 0.00, 0.00)
electro ( -8.246, 1.938, -3.102) ( -8.246, 1.938, -3.102) ( 0.00, 0.00, 0.00)
5 ( -0.011, -0.146, -0.052) ( -0.021, -0.112, 0.008) ( 0.01, 0.49, 0.32)
bond ( 0.169, 6.053, -2.652) ( 0.169, 6.060, -2.651) ( 0.00, 0.13, 0.06)
angle ( -0.570, -0.029, -0.102) ( -0.569, -0.029, -0.102) ( 0.04, 0.00, 0.00)
strbnd ( -0.449, -0.737, 0.244) ( -0.449, -0.737, 0.244) ( 0.00, 0.00, 0.00)
torsion ( 0.351, -0.798, -1.802) ( 0.351, -0.798, -1.802) ( 0.00, 0.00, 0.00)
oop ( 0.063, -0.144, -0.325) ( 0.052, -0.118, -0.265) ( 0.07, 0.38, 1.92)
vdw ( -5.042, -4.784, 2.331) ( -5.041, -4.784, 2.331) ( 0.00, 0.00, 0.00)
electro ( 5.466, 0.293, 2.253) ( 5.466, 0.293, 2.253) ( 0.00, 0.00, 0.00)
6 ( 0.048, -0.085, -0.062) ( 0.044, -0.054, 0.004) ( 0.02, 0.27, 0.41)
bond ( -0.057, 4.697, -1.723) ( -0.052, 4.701, -1.723) ( 0.03, 0.10, 0.04)
angle ( 6.722, 9.815, -3.104) ( 6.724, 9.816, -3.104) ( 0.03, 0.02, 0.00)
strbnd ( -8.096, -2.087, -0.459) ( -8.096, -2.087, -0.459) ( 0.00, 0.00, 0.00)
torsion ( -0.110, 0.259, 0.519) ( -0.110, 0.259, 0.520) ( 0.00, 0.00, 0.06)
oop ( 0.071, -0.161, -0.404) ( 0.060, -0.136, -0.340) ( 0.08, 0.40, 2.58)
vdw ( 1.049, -12.118, 4.931) ( 1.049, -12.118, 4.931) ( 0.03, 0.00, 0.00)
electro ( 0.469, -0.490, 0.178) ( 0.469, -0.490, 0.178) ( 0.00, 0.00, 0.00)
7 ( -0.211, 0.490, 1.592) ( -0.170, 0.415, 1.339) ( 0.88, 3.66, 15.89)
bond ( 3.349, -0.633, 0.565) ( 3.354, -0.629, 0.566) ( 0.16, 0.29, 0.05)
angle ( -2.010, -5.848, 0.374) ( -2.008, -5.846, 0.374) ( 0.11, 0.04, 0.01)
strbnd ( -0.379, -1.736, 0.181) ( -0.380, -1.737, 0.181) ( 0.03, 0.03, 0.00)
torsion ( -0.325, 0.273, 1.507) ( -0.325, 0.273, 1.508) ( 0.00, 0.00, 0.09)
oop ( -0.205, 0.452, 1.462) ( -0.171, 0.371, 1.207) ( 0.71, 3.68, 17.45)
vdw ( -0.926, 8.721, -2.733) ( -0.925, 8.721, -2.733) ( 0.03, 0.00, 0.00)
electro ( 0.284, -0.738, 0.237) ( 0.284, -0.738, 0.237) ( 0.00, 0.00, 0.00)
8 ( -0.038, -0.007, -0.024) ( -0.033, 0.006, -0.005) ( 0.02, 0.01, 0.05)
bond ( -2.335, 12.424, -4.470) ( -2.330, 12.429, -4.470) ( 0.23, 0.04, 0.02)
angle ( -1.627, -0.904, 0.021) ( -1.626, -0.902, 0.021) ( 0.10, 0.16, 0.00)
strbnd ( -5.052, -1.205, -0.263) ( -5.052, -1.206, -0.263) ( 0.00, 0.01, 0.00)
torsion ( -0.060, 0.134, 0.425) ( -0.060, 0.134, 0.426) ( 0.00, 0.00, 0.05)
oop ( 0.013, -0.035, -0.105) ( 0.011, -0.030, -0.088) ( 0.00, 0.02, 0.18)
vdw ( 6.553, -10.647, 4.170) ( 6.553, -10.647, 4.170) ( 0.00, 0.00, 0.00)
electro ( 2.471, 0.227, 0.198) ( 2.471, 0.227, 0.198) ( 0.00, 0.00, 0.00)
9 ( 0.946, -1.368, -4.548) ( 0.837, -1.147, -3.903) (10.32, 16.19, 14.19)
bond ( 7.584, -6.522, 1.280) ( 7.590, -6.517, 1.281) ( 0.08, 0.07, 0.06)
angle ( -6.868, -3.074, 6.963) ( -6.866, -3.072, 6.964) ( 0.03, 0.07, 0.01)
strbnd ( -1.384, 3.697, -1.135) ( -1.385, 3.696, -1.136) ( 0.05, 0.02, 0.01)
torsion ( 0.914, -1.383, -5.636) ( 0.914, -1.383, -5.635) ( 0.00, 0.01, 0.01)
oop ( 0.745, -1.298, -3.922) ( 0.629, -1.083, -3.278) ( 8.65, 16.58, 16.41)
vdw ( -1.168, 4.392, -3.048) ( -1.168, 4.393, -3.048) ( 0.00, 0.00, 0.00)
electro ( 1.123, 2.820, 0.950) ( 1.123, 2.820, 0.950) ( 0.00, 0.00, 0.00)
10 ( -0.051, -0.123, -0.257) ( -0.046, -0.109, -0.239) ( 0.02, 0.17, 0.44)
bond ( 2.250, -21.552, 7.812) ( 2.255, -21.547, 7.813) ( 0.22, 0.02, 0.01)
angle ( 0.157, 10.838, -3.791) ( 0.158, 10.840, -3.791) ( 0.02, 0.02, 0.01)
strbnd ( -4.774, 3.240, -1.394) ( -4.774, 3.239, -1.394) ( 0.00, 0.01, 0.00)
torsion ( -0.383, 0.976, 3.097) ( -0.383, 0.976, 3.098) ( 0.00, 0.02, 0.04)
oop ( 0.001, -0.020, -0.019) ( -0.000, -0.013, -0.004) ( 0.00, 0.01, 0.03)
vdw ( 1.632, 4.936, -5.898) ( 1.632, 4.937, -5.898) ( 0.01, 0.01, 0.00)
electro ( 1.066, 1.459, -0.063) ( 1.066, 1.459, -0.063) ( 0.00, 0.00, 0.00)
11 ( -1.565, 1.497, -6.484) ( -1.426, 1.426, -5.566) ( 8.90, 4.71, 14.17)
bond (-16.382, -5.258, -0.908) (-16.377, -5.253, -0.907) ( 0.03, 0.09, 0.07)
angle (-11.115, 1.090, 2.569) (-11.112, 1.092, 2.569) ( 0.02, 0.19, 0.01)
strbnd ( 22.133, 1.950, 2.757) ( 22.132, 1.949, 2.757) ( 0.00, 0.03, 0.00)
torsion ( 0.030, -0.147, -1.459) ( 0.030, -0.146, -1.458) ( 0.00, 0.00, 0.07)
oop ( -1.363, 1.188, -6.786) ( -1.230, 1.111, -5.870) ( 9.71, 6.48, 13.50)
vdw ( 4.671, 2.284, -2.768) ( 4.672, 2.284, -2.768) ( 0.00, 0.00, 0.00)
electro ( 0.459, 0.390, 0.111) ( 0.459, 0.390, 0.111) ( 0.00, 0.00, 0.00)
12 ( -0.002, 0.033, 0.022) ( 0.002, 0.028, -0.000) ( 0.00, 0.02, 0.05)
bond ( -0.083, -1.551, 0.585) ( -0.083, -1.548, 0.586) ( 0.00, 0.21, 0.03)
angle ( -2.409, 0.039, -0.237) ( -2.408, 0.039, -0.237) ( 0.03, 0.00, 0.00)
strbnd ( 0.317, 2.635, -1.018) ( 0.317, 2.635, -1.018) ( 0.00, 0.00, 0.00)
torsion ( -0.335, 0.971, 2.518) ( -0.335, 0.971, 2.518) ( 0.00, 0.00, 0.01)
oop ( -0.020, 0.060, 0.155) ( -0.017, 0.051, 0.132) ( 0.01, 0.05, 0.36)
vdw ( 1.947, -0.339, -2.146) ( 1.947, -0.339, -2.146) ( 0.01, 0.00, 0.00)
electro ( 0.582, -1.781, 0.164) ( 0.582, -1.781, 0.164) ( 0.00, 0.00, 0.00)
13 ( -0.161, 0.206, 0.379) ( -0.135, 0.166, 0.239) ( 0.42, 0.83, 5.33)
bond (-10.578, 16.134, -6.570) (-10.572, 16.139, -6.569) ( 0.06, 0.03, 0.01)
angle ( 3.774, -9.877, 3.575) ( 3.776, -9.875, 3.575) ( 0.06, 0.02, 0.00)
strbnd ( 6.607, 8.014, -1.786) ( 6.607, 8.014, -1.786) ( 0.00, 0.00, 0.00)
torsion ( 0.109, -0.516, -1.612) ( 0.109, -0.516, -1.611) ( 0.00, 0.01, 0.06)
oop ( -0.104, 0.267, 0.810) ( -0.086, 0.220, 0.668) ( 0.18, 1.25, 11.54)
vdw ( 2.473, -10.532, 5.124) ( 2.473, -10.532, 5.124) ( 0.01, 0.00, 0.00)
electro ( -2.443, -3.284, 0.838) ( -2.443, -3.284, 0.838) ( 0.00, 0.00, 0.00)
14 ( -0.003, 0.005, 0.001) ( -0.002, 0.008, -0.001) ( 0.00, 0.00, 0.00)
bond ( 0.027, 1.931, -0.640) ( 0.027, 1.934, -0.640) ( 0.00, 0.18, 0.02)
angle ( -2.454, -0.061, -0.290) ( -2.454, -0.061, -0.290) ( 0.03, 0.00, 0.00)
strbnd ( -0.157, -0.599, 0.177) ( -0.157, -0.599, 0.177) ( 0.00, 0.00, 0.00)
torsion ( 0.008, -0.021, -0.062) ( 0.008, -0.021, -0.062) ( 0.00, 0.00, 0.00)
oop ( -0.002, 0.005, 0.014) ( -0.001, 0.004, 0.011) ( 0.00, 0.00, 0.00)
vdw ( 3.894, -1.054, 0.744) ( 3.894, -1.054, 0.744) ( 0.00, 0.00, 0.00)
electro ( -1.319, -0.195, 0.058) ( -1.319, -0.195, 0.058) ( 0.00, 0.00, 0.00)
15 ( 0.084, -0.049, 0.001) ( 0.085, -0.040, 0.023) ( 0.00, 0.04, 0.00)
bond ( 0.221, -0.141, 0.077) ( 0.224, -0.139, 0.077) ( 0.07, 0.02, 0.00)
angle ( 4.781, 6.809, -1.605) ( 4.781, 6.810, -1.605) ( 0.01, 0.01, 0.00)
strbnd ( -0.896, 1.110, -0.480) ( -0.896, 1.110, -0.480) ( 0.00, 0.00, 0.00)
torsion ( 0.065, -0.159, -0.479) ( 0.065, -0.159, -0.479) ( 0.00, 0.00, 0.01)
oop ( 0.019, -0.046, -0.139) ( 0.016, -0.039, -0.117) ( 0.01, 0.03, 0.30)
vdw ( -4.637, -7.161, 2.713) ( -4.637, -7.161, 2.713) ( 0.00, 0.00, 0.00)
electro ( 0.531, -0.461, -0.087) ( 0.531, -0.461, -0.087) ( 0.00, 0.00, 0.00)
16 ( 0.592, -6.830, 17.259) ( 0.475, -6.321, 15.463) ( 6.92, 7.44, 10.40)
bond ( 11.932, 3.001, 15.852) ( 11.937, 3.005, 15.854) ( 0.04, 0.13, 0.01)
angle ( 23.478, 14.321, -5.626) ( 23.480, 14.322, -5.625) ( 0.01, 0.01, 0.02)
strbnd (-17.338, -10.628, -0.306) (-17.339, -10.629, -0.306) ( 0.01, 0.01, 0.01)
torsion ( 2.180, -3.338, -2.414) ( 2.180, -3.338, -2.413) ( 0.00, 0.00, 0.01)
oop ( 0.730, -6.148, 15.666) ( 0.607, -5.645, 13.868) ( 8.98, 8.18, 11.48)
vdw ( -3.584, -3.576, 0.274) ( -3.584, -3.576, 0.274) ( 0.00, 0.00, 0.00)
electro (-16.806, -0.461, -6.188) (-16.806, -0.461, -6.188) ( 0.00, 0.00, 0.00)
17 ( -0.326, 0.524, 1.534) ( -0.284, 0.447, 1.326) ( 1.35, 4.06, 13.53)
bond ( -1.611, -0.017, 3.957) ( -1.609, -0.012, 3.962) ( 0.12, 0.01, 0.12)
angle ( 6.180, 1.067, -5.100) ( 6.182, 1.069, -5.098) ( 0.03, 0.17, 0.04)
strbnd ( 0.100, -7.392, 3.328) ( 0.099, -7.392, 3.327) ( 0.00, 0.01, 0.03)
torsion ( 0.098, -0.377, 0.788) ( 0.098, -0.377, 0.788) ( 0.00, 0.00, 0.00)
oop ( -0.243, 0.495, 1.264) ( -0.205, 0.412, 1.051) ( 0.93, 4.15, 16.89)
vdw ( -4.964, 6.311, -2.568) ( -4.963, 6.311, -2.568) ( 0.00, 0.00, 0.00)
electro ( 0.114, 0.437, -0.136) ( 0.114, 0.437, -0.136) ( 0.00, 0.00, 0.00)
18 ( 0.022, -0.013, 0.018) ( 0.025, -0.012, 0.017) ( 0.01, 0.00, 0.00)
bond ( 2.427, -1.578, 1.180) ( 2.429, -1.577, 1.181) ( 0.09, 0.06, 0.04)
angle ( 0.938, 1.300, -0.193) ( 0.938, 1.300, -0.193) ( 0.02, 0.03, 0.00)
strbnd ( 0.253, 0.443, -0.086) ( 0.253, 0.443, -0.086) ( 0.00, 0.00, 0.00)
torsion ( -0.194, 0.249, 0.730) ( -0.194, 0.249, 0.731) ( 0.00, 0.00, 0.02)
oop ( -0.004, 0.005, 0.016) ( -0.004, 0.005, 0.014) ( 0.00, 0.00, 0.00)
vdw ( -0.726, 0.545, -1.869) ( -0.726, 0.545, -1.869) ( 0.01, 0.01, 0.00)
electro ( -2.672, -0.977, 0.240) ( -2.672, -0.977, 0.240) ( 0.00, 0.00, 0.00)
19 ( -0.014, 3.511, -4.590) ( 0.033, 3.229, -4.205) ( 0.06, 8.04, 8.38)
bond ( 14.557, -7.075, -16.796) ( 14.561, -7.071, -16.792) ( 0.03, 0.06, 0.03)
angle ( -6.287, 1.336, 9.984) ( -6.284, 1.338, 9.986) ( 0.04, 0.15, 0.02)
strbnd ( -1.105, -2.672, 1.853) ( -1.106, -2.672, 1.852) ( 0.07, 0.04, 0.04)
torsion ( -2.284, 2.619, -3.338) ( -2.284, 2.619, -3.338) ( 0.00, 0.00, 0.00)
oop ( -0.200, 3.236, -4.287) ( -0.160, 2.949, -3.907) ( 0.82, 8.88, 8.84)
vdw ( -0.883, 6.505, 5.249) ( -0.883, 6.505, 5.250) ( 0.01, 0.00, 0.00)
electro ( -3.811, -0.439, 2.744) ( -3.811, -0.439, 2.744) ( 0.00, 0.00, 0.00)
20 ( 1.087, 1.726, -6.160) ( 1.026, 1.634, -5.527) ( 5.62, 5.35, 10.28)
bond ( -3.175, 21.247, -4.289) ( -3.171, 21.251, -4.285) ( 0.12, 0.02, 0.11)
angle ( -1.211, -12.477, 2.194) ( -1.209, -12.475, 2.196) ( 0.17, 0.02, 0.08)
strbnd ( -3.415, -1.229, 2.715) ( -3.416, -1.230, 2.715) ( 0.04, 0.07, 0.01)
torsion ( -0.113, 0.216, 3.410) ( -0.113, 0.216, 3.410) ( 0.00, 0.00, 0.00)
oop ( 0.933, 1.474, -5.351) ( 0.867, 1.376, -4.724) ( 6.12, 6.66, 11.72)
vdw ( 9.608, -0.387, -5.167) ( 9.608, -0.387, -5.167) ( 0.00, 0.01, 0.00)
electro ( -1.539, -7.118, 0.328) ( -1.539, -7.118, 0.328) ( 0.00, 0.00, 0.00)
21 ( 0.043, 0.049, -0.100) ( 0.045, 0.051, -0.100) ( 0.01, 0.01, 0.01)
bond ( 1.613, -1.085, 0.142) ( 1.615, -1.084, 0.142) ( 0.14, 0.10, 0.00)
angle ( -3.259, -5.157, -2.297) ( -3.259, -5.157, -2.296) ( 0.01, 0.01, 0.02)
strbnd ( -0.614, 0.250, -1.435) ( -0.614, 0.250, -1.435) ( 0.00, 0.00, 0.00)
torsion ( 0.131, 0.198, 0.029) ( 0.131, 0.198, 0.029) ( 0.00, 0.00, 0.00)
oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 2.173, 5.843, 3.461) ( 2.173, 5.843, 3.461) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
22 ( -0.097, 0.001, -0.021) ( -0.097, 0.002, -0.017) ( 0.01, 0.00, 0.01)
bond ( -0.285, 1.036, -3.315) ( -0.285, 1.036, -3.312) ( 0.00, 0.03, 0.09)
angle ( 0.181, -1.068, -0.350) ( 0.182, -1.067, -0.350) ( 0.01, 0.05, 0.00)
strbnd ( 0.973, -1.118, 0.103) ( 0.973, -1.118, 0.103) ( 0.00, 0.00, 0.00)
torsion ( 0.253, -0.745, -0.255) ( 0.253, -0.745, -0.255) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.220, 1.896, 3.796) ( -1.220, 1.896, 3.796) ( 0.00, 0.00, 0.00)
electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
23 ( 0.003, -0.104, -0.010) ( 0.007, -0.098, -0.004) ( 0.00, 0.06, 0.01)
bond ( -3.127, -17.812, 3.460) ( -3.123, -17.808, 3.465) ( 0.13, 0.02, 0.13)
183: bond ( -0.083, -1.551, 0.585) ( -0.083, -1.548, 0.586) ( 0.00, 0.21, 0.03)
183: angle ( -2.409, 0.039, -0.237) ( -2.408, 0.039, -0.237) ( 0.03, 0.00, 0.00)
183: strbnd ( 0.317, 2.635, -1.018) ( 0.317, 2.635, -1.018) ( 0.00, 0.00, 0.00)
183: torsion ( -0.335, 0.971, 2.518) ( -0.335, 0.971, 2.518) ( 0.00, 0.00, 0.01)
183: oop ( -0.020, 0.060, 0.155) ( -0.017, 0.051, 0.132) ( 0.01, 0.05, 0.36)
183: vdw ( 1.947, -0.339, -2.146) ( 1.947, -0.339, -2.146) ( 0.01, 0.00, 0.00)
183: electro ( 0.146, -0.445, 0.041) ( 0.146, -0.445, 0.041) ( 0.00, 0.00, 0.00)
183: 13 ( 1.701, 2.579, -0.525) ( 1.727, 2.539, -0.665) ( 1.54, 1.55, 7.37)
183: bond (-10.578, 16.134, -6.570) (-10.572, 16.139, -6.569) ( 0.06, 0.03, 0.01)
183: angle ( 3.774, -9.877, 3.575) ( 3.776, -9.875, 3.575) ( 0.06, 0.02, 0.00)
183: strbnd ( 6.607, 8.014, -1.786) ( 6.607, 8.014, -1.786) ( 0.00, 0.00, 0.00)
183: torsion ( 0.139, -0.606, -1.888) ( 0.139, -0.606, -1.887) ( 0.00, 0.01, 0.06)
183: oop ( -0.104, 0.267, 0.810) ( -0.086, 0.220, 0.668) ( 0.18, 1.25, 11.54)
183: vdw ( 2.473, -10.532, 5.124) ( 2.473, -10.532, 5.124) ( 0.01, 0.00, 0.00)
183: electro ( -0.611, -0.821, 0.209) ( -0.611, -0.821, 0.209) ( 0.00, 0.00, 0.00)
183: 14 ( 0.986, 0.151, -0.043) ( 0.987, 0.154, -0.045) ( 0.11, 0.04, 0.01)
183: bond ( 0.027, 1.931, -0.640) ( 0.027, 1.934, -0.640) ( 0.00, 0.18, 0.02)
183: angle ( -2.454, -0.061, -0.290) ( -2.454, -0.061, -0.290) ( 0.03, 0.00, 0.00)
183: strbnd ( -0.157, -0.599, 0.177) ( -0.157, -0.599, 0.177) ( 0.00, 0.00, 0.00)
183: torsion ( 0.008, -0.021, -0.062) ( 0.008, -0.021, -0.062) ( 0.00, 0.00, 0.00)
183: oop ( -0.002, 0.005, 0.014) ( -0.001, 0.004, 0.011) ( 0.00, 0.00, 0.00)
183: vdw ( 3.894, -1.054, 0.744) ( 3.894, -1.054, 0.744) ( 0.00, 0.00, 0.00)
183: electro ( -0.330, -0.049, 0.015) ( -0.330, -0.049, 0.015) ( 0.00, 0.00, 0.00)
183: 15 ( -0.314, 0.296, 0.066) ( -0.314, 0.306, 0.088) ( 0.02, 0.27, 0.15)
183: bond ( 0.221, -0.141, 0.077) ( 0.224, -0.139, 0.077) ( 0.07, 0.02, 0.00)
183: angle ( 4.781, 6.809, -1.605) ( 4.781, 6.810, -1.605) ( 0.01, 0.01, 0.00)
183: strbnd ( -0.896, 1.110, -0.480) ( -0.896, 1.110, -0.480) ( 0.00, 0.00, 0.00)
183: torsion ( 0.065, -0.159, -0.479) ( 0.065, -0.159, -0.479) ( 0.00, 0.00, 0.01)
183: oop ( 0.019, -0.046, -0.139) ( 0.016, -0.039, -0.117) ( 0.01, 0.03, 0.30)
183: vdw ( -4.637, -7.161, 2.713) ( -4.637, -7.161, 2.713) ( 0.00, 0.00, 0.00)
183: electro ( 0.133, -0.115, -0.022) ( 0.133, -0.115, -0.022) ( 0.00, 0.00, 0.00)
183: 16 ( 12.569, 0.466, 4.456) ( 12.606, 0.357, 4.669) ( 0.29, 5.06, 4.80)
183: bond ( 11.932, 3.001, 15.852) ( 11.937, 3.005, 15.854) ( 0.04, 0.13, 0.01)
183: angle ( 23.478, 14.321, -5.626) ( 23.480, 14.322, -5.625) ( 0.01, 0.01, 0.02)
183: strbnd (-17.338, -10.628, -0.306) (-17.339, -10.629, -0.306) ( 0.01, 0.01, 0.01)
183: torsion ( 2.457, -3.717, -2.036) ( 2.457, -3.717, -2.036) ( 0.00, 0.00, 0.01)
183: oop ( -0.175, 1.180, -2.156) ( -0.144, 1.066, -1.945) ( 0.54, 9.63, 9.80)
183: vdw ( -3.584, -3.576, 0.274) ( -3.584, -3.576, 0.274) ( 0.00, 0.00, 0.00)
183: electro ( -4.202, -0.115, -1.547) ( -4.202, -0.115, -1.547) ( 0.00, 0.00, 0.00)
183: 17 ( -0.127, -0.381, 0.161) ( -0.130, -0.361, 0.202) ( 0.04, 0.77, 0.67)
183: bond ( -1.611, -0.017, 3.957) ( -1.609, -0.012, 3.962) ( 0.12, 0.01, 0.12)
183: angle ( 6.180, 1.067, -5.100) ( 6.182, 1.069, -5.098) ( 0.03, 0.17, 0.04)
183: strbnd ( 0.100, -7.392, 3.328) ( 0.099, -7.392, 3.327) ( 0.00, 0.01, 0.03)
183: torsion ( 0.098, -0.377, 0.788) ( 0.098, -0.377, 0.788) ( 0.00, 0.00, 0.00)
183: oop ( 0.041, -0.083, -0.211) ( 0.034, -0.069, -0.175) ( 0.03, 0.12, 0.75)
183: vdw ( -4.964, 6.311, -2.568) ( -4.963, 6.311, -2.568) ( 0.00, 0.00, 0.00)
183: electro ( 0.029, 0.109, -0.034) ( 0.029, 0.109, -0.034) ( 0.00, 0.00, 0.00)
183: 18 ( 2.026, 0.720, -0.162) ( 2.029, 0.721, -0.163) ( 0.15, 0.06, 0.02)
183: bond ( 2.427, -1.578, 1.180) ( 2.429, -1.577, 1.181) ( 0.09, 0.06, 0.04)
183: angle ( 0.938, 1.300, -0.193) ( 0.938, 1.300, -0.193) ( 0.02, 0.03, 0.00)
183: strbnd ( 0.253, 0.443, -0.086) ( 0.253, 0.443, -0.086) ( 0.00, 0.00, 0.00)
183: torsion ( -0.194, 0.249, 0.730) ( -0.194, 0.249, 0.731) ( 0.00, 0.00, 0.02)
183: oop ( -0.004, 0.005, 0.016) ( -0.004, 0.005, 0.014) ( 0.00, 0.00, 0.00)
183: vdw ( -0.726, 0.545, -1.869) ( -0.726, 0.545, -1.869) ( 0.01, 0.01, 0.00)
183: electro ( -0.668, -0.244, 0.060) ( -0.668, -0.244, 0.060) ( 0.00, 0.00, 0.00)
183: 19 ( 2.870, 0.328, -1.984) ( 2.869, 0.381, -2.042) ( 0.04, 1.74, 2.90)
183: bond ( 14.557, -7.075, -16.796) ( 14.561, -7.071, -16.792) ( 0.03, 0.06, 0.03)
183: angle ( -6.287, 1.336, 9.984) ( -6.284, 1.338, 9.986) ( 0.04, 0.15, 0.02)
183: strbnd ( -1.105, -2.672, 1.853) ( -1.106, -2.672, 1.852) ( 0.07, 0.04, 0.04)
183: torsion ( -2.492, 2.882, -3.676) ( -2.492, 2.882, -3.676) ( 0.00, 0.00, 0.00)
183: oop ( 0.033, -0.539, 0.714) ( 0.027, -0.492, 0.651) ( 0.02, 2.58, 4.51)
183: vdw ( -0.883, 6.505, 5.249) ( -0.883, 6.505, 5.250) ( 0.01, 0.00, 0.00)
183: electro ( -0.953, -0.110, 0.686) ( -0.953, -0.110, 0.686) ( 0.00, 0.00, 0.00)
183: 20 ( 1.141, 5.323, -0.149) ( 1.157, 5.345, -0.248) ( 1.36, 0.42, 1.47)
183: bond ( -3.175, 21.247, -4.289) ( -3.171, 21.251, -4.285) ( 0.12, 0.02, 0.11)
183: angle ( -1.211, -12.477, 2.194) ( -1.209, -12.475, 2.196) ( 0.17, 0.02, 0.08)
183: strbnd ( -3.415, -1.229, 2.715) ( -3.416, -1.230, 2.715) ( 0.04, 0.07, 0.01)
183: torsion ( -0.125, 0.194, 3.424) ( -0.125, 0.195, 3.424) ( 0.00, 0.00, 0.00)
183: oop ( -0.155, -0.246, 0.892) ( -0.144, -0.229, 0.787) ( 0.17, 0.40, 9.32)
183: vdw ( 9.608, -0.387, -5.167) ( 9.608, -0.387, -5.167) ( 0.00, 0.01, 0.00)
183: electro ( -0.385, -1.779, 0.082) ( -0.385, -1.779, 0.082) ( 0.00, 0.00, 0.00)
183: 21 ( -0.002, -0.008, -0.022) ( 0.000, -0.007, -0.021) ( 0.00, 0.00, 0.00)
183: bond ( 1.613, -1.085, 0.142) ( 1.615, -1.084, 0.142) ( 0.14, 0.10, 0.00)
183: angle ( -3.259, -5.157, -2.297) ( -3.259, -5.157, -2.296) ( 0.01, 0.01, 0.02)
183: strbnd ( -0.614, 0.250, -1.435) ( -0.614, 0.250, -1.435) ( 0.00, 0.00, 0.00)
183: torsion ( 0.085, 0.141, 0.107) ( 0.085, 0.141, 0.107) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 2.173, 5.843, 3.461) ( 2.173, 5.843, 3.461) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 22 ( 0.001, 0.003, -0.029) ( 0.002, 0.004, -0.025) ( 0.00, 0.00, 0.01)
183: bond ( -0.285, 1.036, -3.315) ( -0.285, 1.036, -3.312) ( 0.00, 0.03, 0.09)
183: angle ( 0.181, -1.068, -0.350) ( 0.182, -1.067, -0.350) ( 0.01, 0.05, 0.00)
183: strbnd ( 0.973, -1.118, 0.103) ( 0.973, -1.118, 0.103) ( 0.00, 0.00, 0.00)
183: torsion ( 0.351, -0.744, -0.263) ( 0.351, -0.744, -0.263) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -1.220, 1.896, 3.796) ( -1.220, 1.896, 3.796) ( 0.00, 0.00, 0.00)
183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 23 ( -0.564, -2.361, -0.607) ( -0.559, -2.355, -0.601) ( 0.27, 0.24, 0.37)
183: bond ( -3.127, -17.812, 3.460) ( -3.123, -17.808, 3.465) ( 0.13, 0.02, 0.13)
183: angle ( 0.202, 7.188, -7.171) ( 0.204, 7.190, -7.169) ( 0.04, 0.03, 0.02)
183: strbnd ( 3.369, -1.380, -2.585) ( 3.367, -1.380, -2.585) ( 0.04, 0.05, 0.01)
183: torsion ( -0.244, 1.380, 2.916) ( -0.244, 1.381, 2.917) ( 0.00, 0.01, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -0.952, 7.510, 2.573) ( -0.952, 7.510, 2.573) ( 0.00, 0.00, 0.00)
183: electro ( 0.189, 0.752, 0.199) ( 0.189, 0.752, 0.199) ( 0.00, 0.00, 0.00)
183: 24 ( 0.007, -0.018, -0.003) ( 0.008, -0.016, -0.001) ( 0.00, 0.00, 0.00)
183: bond ( 0.060, 1.792, 1.597) ( 0.060, 1.794, 1.599) ( 0.00, 0.10, 0.09)
183: angle ( -3.575, -1.364, 1.663) ( -3.575, -1.363, 1.664) ( 0.02, 0.02, 0.02)
183: strbnd ( -0.521, 0.527, -1.117) ( -0.521, 0.527, -1.117) ( 0.00, 0.00, 0.00)
183: torsion ( 0.187, -0.049, 0.048) ( 0.187, -0.049, 0.048) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 3.856, -0.925, -2.194) ( 3.857, -0.925, -2.194) ( 0.00, 0.00, 0.00)
183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 25 ( -2.189, 0.946, 0.748) ( -2.183, 0.951, 0.754) ( 0.26, 0.50, 0.41)
183: bond (-13.633, 0.941, 12.416) (-13.629, 0.945, 12.421) ( 0.03, 0.39, 0.04)
183: angle ( 2.350, 2.416, -9.408) ( 2.353, 2.418, -9.406) ( 0.09, 0.08, 0.02)
183: strbnd ( 0.055, 4.163, -0.501) ( 0.054, 4.162, -0.502) ( 0.00, 0.03, 0.04)
183: torsion ( 2.065, -2.248, 1.183) ( 2.065, -2.248, 1.183) ( 0.00, 0.00, 0.01)
183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 6.223, -3.991, -2.667) ( 6.223, -3.991, -2.667) ( 0.00, 0.00, 0.00)
183: electro ( 0.752, -0.335, -0.274) ( 0.752, -0.335, -0.274) ( 0.00, 0.00, 0.00)
183: 26 ( -0.004, -0.009, 0.017) ( -0.004, -0.008, 0.020) ( 0.00, 0.00, 0.01)
183: bond ( -0.508, 1.114, -2.671) ( -0.508, 1.115, -2.668) ( 0.01, 0.04, 0.10)
183: angle ( -3.386, -1.138, 0.169) ( -3.386, -1.138, 0.170) ( 0.02, 0.04, 0.00)
183: strbnd ( -0.285, 1.027, 0.757) ( -0.285, 1.027, 0.757) ( 0.00, 0.00, 0.00)
183: torsion ( -0.469, 0.506, 0.301) ( -0.469, 0.506, 0.301) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 4.645, -1.519, 1.461) ( 4.645, -1.518, 1.461) ( 0.00, 0.01, 0.00)
183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: 27 (-12.122, -7.423, -2.247) (-12.117, -7.418, -2.244) ( 0.05, 0.07, 0.13)
183: bond (-15.148, -5.941, -10.039) (-15.143, -5.937, -10.037) ( 0.03, 0.08, 0.02)
183: angle ( -5.200, -8.059, 8.744) ( -5.198, -8.058, 8.745) ( 0.03, 0.02, 0.02)
183: strbnd ( -1.543, -1.202, 1.549) ( -1.544, -1.203, 1.548) ( 0.04, 0.04, 0.03)
183: torsion ( -0.831, 0.963, -3.227) ( -0.831, 0.963, -3.226) ( 0.00, 0.00, 0.00)
183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( 6.577, 4.313, -0.037) ( 6.577, 4.313, -0.037) ( 0.00, 0.00, 0.00)
183: electro ( 4.023, 2.503, 0.763) ( 4.023, 2.503, 0.763) ( 0.00, 0.00, 0.00)
183: 28 ( 0.001, 0.014, -0.042) ( 0.002, 0.015, -0.039) ( 0.00, 0.00, 0.01)
183: bond ( 0.463, -1.202, 2.694) ( 0.464, -1.202, 2.697) ( 0.00, 0.05, 0.10)
183: angle ( 0.035, -0.321, -0.149) ( 0.036, -0.320, -0.149) ( 0.00, 0.01, 0.00)
183: strbnd ( -0.222, -0.567, -1.132) ( -0.222, -0.567, -1.132) ( 0.00, 0.00, 0.00)
183: torsion ( 0.438, -1.586, -0.782) ( 0.438, -1.586, -0.782) ( 0.00, 0.00, 0.00)
183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
183: vdw ( -0.714, 3.690, -0.674) ( -0.714, 3.690, -0.674) ( 0.00, 0.00, 0.00)
225/229 Test #183: test_ffmmff94_5 ..................***Timeout 1500.03 sec
# Testing MMFF94 Force Field...
ok 1 # energy
----------------------------------------------------------------------------------------
VALIDATE GRADIENTS :
ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
----------------------------------------------------------------------------------------
1 ( -2.053, 0.415, -0.337) ( -2.105, 0.368, -0.075) ( 2.53, 1.96, 8.81)
bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02)
angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01)
strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00)
torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03)
oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87)
vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00)
electro ( 0.486, 0.087, 0.038) ( 0.486, 0.087, 0.038) ( 0.00, 0.00, 0.00)
2 ( 0.088, 0.178, 0.659) ( 0.225, 0.295, 0.137) ( 1.20, 2.08, 34.38)
bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04)
angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00)
strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00)
torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03)
oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36)
vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00)
electro ( 0.052, -0.254, -0.057) ( 0.052, -0.254, -0.057) ( 0.00, 0.00, 0.00)
3 ( 0.944, 1.074, 0.464) ( 0.859, 1.006, 0.824) ( 8.03, 6.34, 16.68)
bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02)
angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02)
strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00)
torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05)
oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96)
vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00)
electro ( -0.569, 0.038, -0.166) ( -0.569, 0.038, -0.166) ( 0.00, 0.00, 0.00)
4 ( 0.427, -1.622, -0.238) ( 0.436, -1.613, -0.247) ( 0.36, 0.57, 0.21)
bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03)
angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02)
strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00)
torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07)
oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09)
vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00)
electro ( 0.349, 0.071, -0.029) ( 0.349, 0.071, -0.029) ( 0.00, 0.00, 0.00)
5 ( -6.203, 2.397, 1.174) ( -6.193, 2.403, 1.165) ( 0.15, 0.28, 0.83)
bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01)
angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00)
strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01)
torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04)
oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09)
vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00)
electro ( -0.343, 0.567, -0.136) ( -0.343, 0.567, -0.136) ( 0.00, 0.00, 0.00)
6 ( 1.625, -1.131, -0.206) ( 1.645, -1.109, -0.266) ( 1.28, 1.91, 1.23)
bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03)
angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02)
strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00)
torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05)
oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38)
vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00)
electro ( -0.144, 0.140, 0.062) ( -0.144, 0.140, 0.062) ( 0.00, 0.00, 0.00)
7 ( -1.018, -0.292, -0.300) ( -1.008, -0.282, -0.315) ( 0.96, 0.31, 0.44)
bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02)
angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02)
strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03)
torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00)
oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23)
vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00)
electro ( 0.448, -0.945, -0.018) ( 0.448, -0.945, -0.018) ( 0.00, 0.00, 0.00)
8 ( -1.004, 2.236, 0.069) ( -1.034, 2.210, 0.203) ( 3.05, 1.13, 0.92)
bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04)
angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00)
strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00)
torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01)
oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89)
vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00)
electro ( 0.013, -0.285, 0.000) ( 0.013, -0.285, 0.000) ( 0.00, 0.00, 0.00)
9 ( 0.351, -0.939, 0.203) ( 0.357, -0.933, 0.209) ( 0.20, 0.53, 0.11)
bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10)
angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03)
strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02)
torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00)
electro ( 0.040, -0.039, -0.079) ( 0.040, -0.039, -0.079) ( 0.00, 0.00, 0.00)
10 ( 0.625, -1.053, -0.035) ( 0.652, -1.028, -0.117) ( 1.68, 2.30, 0.29)
bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13)
angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03)
strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02)
torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01)
oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06)
vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00)
electro ( -0.080, -0.003, -0.041) ( -0.080, -0.003, -0.041) ( 0.00, 0.00, 0.00)
11 ( -0.026, -0.445, -0.490) ( -0.012, -0.431, -0.525) ( 0.04, 0.66, 1.67)
bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40)
angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01)
strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02)
torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01)
oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84)
vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00)
electro ( 0.189, 0.026, 0.145) ( 0.189, 0.026, 0.145) ( 0.00, 0.00, 0.00)
12 ( 0.717, -9.657, 1.652) ( 0.730, -9.654, 1.624) ( 0.90, 0.03, 1.69)
bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02)
angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00)
strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00)
torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01)
oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42)
vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00)
electro ( 0.012, -0.260, 0.065) ( 0.012, -0.260, 0.065) ( 0.00, 0.00, 0.00)
13 ( 2.460, -6.087, 1.095) ( 2.467, -6.080, 1.098) ( 0.27, 0.12, 0.31)
bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01)
angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00)
strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00)
torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02)
oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00)
vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00)
electro ( 0.099, 0.153, -0.002) ( 0.099, 0.153, -0.002) ( 0.00, 0.00, 0.00)
14 ( -0.730, -2.358, 0.160) ( -0.723, -2.352, 0.165) ( 0.49, 0.28, 0.07)
bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02)
angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00)
strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00)
torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01)
oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00)
vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00)
electro ( -0.202, 0.073, -0.025) ( -0.202, 0.073, -0.025) ( 0.00, 0.00, 0.00)
15 ( 2.261, -0.162, 0.226) ( 2.268, -0.156, 0.225) ( 0.30, 0.10, 0.02)
bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01)
angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00)
strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00)
torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01)
oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00)
vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00)
electro ( 0.256, -0.023, 0.038) ( 0.256, -0.023, 0.038) ( 0.00, 0.00, 0.00)
16 ( 12.486, 1.008, 1.043) ( 12.490, 1.019, 1.066) ( 0.04, 1.05, 2.16)
bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03)
angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00)
strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00)
torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01)
oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13)
vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00)
electro ( -0.038, 0.307, -0.033) ( -0.038, 0.307, -0.033) ( 0.00, 0.00, 0.00)
17 (-13.149, 41.872, -7.596) (-13.137, 41.873, -7.641) ( 0.08, 0.00, 0.59)
bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02)
angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00)
strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00)
torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02)
oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03)
vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00)
electro ( -0.100, -0.286, -0.023) ( -0.100, -0.286, -0.023) ( 0.00, 0.00, 0.00)
18 ( 44.495, -1.551, 2.301) ( 44.490, -1.525, 2.423) ( 0.01, 1.69, 5.31)
bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01)
angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01)
strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00)
torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06)
oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85)
vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00)
electro ( -0.078, 0.101, -0.023) ( -0.078, 0.101, -0.023) ( 0.00, 0.00, 0.00)
19 ( 69.047, 18.195, -0.422) ( 69.073, 18.159, -0.719) ( 0.04, 0.20, 12.52)
bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01)
angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00)
strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00)
torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03)
oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40)
vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00)
electro ( -0.186, -0.044, 0.051) ( -0.186, -0.044, 0.051) ( 0.00, 0.00, 0.00)
20 (-66.666, 1.027, -3.814) (-66.673, 1.059, -3.645) ( 0.01, 3.11, 4.42)
bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02)
angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02)
strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00)
torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03)
oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41)
vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00)
electro ( 0.371, -0.228, 0.325) ( 0.371, -0.228, 0.325) ( 0.00, 0.00, 0.00)
21 (-41.992, -33.111, 1.581) (-41.994, -33.087, 1.701) ( 0.00, 0.07, 7.60)
bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02)
angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01)
strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01)
torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00)
oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29)
vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00)
electro ( -1.339, -0.127, 0.128) ( -1.339, -0.127, 0.128) ( 0.00, 0.00, 0.00)
22 (-10.516, 3.652, -0.202) (-10.513, 3.656, -0.202) ( 0.02, 0.11, 0.01)
bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01)
angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01)
strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00)
torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00)
oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00)
electro ( 2.494, -0.076, -0.023) ( 2.494, -0.076, -0.023) ( 0.00, 0.00, 0.00)
23 ( 1.691, 0.137, 0.101) ( 1.691, 0.137, 0.111) ( 0.01, 0.00, 0.10)
bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03)
angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00)
strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00)
torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00)
oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06)
vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00)
electro ( -0.200, -0.165, -0.054) ( -0.200, -0.165, -0.054) ( 0.00, 0.00, 0.00)
24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05)
bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00)
angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02)
strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00)
torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00)
electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10)
bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00)
angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01)
strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00)
torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02)
bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11)
angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00)
strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00)
torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01)
bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00)
angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02)
strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00)
torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01)
bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00)
angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00)
strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00)
torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03)
bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02)
angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01)
strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00)
torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00)
electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03)
bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16)
angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01)
strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00)
torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01)
bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09)
angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01)
strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00)
torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00)
oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00)
electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01)
bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00)
angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02)
strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00)
torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00)
electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02)
bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20)
angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00)
strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00)
torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02)
bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16)
angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01)
strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00)
torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
35 ( 1.245, -1.321, 0.243) ( 1.246, -1.318, 0.245) ( 0.14, 0.22, 0.04)
bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00)
angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00)
strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00)
torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00)
oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00)
vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00)
electro ( 0.168, 0.031, 0.005) ( 0.168, 0.031, 0.005) ( 0.00, 0.00, 0.00)
36 ( -2.391, 0.421, -0.415) ( -2.388, 0.421, -0.415) ( 0.15, 0.03, 0.01)
bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01)
angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00)
strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00)
torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00)
oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00)
vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00)
electro ( 0.194, -0.038, 0.022) ( 0.194, -0.038, 0.022) ( 0.00, 0.00, 0.00)
37 ( -1.434, 2.065, -0.475) ( -1.433, 2.068, -0.473) ( 0.07, 0.16, 0.09)
bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01)
angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00)
strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00)
torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00)
oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00)
vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00)
electro ( -0.004, -0.149, 0.017) ( -0.004, -0.149, 0.017) ( 0.00, 0.00, 0.00)
38 ( 1.261, -0.145, 0.322) ( 1.263, -0.142, 0.326) ( 0.13, 0.04, 0.10)
bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00)
angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00)
strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00)
torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01)
oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00)
vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00)
electro ( -0.324, 0.454, -0.114) ( -0.324, 0.454, -0.114) ( 0.00, 0.00, 0.00)
39 ( 8.893, -15.193, 1.966) ( 8.900, -15.196, 1.907) ( 0.09, 0.02, 2.99)
bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01)
angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00)
strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00)
torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02)
oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50)
vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00)
electro ( -1.565, 0.871, -0.073) ( -1.565, 0.871, -0.073) ( 0.00, 0.00, 0.00)
ok 2 # gradients
ok 3 # energy
----------------------------------------------------------------------------------------
VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr
ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
----------------------------------------------------------------------------------------
1 ( 1.985, 1.075, 0.562) ( 1.994, 1.082, 0.564) ( 0.43, 0.62, 0.10)
bond ( 5.237, 0.172, 1.390) ( 5.245, 0.178, 1.391) ( 0.15, 0.09, 0.04)
angle ( -3.469, 1.277, -0.875) ( -3.468, 1.279, -0.875) ( 0.03, 0.14, 0.01)
strbnd ( 1.478, 0.534, 0.407) ( 1.477, 0.533, 0.407) ( 0.04, 0.03, 0.00)
torsion ( -0.001, -0.000, 0.002) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.604, -0.435, -0.173) ( -0.604, -0.435, -0.173) ( 0.00, 0.00, 0.00)
electro ( -0.656, -0.472, -0.188) ( -0.656, -0.472, -0.188) ( 0.00, 0.00, 0.00)
2 ( -0.035, 0.614, -0.000) ( -0.026, 0.621, 0.002) ( 0.03, 0.42, 0.00)
bond ( -4.097, 4.193, -0.946) ( -4.089, 4.199, -0.946) ( 0.20, 0.13, 0.06)
angle ( 6.070, -3.235, 1.494) ( 6.071, -3.233, 1.494) ( 0.02, 0.06, 0.02)
strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00)
torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00)
vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
3 ( 0.889, 0.122, 0.242) ( 0.890, 0.124, 0.242) ( 0.13, 0.03, 0.01)
bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00)
angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00)
strbnd ( -0.382, -0.759, -0.125) ( -0.382, -0.759, -0.125) ( 0.00, 0.00, 0.00)
torsion ( -0.001, -0.000, 0.003) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.717, -0.020, -0.190) ( -0.717, -0.020, -0.190) ( 0.00, 0.00, 0.00)
electro ( -0.275, 0.006, -0.072) ( -0.275, 0.006, -0.072) ( 0.00, 0.00, 0.00)
4 ( 0.533, -0.554, 0.119) ( 0.534, -0.551, 0.119) ( 0.07, 0.16, 0.00)
bond ( 1.259, -2.407, 0.256) ( 1.260, -2.404, 0.256) ( 0.06, 0.12, 0.00)
angle ( 2.423, 1.342, 0.683) ( 2.423, 1.343, 0.683) ( 0.02, 0.01, 0.00)
strbnd ( -0.083, 0.405, -0.009) ( -0.083, 0.405, -0.009) ( 0.00, 0.00, 0.00)
torsion ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00)
vdw ( -2.868, -0.122, -0.761) ( -2.868, -0.122, -0.761) ( 0.00, 0.00, 0.00)
electro ( -0.198, 0.228, -0.045) ( -0.198, 0.228, -0.045) ( 0.00, 0.00, 0.00)
5 ( -1.377, -1.164, -0.402) ( -1.376, -1.161, -0.402) ( 0.09, 0.26, 0.01)
bond ( -0.396, 0.799, -0.079) ( -0.395, 0.802, -0.079) ( 0.03, 0.24, 0.00)
angle ( -2.535, -1.318, -0.711) ( -2.535, -1.318, -0.711) ( 0.02, 0.01, 0.00)
strbnd ( 0.514, -0.809, 0.110) ( 0.514, -0.809, 0.110) ( 0.00, 0.00, 0.00)
torsion ( 0.000, 0.000, -0.002) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.567, -0.187, 0.144) ( 0.567, -0.187, 0.144) ( 0.00, 0.00, 0.00)
electro ( 0.472, 0.351, 0.136) ( 0.472, 0.351, 0.136) ( 0.00, 0.00, 0.00)
6 ( -2.292, -0.999, -0.620) ( -2.286, -0.988, -0.619) ( 0.27, 1.07, 0.09)
bond ( -3.396, -4.839, -1.050) ( -3.390, -4.829, -1.049) ( 0.15, 0.21, 0.05)
angle ( -3.250, 2.439, -0.769) ( -3.249, 2.440, -0.768) ( 0.03, 0.02, 0.06)
strbnd ( 0.484, 0.974, 0.159) ( 0.484, 0.974, 0.159) ( 0.00, 0.00, 0.00)
torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00)
electro ( 0.894, 0.243, 0.244) ( 0.894, 0.243, 0.244) ( 0.00, 0.00, 0.00)
7 ( 0.265, 0.865, 0.092) ( 0.269, 0.873, 0.093) ( 0.11, 0.67, 0.01)
bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00)
angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00)
strbnd ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00)
electro ( -0.237, -0.356, -0.074) ( -0.237, -0.356, -0.074) ( 0.00, 0.00, 0.00)
ok 4 # gradients
ok 5 # energy
----------------------------------------------------------------------------------------
VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr
ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
----------------------------------------------------------------------------------------
1 ( 0.639, 0.075, -0.164) ( 0.645, 0.078, -0.160) ( 0.33, 0.02, 0.07)
bond ( 4.786, 0.643, -1.120) ( 4.790, 0.648, -1.116) ( 0.08, 0.30, 0.40)
angle ( -4.248, -1.205, 2.065) ( -4.246, -1.204, 2.067) ( 0.04, 0.13, 0.09)
strbnd ( 1.309, 0.175, -0.296) ( 1.308, 0.175, -0.297) ( 0.05, 0.01, 0.02)
torsion ( 0.038, -0.180, 0.270) ( 0.038, -0.180, 0.270) ( 0.00, 0.00, 0.00)
oop ( -0.000, 0.019, 0.011) ( -0.000, 0.016, 0.009) ( 0.00, 0.01, 0.00)
vdw ( -0.992, 0.534, -0.937) ( -0.992, 0.534, -0.937) ( 0.00, 0.00, 0.00)
electro ( -0.255, 0.090, -0.157) ( -0.255, 0.090, -0.157) ( 0.00, 0.00, 0.00)
2 ( 0.112, -0.042, 0.049) ( 0.120, -0.042, 0.054) ( 0.08, 0.00, 0.03)
bond ( -6.313, 3.829, -6.633) ( -6.307, 3.832, -6.625) ( 0.09, 0.07, 0.12)
angle ( 14.795, 1.490, -2.461) ( 14.798, 1.491, -2.460) ( 0.02, 0.05, 0.06)
strbnd ( -8.362, -5.365, 9.214) ( -8.362, -5.366, 9.212) ( 0.01, 0.01, 0.02)
torsion ( -0.008, -0.021, -0.086) ( -0.008, -0.021, -0.086) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.026, 0.015) ( 0.000, 0.022, 0.012) ( 0.00, 0.01, 0.00)
vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
3 ( -2.634, 4.586, -7.960) ( -2.632, 4.583, -7.958) ( 0.10, 0.07, 0.03)
bond ( -1.795, -1.762, 3.022) ( -1.793, -1.760, 3.028) ( 0.11, 0.11, 0.18)
angle ( -8.883, 2.272, -3.938) ( -8.882, 2.272, -3.938) ( 0.01, 0.00, 0.00)
strbnd ( 5.080, 5.487, -9.440) ( 5.080, 5.487, -9.440) ( 0.00, 0.00, 0.00)
torsion ( 0.000, -0.052, -0.030) ( 0.000, -0.052, -0.030) ( 0.00, 0.00, 0.00)
oop ( -0.000, 0.025, 0.014) ( -0.000, 0.020, 0.012) ( 0.00, 0.01, 0.00)
vdw ( 2.113, 0.148, -0.250) ( 2.113, 0.148, -0.250) ( 0.00, 0.00, 0.00)
electro ( 0.850, -1.532, 2.661) ( 0.850, -1.532, 2.661) ( 0.00, 0.00, 0.00)
4 ( -0.053, -0.027, 0.018) ( -0.044, 0.028, 0.054) ( 0.05, 0.15, 0.06)
bond ( 1.797, -0.285, 0.335) ( 1.804, -0.284, 0.341) ( 0.39, 0.05, 0.18)
angle ( -6.314, 1.453, -2.828) ( -6.313, 1.453, -2.827) ( 0.03, 0.02, 0.04)
strbnd ( 0.607, -1.012, 1.791) ( 0.607, -1.012, 1.791) ( 0.01, 0.01, 0.02)
torsion ( 0.002, 0.484, 0.279) ( 0.002, 0.484, 0.279) ( 0.00, 0.02, 0.00)
oop ( 0.001, -0.313, -0.179) ( 0.001, -0.260, -0.148) ( 0.00, 1.66, 0.54)
vdw ( 3.855, -0.353, 0.619) ( 3.855, -0.353, 0.619) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
5 ( -0.729, -1.632, 2.845) ( -0.727, -1.654, 2.835) ( 0.10, 1.35, 0.35)
bond ( -2.157, -2.229, 3.948) ( -2.156, -2.228, 3.951) ( 0.04, 0.04, 0.08)
angle ( -0.484, 0.182, -0.161) ( -0.483, 0.182, -0.161) ( 0.03, 0.00, 0.00)
strbnd ( 0.577, 0.505, -0.902) ( 0.577, 0.505, -0.902) ( 0.00, 0.00, 0.00)
torsion ( -0.003, -0.213, -0.121) ( -0.003, -0.213, -0.121) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.125, 0.071) ( 0.000, 0.102, 0.058) ( 0.00, 0.29, 0.09)
vdw ( 1.088, -0.556, 0.972) ( 1.088, -0.556, 0.972) ( 0.00, 0.00, 0.00)
electro ( 0.249, 0.553, -0.960) ( 0.249, 0.553, -0.960) ( 0.00, 0.00, 0.00)
6 ( 2.555, -2.666, 4.624) ( 2.560, -2.683, 4.614) ( 0.20, 0.63, 0.20)
bond ( 3.250, 0.122, -0.167) ( 3.255, 0.122, -0.167) ( 0.15, 0.00, 0.00)
angle ( 0.458, -3.605, 6.307) ( 0.458, -3.605, 6.308) ( 0.00, 0.00, 0.01)
strbnd ( -0.266, -0.042, 0.065) ( -0.266, -0.042, 0.065) ( 0.00, 0.00, 0.00)
torsion ( 0.001, -0.156, -0.091) ( 0.001, -0.156, -0.091) ( 0.00, 0.00, 0.00)
oop ( -0.001, 0.118, 0.067) ( -0.001, 0.101, 0.058) ( 0.00, 0.20, 0.07)
vdw ( -0.044, 0.008, -0.015) ( -0.044, 0.008, -0.015) ( 0.00, 0.00, 0.00)
electro ( -0.845, 0.890, -1.543) ( -0.845, 0.890, -1.543) ( 0.00, 0.00, 0.00)
7 ( -0.050, -0.182, 0.030) ( -0.049, -0.179, 0.030) ( 0.00, 0.06, 0.00)
bond ( 0.021, 0.069, -0.002) ( 0.021, 0.073, -0.002) ( 0.00, 0.02, 0.00)
angle ( 1.553, -0.437, 0.860) ( 1.553, -0.437, 0.860) ( 0.03, 0.00, 0.04)
strbnd ( 0.368, 0.645, -0.047) ( 0.368, 0.645, -0.047) ( 0.00, 0.00, 0.00)
torsion ( -0.015, 0.001, -0.149) ( -0.015, 0.001, -0.149) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.977, -0.460, -0.633) ( -1.977, -0.460, -0.633) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
8 ( -0.053, 0.067, 0.183) ( -0.052, 0.068, 0.186) ( 0.00, 0.01, 0.05)
bond ( 0.017, -0.029, -0.055) ( 0.018, -0.028, -0.053) ( 0.00, 0.00, 0.01)
angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01)
strbnd ( 0.370, -0.276, -0.582) ( 0.370, -0.276, -0.582) ( 0.00, 0.00, 0.00)
torsion ( -0.016, 0.130, -0.075) ( -0.016, 0.130, -0.075) ( 0.00, 0.00, 0.00)
oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.992, 0.775, 0.081) ( -1.992, 0.775, 0.081) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
9 ( 0.179, -0.202, 0.342) ( 0.180, -0.201, 0.344) ( 0.02, 0.02, 0.08)
bond ( 0.367, -0.375, 0.641) ( 0.368, -0.374, 0.643) ( 0.02, 0.03, 0.13)
angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01)
strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00)
torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
ok 6 # gradients
ok 7 # energy
----------------------------------------------------------------------------------------
VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr
ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
----------------------------------------------------------------------------------------
1 ( 2.140, -0.166, 0.754) ( 2.145, -0.160, 0.760) ( 0.24, 0.10, 0.43)
bond ( -4.893, 2.856, -3.005) ( -4.889, 2.861, -3.000) ( 0.09, 0.16, 0.15)
angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06)
strbnd ( 0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04)
torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00)
electro ( -0.570, 0.183, -0.250) ( -0.570, 0.183, -0.250) ( 0.00, 0.00, 0.00)
2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62)
bond ( 7.306, -2.470, 3.157) ( 7.312, -2.468, 3.158) ( 0.07, 0.08, 0.02)
angle ( 2.892, 8.647, -4.003) ( 2.893, 8.648, -4.002) ( 0.01, 0.02, 0.01)
strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00)
torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01)
oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48)
vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02)
bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00)
angle ( -5.704, 0.511, -1.299) ( -5.703, 0.511, -1.299) ( 0.01, 0.00, 0.04)
strbnd ( -0.435, 0.449, -0.226) ( -0.435, 0.449, -0.226) ( 0.00, 0.00, 0.00)
torsion ( -0.156, -0.037, 0.231) ( -0.156, -0.037, 0.231) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 6.326, -2.115, 0.844) ( 6.326, -2.115, 0.844) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
4 ( -0.154, -0.035, 0.283) ( -0.151, -0.034, 0.284) ( 0.04, 0.00, 0.03)
bond ( -0.518, -0.212, 0.225) ( -0.515, -0.211, 0.226) ( 0.13, 0.01, 0.01)
angle ( 0.309, -0.045, 0.666) ( 0.310, -0.044, 0.666) ( 0.01, 0.00, 0.03)
strbnd ( -0.108, 0.417, -0.398) ( -0.108, 0.418, -0.398) ( 0.00, 0.00, 0.00)
torsion ( -0.012, -0.211, -0.225) ( -0.012, -0.211, -0.225) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.175, 0.014, 0.016) ( 0.175, 0.014, 0.016) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
5 ( -0.220, -0.180, -0.107) ( -0.219, -0.179, -0.104) ( 0.01, 0.01, 0.04)
bond ( 0.005, -0.076, -0.456) ( 0.005, -0.076, -0.453) ( 0.00, 0.00, 0.15)
angle ( -1.188, -0.996, 0.154) ( -1.187, -0.996, 0.154) ( 0.05, 0.05, 0.00)
strbnd ( -0.441, 0.249, -0.473) ( -0.441, 0.249, -0.473) ( 0.00, 0.00, 0.00)
torsion ( 0.429, 0.568, -0.091) ( 0.429, 0.568, -0.091) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.975, 0.076, 0.758) ( 0.975, 0.076, 0.758) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
6 ( 0.815, 1.141, -0.215) ( 0.856, 1.101, -0.316) ( 3.35, 3.49, 2.17)
bond ( -0.770, -0.798, 0.110) ( -0.761, -0.793, 0.112) ( 0.74, 0.41, 0.02)
angle ( -6.533, -4.058, -0.587) ( -6.531, -4.056, -0.587) ( 0.02, 0.05, 0.02)
strbnd ( 13.048, 4.199, 2.149) ( 13.046, 4.199, 2.149) ( 0.02, 0.01, 0.01)
torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01)
oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20)
vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
7 ( -2.349, 0.240, -0.842) ( -2.356, 0.262, -0.794) ( 0.32, 0.54, 4.02)
bond ( -1.232, 0.565, -0.626) ( -1.226, 0.566, -0.625) ( 0.52, 0.08, 0.10)
angle ( -0.414, -0.699, 0.179) ( -0.414, -0.698, 0.179) ( 0.01, 0.04, 0.00)
strbnd ( -1.351, 0.487, -0.628) ( -1.351, 0.487, -0.628) ( 0.01, 0.00, 0.00)
torsion ( -0.063, 0.092, 0.208) ( -0.063, 0.092, 0.208) ( 0.00, 0.00, 0.00)
oop ( 0.065, -0.095, -0.213) ( 0.051, -0.074, -0.167) ( 0.09, 0.19, 0.98)
vdw ( -0.079, 0.007, -0.027) ( -0.079, 0.007, -0.027) ( 0.00, 0.00, 0.00)
electro ( 0.727, -0.117, 0.266) ( 0.727, -0.117, 0.266) ( 0.00, 0.00, 0.00)
8 ( 0.435, -0.189, 0.589) ( 0.427, -0.172, 0.621) ( 0.38, 0.32, 1.92)
bond ( 0.028, -0.862, 0.394) ( 0.028, -0.860, 0.395) ( 0.00, 0.24, 0.02)
angle ( 8.772, 1.272, 2.136) ( 8.772, 1.272, 2.136) ( 0.01, 0.00, 0.00)
strbnd ( -0.253, 1.856, -0.912) ( -0.253, 1.856, -0.912) ( 0.00, 0.00, 0.00)
torsion ( 0.061, -0.089, -0.197) ( 0.061, -0.089, -0.197) ( 0.00, 0.00, 0.00)
oop ( 0.065, -0.096, -0.213) ( 0.055, -0.081, -0.181) ( 0.06, 0.14, 0.68)
vdw ( -8.081, -2.204, -0.604) ( -8.081, -2.204, -0.604) ( 0.00, 0.00, 0.00)
electro ( -0.157, -0.066, -0.016) ( -0.157, -0.066, -0.016) ( 0.00, 0.00, 0.00)
ok 8 # gradients
ok 9 # energy
----------------------------------------------------------------------------------------
VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr
ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
----------------------------------------------------------------------------------------
1 ( 6.021, -8.841, 15.336) ( 6.025, -8.837, 15.339) ( 0.07, 0.04, 0.02)
bond ( 13.697, -19.381, 33.622) ( 13.700, -19.379, 33.624) ( 0.02, 0.02, 0.01)
angle ( -4.188, 5.759, -9.944) ( -4.187, 5.761, -9.942) ( 0.03, 0.02, 0.02)
strbnd ( -3.294, 4.646, -8.104) ( -3.295, 4.645, -8.105) ( 0.02, 0.01, 0.01)
torsion ( -0.194, 0.135, -0.238) ( -0.194, 0.135, -0.238) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
2 ( -9.933, -2.704, 4.639) ( -9.929, -2.699, 4.644) ( 0.04, 0.19, 0.11)
bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00)
angle ( -5.431, -2.186, 3.739) ( -5.429, -2.184, 3.741) ( 0.03, 0.08, 0.04)
strbnd ( 4.098, -2.031, 3.530) ( 4.097, -2.031, 3.529) ( 0.04, 0.02, 0.01)
torsion ( 0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
3 ( 3.813, 8.396, 5.795) ( 3.819, 8.400, 5.800) ( 0.14, 0.05, 0.09)
bond ( 4.362, 12.392, -0.017) ( 4.366, 12.395, -0.013) ( 0.09, 0.03, 0.01)
angle ( 3.888, 4.351, 3.744) ( 3.890, 4.353, 3.746) ( 0.05, 0.04, 0.04)
strbnd ( 0.568, -4.531, 3.529) ( 0.568, -4.532, 3.529) ( 0.03, 0.03, 0.01)
torsion ( 0.479, -0.170, 0.882) ( 0.479, -0.170, 0.882) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
4 ( 3.726, -9.185, -4.409) ( 3.731, -9.180, -4.405) ( 0.14, 0.05, 0.09)
bond ( 4.377, -6.197, -10.754) ( 4.381, -6.194, -10.751) ( 0.09, 0.06, 0.03)
angle ( 3.836, -5.397, -1.958) ( 3.837, -5.396, -1.956) ( 0.05, 0.03, 0.09)
strbnd ( 0.555, -0.774, 5.727) ( 0.555, -0.774, 5.725) ( 0.03, 0.04, 0.02)
torsion ( 0.478, -0.675, 0.585) ( 0.478, -0.675, 0.585) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
5 ( -2.313, 28.066, 0.105) ( -2.312, 28.068, 0.106) ( 0.04, 0.01, 0.01)
bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00)
angle ( 1.760, 0.623, -0.007) ( 1.760, 0.623, -0.006) ( 0.03, 0.00, 0.00)
strbnd ( -1.908, -0.349, 0.000) ( -1.908, -0.349, 0.000) ( 0.00, 0.00, 0.00)
torsion ( -0.000, -0.000, 0.152) ( 0.000, 0.000, 0.152) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
6 ( -9.233, -13.275, 23.034) ( -9.232, -13.274, 23.036) ( 0.01, 0.01, 0.01)
bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01)
angle ( 1.828, -0.303, 0.571) ( 1.829, -0.302, 0.572) ( 0.02, 0.01, 0.01)
strbnd ( -1.910, 0.171, -0.295) ( -1.910, 0.171, -0.295) ( 0.00, 0.00, 0.00)
torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
7 ( -2.162, -14.129, -24.316) ( -2.161, -14.129, -24.314) ( 0.04, 0.01, 0.01)
bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01)
angle ( 1.840, -0.299, -0.578) ( 1.840, -0.299, -0.578) ( 0.02, 0.01, 0.01)
strbnd ( -1.909, 0.172, 0.297) ( -1.909, 0.172, 0.297) ( 0.00, 0.00, 0.00)
torsion ( -0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
8 ( 27.568, -1.841, -1.569) ( 27.570, -1.840, -1.569) ( 0.01, 0.04, 0.04)
bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00)
angle ( 0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00)
strbnd ( 0.304, 1.915, -0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00)
torsion ( -0.000, -0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
9 (-11.584, 11.851, 21.981) (-11.583, 11.852, 21.983) ( 0.01, 0.01, 0.01)
bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01)
angle ( -0.885, -1.619, 0.574) ( -0.885, -1.619, 0.574) ( 0.03, 0.02, 0.01)
strbnd ( 0.798, 1.743, -0.296) ( 0.798, 1.743, -0.296) ( 0.00, 0.00, 0.00)
torsion ( -0.382, 0.135, -0.234) ( -0.382, 0.135, -0.234) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
10 (-10.930, 9.420, -22.678) (-10.929, 9.421, -22.676) ( 0.01, 0.01, 0.01)
bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01)
angle ( -0.882, -1.631, -0.581) ( -0.882, -1.630, -0.581) ( 0.03, 0.02, 0.01)
strbnd ( 0.799, 1.742, 0.299) ( 0.799, 1.742, 0.299) ( 0.00, 0.00, 0.00)
torsion ( 0.001, -0.000, -0.001) ( 0.001, -0.000, -0.001) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
11 ( 27.570, 2.262, 0.809) ( 27.573, 2.263, 0.809) ( 0.01, 0.03, 0.05)
bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00)
angle ( 0.001, 0.926, 1.618) ( 0.001, 0.926, 1.618) ( 0.00, 0.04, 0.03)
strbnd ( 0.305, -0.958, -1.660) ( 0.305, -0.958, -1.660) ( 0.00, 0.00, 0.00)
torsion ( -0.000, 0.407, -0.235) ( -0.000, 0.407, -0.235) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
12 (-10.972, 14.917, -19.519) (-10.971, 14.918, -19.517) ( 0.01, 0.01, 0.01)
bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01)
angle ( -0.889, 1.308, 1.118) ( -0.889, 1.309, 1.119) ( 0.03, 0.03, 0.02)
strbnd ( 0.798, -1.129, -1.364) ( 0.798, -1.129, -1.364) ( 0.00, 0.00, 0.00)
torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
13 (-11.601, -24.965, 0.763) (-11.600, -24.963, 0.763) ( 0.01, 0.01, 0.05)
bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00)
angle ( -0.888, 0.315, 1.704) ( -0.887, 0.315, 1.705) ( 0.03, 0.00, 0.03)
strbnd ( 0.799, -0.614, -1.659) ( 0.799, -0.614, -1.659) ( 0.00, 0.00, 0.00)
torsion ( -0.381, 0.135, -0.233) ( -0.381, 0.135, -0.233) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
ok 10 # gradients
ok 11 # energy
----------------------------------------------------------------------------------------
VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr
ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
----------------------------------------------------------------------------------------
1 (-94.849, 134.077, -232.261) (-94.840, 134.085, -232.257) ( 0.01, 0.01, 0.00)
bond (-98.615, 139.541, -241.698) (-98.607, 139.548, -241.694) ( 0.01, 0.01, 0.00)
angle (-17.077, 24.042, -41.606) (-17.076, 24.043, -41.605) ( 0.01, 0.00, 0.00)
strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00)
torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20)
bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00)
angle ( -7.067, -9.049, 15.613) ( -7.066, -9.047, 15.614) ( 0.02, 0.02, 0.01)
strbnd (-54.347, 8.796, -15.254) (-54.349, 8.796, -15.255) ( 0.00, 0.00, 0.00)
torsion ( -0.000, 0.001, -0.000) ( 0.000, 0.001, -0.000) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
3 (-92.994, -251.370, -1.993) (-92.989, -251.361, -1.989) ( 0.01, 0.00, 0.20)
bond (-108.221, -305.529, -0.016) (-108.218, -305.520, -0.013) ( 0.00, 0.00, 0.00)
angle ( 10.871, 3.619, 15.618) ( 10.872, 3.621, 15.619) ( 0.01, 0.04, 0.01)
strbnd ( 9.840, 54.186, -15.254) ( 9.840, 54.184, -15.254) ( 0.00, 0.00, 0.00)
torsion ( 0.001, -0.000, 0.003) ( 0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
4 (-92.879, 127.455, 216.653) (-92.874, 127.461, 216.661) ( 0.01, 0.00, 0.00)
bond (-107.982, 152.791, 264.561) (-107.978, 152.795, 264.568) ( 0.00, 0.00, 0.00)
angle ( 10.825, -15.317, 4.617) ( 10.827, -15.315, 4.619) ( 0.01, 0.01, 0.03)
strbnd ( 9.798, -13.878, -54.515) ( 9.798, -13.878, -54.516) ( 0.00, 0.00, 0.00)
torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
5 ( 14.020, 33.684, -0.046) ( 14.021, 33.686, -0.046) ( 0.01, 0.01, 0.00)
bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00)
angle ( 2.316, 0.820, -0.007) ( 2.316, 0.820, -0.006) ( 0.02, 0.00, 0.00)
strbnd ( 13.869, 5.072, 0.000) ( 13.869, 5.072, 0.000) ( 0.00, 0.00, 0.00)
torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
6 ( 7.090, -16.075, 27.884) ( 7.091, -16.074, 27.886) ( 0.01, 0.01, 0.01)
bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01)
angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01)
strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00)
torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
7 ( 14.159, -16.794, -29.238) ( 14.160, -16.793, -29.236) ( 0.01, 0.01, 0.01)
bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01)
angle ( 2.378, -0.394, -0.743) ( 2.378, -0.394, -0.742) ( 0.02, 0.01, 0.01)
strbnd ( 13.873, -2.530, -4.384) ( 13.873, -2.530, -4.384) ( 0.00, 0.00, 0.00)
torsion ( -0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05)
bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00)
angle ( -0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00)
strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00)
torsion ( -0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
9 (-19.291, -2.738, 27.067) (-19.291, -2.737, 27.069) ( 0.00, 0.04, 0.01)
bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01)
angle ( -1.157, -2.100, 0.740) ( -1.157, -2.099, 0.740) ( 0.03, 0.02, 0.01)
strbnd ( -7.020, -12.229, 4.389) ( -7.020, -12.229, 4.389) ( 0.00, 0.00, 0.00)
torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
10 (-19.016, -5.032, -27.526) (-19.015, -5.031, -27.524) ( 0.00, 0.02, 0.01)
bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01)
angle ( -1.152, -2.108, -0.747) ( -1.152, -2.107, -0.746) ( 0.03, 0.02, 0.01)
strbnd ( -7.016, -12.234, -4.385) ( -7.016, -12.234, -4.385) ( 0.00, 0.00, 0.00)
torsion ( 0.001, -0.000, -0.000) ( 0.001, -0.000, -0.000) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
11 ( 27.424, 10.493, 15.999) ( 27.427, 10.494, 16.000) ( 0.01, 0.01, 0.00)
bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00)
angle ( 0.001, 1.221, 2.128) ( 0.001, 1.221, 2.129) ( 0.00, 0.03, 0.02)
strbnd ( 0.159, 7.384, 12.785) ( 0.159, 7.384, 12.785) ( 0.00, 0.00, 0.00)
torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02)
bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01)
angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01)
strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00)
torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
13 (-19.294, -22.069, 15.940) (-19.293, -22.066, 15.940) ( 0.00, 0.01, 0.00)
bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00)
angle ( -1.157, 0.410, 2.200) ( -1.157, 0.410, 2.200) ( 0.03, 0.00, 0.02)
strbnd ( -7.007, 2.322, 12.788) ( -7.007, 2.322, 12.788) ( 0.00, 0.00, 0.00)
torsion ( 0.002, -0.001, 0.001) ( 0.002, -0.001, 0.001) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
ok 12 # gradients
ok 13 # energy
----------------------------------------------------------------------------------------
VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr
ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
----------------------------------------------------------------------------------------
1 ( -0.184, -0.156, -0.178) ( -0.177, -0.152, -0.170) ( 0.15, 0.07, 0.14)
bond ( 12.215, -2.444, -2.026) ( 12.221, -2.440, -2.025) ( 0.05, 0.20, 0.04)
angle ( 1.031, 1.567, 0.419) ( 1.033, 1.568, 0.419) ( 0.17, 0.09, 0.01)
strbnd ( -0.276, 0.595, 0.200) ( -0.276, 0.595, 0.200) ( 0.00, 0.01, 0.00)
torsion ( 0.026, -0.060, 0.134) ( 0.026, -0.060, 0.135) ( 0.00, 0.00, 0.02)
oop ( -0.003, 0.011, -0.034) ( -0.003, 0.009, -0.028) ( 0.00, 0.00, 0.02)
vdw (-13.301, 0.238, 1.219) (-13.301, 0.238, 1.219) ( 0.00, 0.00, 0.00)
electro ( 0.124, -0.062, -0.090) ( 0.124, -0.062, -0.090) ( 0.00, 0.00, 0.00)
2 ( 0.845, -0.251, 0.614) ( 0.850, -0.233, 0.583) ( 0.37, 0.45, 1.87)
bond ( 8.668, -9.202, -3.657) ( 8.674, -9.197, -3.657) ( 0.06, 0.06, 0.02)
angle ( 1.060, -2.236, -0.846) ( 1.061, -2.234, -0.846) ( 0.15, 0.07, 0.02)
strbnd ( -2.306, -0.145, 0.209) ( -2.306, -0.145, 0.209) ( 0.01, 0.00, 0.00)
torsion ( -0.009, -0.028, 0.128) ( -0.009, -0.028, 0.129) ( 0.00, 0.00, 0.02)
oop ( 0.014, -0.067, 0.198) ( 0.012, -0.056, 0.166) ( 0.00, 0.08, 0.65)
vdw ( -6.352, 11.522, 4.701) ( -6.352, 11.522, 4.701) ( 0.00, 0.00, 0.00)
electro ( -0.230, -0.094, -0.119) ( -0.230, -0.094, -0.119) ( 0.00, 0.00, 0.00)
3 ( 0.073, 0.716, 1.596) ( 0.084, 0.707, 1.644) ( 0.08, 0.65, 3.02)
bond ( -6.462, -14.039, -4.598) ( -6.457, -14.034, -4.597) ( 0.08, 0.04, 0.02)
angle ( 4.729, 7.796, 2.474) ( 4.731, 7.798, 2.474) ( 0.04, 0.02, 0.01)
strbnd ( 3.737, -3.706, -1.522) ( 3.737, -3.707, -1.522) ( 0.00, 0.00, 0.00)
torsion ( 0.300, -2.114, 5.663) ( 0.300, -2.114, 5.664) ( 0.00, 0.01, 0.02)
oop ( -0.022, 0.095, -0.277) ( -0.019, 0.079, -0.231) ( 0.01, 0.15, 1.28)
vdw ( -2.173, 13.069, 0.311) ( -2.172, 13.069, 0.311) ( 0.01, 0.00, 0.00)
electro ( -0.037, -0.384, -0.455) ( -0.037, -0.384, -0.455) ( 0.00, 0.00, 0.00)
4 ( -1.358, -0.473, -0.649) ( -1.353, -0.260, -0.780) ( 0.39, 10.03, 8.48)
bond ( -4.734, 2.347, 1.095) ( -4.729, 2.352, 1.096) ( 0.11, 0.20, 0.07)
angle (-10.062, -2.611, 4.140) (-10.060, -2.609, 4.140) ( 0.02, 0.07, 0.01)
strbnd ( 3.811, 0.602, 0.274) ( 3.811, 0.601, 0.274) ( 0.00, 0.01, 0.00)
torsion ( -0.109, 2.386, -1.969) ( -0.109, 2.387, -1.968) ( 0.00, 0.01, 0.06)
oop ( 0.013, -1.116, 0.755) ( 0.011, -0.910, 0.622) ( 0.00, 18.44, 10.07)
vdw ( 9.138, -2.304, -5.262) ( 9.139, -2.304, -5.262) ( 0.00, 0.00, 0.00)
electro ( 0.584, 0.223, 0.317) ( 0.584, 0.223, 0.317) ( 0.00, 0.00, 0.00)
5 ( -0.945, -0.437, -0.547) ( -0.950, -0.380, -0.686) ( 0.41, 2.50, 7.61)
bond ( -9.877, 12.321, 6.024) ( -9.872, 12.326, 6.025) ( 0.05, 0.04, 0.01)
angle ( 0.777, -3.545, -1.191) ( 0.779, -3.544, -1.191) ( 0.13, 0.04, 0.02)
strbnd ( 3.218, 2.140, 0.609) ( 3.218, 2.140, 0.609) ( 0.01, 0.01, 0.00)
torsion ( 0.010, 0.739, -2.169) ( 0.010, 0.739, -2.168) ( 0.00, 0.01, 0.06)
oop ( 0.069, -0.304, 0.854) ( 0.058, -0.253, 0.713) ( 0.08, 1.53, 12.07)
vdw ( 4.433, -11.904, -4.594) ( 4.433, -11.904, -4.594) ( 0.00, 0.00, 0.00)
electro ( 0.425, 0.115, -0.080) ( 0.425, 0.115, -0.080) ( 0.00, 0.00, 0.00)
6 ( 0.533, 0.106, -0.757) ( 0.541, 0.107, -0.740) ( 0.44, 0.00, 1.34)
bond ( 10.935, 11.123, 2.675) ( 10.940, 11.128, 2.676) ( 0.05, 0.04, 0.03)
angle ( -1.841, 0.246, 0.285) ( -1.839, 0.247, 0.285) ( 0.09, 0.04, 0.01)
strbnd ( -0.658, 0.437, 0.063) ( -0.658, 0.437, 0.063) ( 0.01, 0.01, 0.00)
torsion ( -0.004, 0.151, -0.129) ( -0.004, 0.151, -0.128) ( 0.00, 0.00, 0.02)
oop ( -0.010, 0.040, -0.102) ( -0.008, 0.034, -0.087) ( 0.00, 0.03, 0.16)
vdw ( -7.809, -11.860, -3.494) ( -7.809, -11.860, -3.494) ( 0.00, 0.00, 0.00)
electro ( -0.081, -0.031, -0.054) ( -0.081, -0.031, -0.054) ( 0.00, 0.00, 0.00)
7 ( 4.182, -0.110, -2.955) ( 4.161, -0.952, -2.296) ( 0.49, 9.24, 22.30)
bond ( -8.014, 7.203, 10.301) ( -8.008, 7.206, 10.304) ( 0.07, 0.04, 0.04)
angle ( 23.571, -6.002, -12.520) ( 23.573, -6.000, -12.519) ( 0.01, 0.02, 0.01)
strbnd ( -5.963, 1.001, 0.741) ( -5.964, 1.001, 0.741) ( 0.01, 0.02, 0.02)
torsion ( -2.504, -12.743, 5.344) ( -2.504, -12.742, 5.344) ( 0.00, 0.00, 0.01)
oop ( 0.288, 5.178, -4.155) ( 0.261, 4.331, -3.501) ( 0.80, 16.35, 15.74)
vdw ( -1.708, 5.497, -2.750) ( -1.708, 5.497, -2.750) ( 0.01, 0.00, 0.00)
electro ( -1.488, -0.244, 0.085) ( -1.488, -0.244, 0.085) ( 0.00, 0.00, 0.00)
8 ( -1.923, 7.274, 9.287) ( -1.901, 8.167, 8.906) ( 1.12, 12.27, 4.10)
bond ( 7.906, 3.155, 6.283) ( 7.911, 3.158, 6.291) ( 0.07, 0.08, 0.13)
angle (-11.927, 11.968, 23.696) (-11.925, 11.969, 23.697) ( 0.02, 0.01, 0.01)
strbnd ( -0.172, -3.227, -7.634) ( -0.173, -3.227, -7.635) ( 0.02, 0.01, 0.01)
torsion ( -1.724, 6.797, -17.832) ( -1.724, 6.797, -17.832) ( 0.00, 0.01, 0.00)
oop ( -0.107, -5.155, 2.589) ( -0.093, -4.267, 2.199) ( 0.16, 17.23, 15.06)
vdw ( 4.239, -5.387, 2.000) ( 4.239, -5.387, 2.000) ( 0.00, 0.00, 0.00)
electro ( -0.137, -0.875, 0.186) ( -0.137, -0.875, 0.186) ( 0.00, 0.00, 0.00)
9 ( 6.140, -3.439, -4.350) ( 6.157, -3.721, -4.188) ( 0.27, 8.20, 3.73)
bond ( 6.677, -9.432, -17.814) ( 6.678, -9.430, -17.808) ( 0.01, 0.02, 0.03)
angle ( -3.223, -0.345, -1.026) ( -3.222, -0.345, -1.026) ( 0.03, 0.00, 0.01)
strbnd ( -3.032, 4.056, 7.810) ( -3.032, 4.056, 7.810) ( 0.01, 0.00, 0.00)
torsion ( -0.306, 6.009, -3.297) ( -0.306, 6.009, -3.297) ( 0.00, 0.00, 0.00)
oop ( -0.071, 1.455, -0.797) ( -0.056, 1.171, -0.641) ( 0.11, 19.52, 12.44)
vdw ( 7.280, -5.048, 11.866) ( 7.280, -5.048, 11.866) ( 0.00, 0.00, 0.00)
electro ( -1.185, -0.133, -1.092) ( -1.185, -0.133, -1.092) ( 0.00, 0.00, 0.00)
10 ( 1.503, -0.193, 0.092) ( 1.469, -0.420, -0.248) ( 2.28, 4.37, 3.13)
bond ( 9.695, 23.920, -3.884) ( 9.701, 23.924, -3.884) ( 0.06, 0.02, 0.01)
angle (-15.143, -13.685, -10.389) (-15.141, -13.683, -10.388) ( 0.01, 0.01, 0.01)
strbnd ( 1.542, -11.914, 0.169) ( 1.542, -11.915, 0.169) ( 0.03, 0.01, 0.00)
torsion ( 1.960, -0.605, 10.880) ( 1.960, -0.605, 10.881) ( 0.00, 0.01, 0.01)
oop ( 0.202, 1.528, 1.715) ( 0.161, 1.295, 1.373) ( 0.83, 15.24, 19.96)
vdw ( 3.415, 0.682, 1.760) ( 3.415, 0.682, 1.760) ( 0.00, 0.01, 0.00)
electro ( -0.168, -0.118, -0.159) ( -0.168, -0.118, -0.159) ( 0.00, 0.00, 0.00)
11 ( -3.382, 0.002, 1.664) ( -3.375, 0.163, 2.211) ( 0.21, 0.04, 32.88)
bond (-13.094, -5.115, -0.788) (-13.089, -5.111, -0.787) ( 0.04, 0.09, 0.05)
angle ( -2.503, 4.242, 11.159) ( -2.501, 4.244, 11.160) ( 0.09, 0.05, 0.00)
strbnd ( 10.155, 7.918, -0.812) ( 10.154, 7.917, -0.812) ( 0.01, 0.01, 0.01)
torsion ( 1.046, -1.903, -2.449) ( 1.046, -1.903, -2.448) ( 0.00, 0.00, 0.02)
oop ( -0.039, -0.779, -2.945) ( -0.038, -0.624, -2.400) ( 0.00, 12.08, 18.52)
vdw ( -0.018, -4.278, -1.767) ( -0.018, -4.278, -1.767) ( 0.00, 0.00, 0.00)
electro ( 1.070, -0.081, -0.735) ( 1.070, -0.081, -0.735) ( 0.00, 0.00, 0.00)
12 ( -0.151, -0.223, -0.298) ( -0.144, -0.255, -0.423) ( 0.09, 0.71, 3.72)
bond ( -6.964, 10.847, -2.041) ( -6.957, 10.853, -2.041) ( 0.09, 0.05, 0.02)
angle ( 3.466, -18.735, 1.444) ( 3.468, -18.732, 1.444) ( 0.06, 0.01, 0.03)
strbnd ( 5.241, 10.045, -1.635) ( 5.240, 10.043, -1.635) ( 0.02, 0.01, 0.00)
torsion ( -0.277, -0.199, 0.243) ( -0.277, -0.199, 0.244) ( 0.00, 0.00, 0.02)
oop ( -0.002, 0.243, 0.879) ( -0.003, 0.205, 0.753) ( 0.00, 0.94, 11.08)
vdw ( -1.680, -2.461, 0.754) ( -1.680, -2.461, 0.754) ( 0.00, 0.00, 0.00)
electro ( 0.066, 0.037, 0.059) ( 0.066, 0.037, 0.059) ( 0.00, 0.00, 0.00)
13 ( -0.934, 4.770, 0.246) ( -0.930, 4.786, 0.303) ( 0.38, 0.34, 1.41)
bond ( -0.615, 7.046, -1.142) ( -0.607, 7.052, -1.141) ( 0.46, 0.08, 0.02)
angle ( 9.671, -9.830, 1.897) ( 9.673, -9.828, 1.897) ( 0.02, 0.02, 0.00)
strbnd ( 1.450, -2.787, 0.428) ( 1.450, -2.788, 0.428) ( 0.05, 0.05, 0.00)
torsion ( -0.027, 0.521, -1.869) ( -0.027, 0.521, -1.868) ( 0.00, 0.00, 0.05)
oop ( 0.024, -0.050, -0.214) ( 0.019, -0.041, -0.158) ( 0.01, 0.05, 1.20)
vdw (-11.109, 9.890, 1.556) (-11.109, 9.890, 1.556) ( 0.00, 0.00, 0.00)
electro ( -0.327, -0.020, -0.411) ( -0.327, -0.020, -0.411) ( 0.00, 0.00, 0.00)
14 ( 6.423, -5.117, 0.699) ( 6.432, -5.100, 0.728) ( 0.14, 0.33, 2.05)
bond (-12.462, -21.961, 0.624) (-12.457, -21.955, 0.624) ( 0.04, 0.02, 0.01)
angle ( 21.478, 16.756, -1.059) ( 21.481, 16.758, -1.059) ( 0.01, 0.01, 0.00)
strbnd ( -5.263, -1.582, -0.270) ( -5.263, -1.582, -0.270) ( 0.01, 0.03, 0.00)
torsion ( -0.035, -0.626, 1.222) ( -0.035, -0.626, 1.223) ( 0.00, 0.00, 0.11)
oop ( 0.004, -0.049, -0.081) ( 0.005, -0.039, -0.053) ( 0.00, 0.05, 0.23)
vdw ( 2.604, 2.443, 0.387) ( 2.604, 2.443, 0.387) ( 0.00, 0.00, 0.00)
electro ( 0.097, -0.098, -0.124) ( 0.097, -0.098, -0.124) ( 0.00, 0.00, 0.00)
15 ( -5.131, 0.618, -0.838) ( -5.081, 0.621, -0.540) ( 0.97, 0.16, 24.88)
bond ( 11.061, 5.919, -3.067) ( 11.066, 5.923, -3.067) ( 0.04, 0.08, 0.01)
angle (-12.299, -15.141, -0.481) (-12.297, -15.140, -0.481) ( 0.02, 0.01, 0.00)
strbnd ( -3.290, 0.620, 0.718) ( -3.290, 0.620, 0.718) ( 0.00, 0.01, 0.00)
torsion ( -0.712, -0.073, 3.004) ( -0.712, -0.073, 3.005) ( 0.00, 0.00, 0.05)
oop ( -0.261, 0.034, -1.913) ( -0.218, 0.030, -1.617) ( 1.11, 0.01, 15.44)
vdw ( 0.370, 9.262, 0.830) ( 0.370, 9.262, 0.830) ( 0.00, 0.00, 0.00)
electro ( 0.001, -0.002, 0.071) ( 0.001, -0.002, 0.071) ( 0.00, 0.00, 0.00)
16 ( -0.060, 0.192, 1.754) ( -0.067, 0.202, 1.620) ( 0.04, 0.20, 7.61)
bond ( 14.452, -16.403, -3.890) ( 14.458, -16.398, -3.890) ( 0.04, 0.03, 0.01)
angle (-10.953, 5.321, 1.176) (-10.951, 5.322, 1.176) ( 0.02, 0.03, 0.00)
strbnd ( 6.693, 8.480, -0.639) ( 6.693, 8.479, -0.639) ( 0.00, 0.00, 0.00)
torsion ( 0.233, -0.130, 1.677) ( 0.233, -0.130, 1.679) ( 0.00, 0.00, 0.08)
oop ( 0.089, -0.027, 0.816) ( 0.074, -0.024, 0.681) ( 0.13, 0.01, 11.01)
vdw (-10.495, 2.954, 2.887) (-10.495, 2.954, 2.887) ( 0.00, 0.01, 0.00)
electro ( -0.079, -0.002, -0.273) ( -0.079, -0.002, -0.273) ( 0.00, 0.00, 0.00)
17 ( -0.394, 0.572, 1.427) ( -0.386, 0.578, 1.432) ( 0.31, 0.35, 0.35)
bond ( 11.943, 13.623, 0.244) ( 11.949, 13.628, 0.244) ( 0.05, 0.04, 0.01)
angle ( 1.276, -3.469, -0.726) ( 1.277, -3.467, -0.726) ( 0.13, 0.05, 0.00)
strbnd ( 0.726, -3.329, -0.300) ( 0.726, -3.330, -0.300) ( 0.01, 0.01, 0.00)
torsion ( 0.227, -0.156, 1.421) ( 0.227, -0.156, 1.422) ( 0.00, 0.00, 0.09)
oop ( -0.004, 0.002, -0.021) ( -0.003, 0.002, -0.018) ( 0.00, 0.00, 0.01)
vdw (-14.498, -6.002, 0.935) (-14.498, -6.002, 0.935) ( 0.00, 0.00, 0.00)
electro ( -0.064, -0.097, -0.125) ( -0.064, -0.097, -0.125) ( 0.00, 0.00, 0.00)
18 ( -0.671, -0.480, 0.669) ( -0.666, -0.470, 0.643) ( 0.29, 0.48, 1.73)
bond ( -3.720, 10.016, 1.464) ( -3.714, 10.021, 1.464) ( 0.15, 0.06, 0.01)
angle ( 3.372, 1.996, -0.096) ( 3.374, 1.998, -0.096) ( 0.05, 0.09, 0.00)
strbnd ( 1.201, -0.848, -0.145) ( 1.201, -0.848, -0.145) ( 0.02, 0.01, 0.00)
torsion ( 0.005, -0.001, 0.213) ( 0.005, -0.001, 0.214) ( 0.00, 0.00, 0.03)
oop ( 0.015, -0.016, 0.164) ( 0.013, -0.013, 0.137) ( 0.00, 0.00, 0.45)
vdw ( -1.486, -11.784, -0.891) ( -1.486, -11.784, -0.891) ( 0.00, 0.00, 0.00)
electro ( -0.059, 0.157, -0.040) ( -0.059, 0.157, -0.040) ( 0.00, 0.00, 0.00)
19 ( -0.361, 0.252, -0.085) ( -0.352, 0.256, -0.053) ( 0.36, 0.11, 0.27)
bond ( -3.439, 12.608, 1.190) ( -3.434, 12.614, 1.190) ( 0.17, 0.04, 0.02)
angle ( -7.033, 2.531, 1.010) ( -7.031, 2.533, 1.010) ( 0.02, 0.06, 0.01)
strbnd ( -0.939, -6.205, -0.494) ( -0.939, -6.206, -0.494) ( 0.02, 0.00, 0.00)
torsion ( 0.083, -0.036, 0.405) ( 0.083, -0.036, 0.406) ( 0.00, 0.00, 0.05)
oop ( -0.015, 0.016, -0.180) ( -0.012, 0.013, -0.149) ( 0.00, 0.00, 0.55)
vdw ( 11.128, -8.501, -1.965) ( 11.128, -8.501, -1.965) ( 0.00, 0.00, 0.00)
electro ( -0.147, -0.161, -0.052) ( -0.147, -0.161, -0.052) ( 0.00, 0.00, 0.00)
20 ( 0.033, 0.210, -0.198) ( 0.028, 0.218, -0.269) ( 0.01, 0.15, 1.41)
bond (-23.028, 1.536, 2.475) (-23.023, 1.541, 2.475) ( 0.02, 0.33, 0.01)
angle ( 15.846, -1.882, -2.254) ( 15.848, -1.881, -2.254) ( 0.01, 0.09, 0.00)
strbnd ( -4.096, 7.781, 0.817) ( -4.097, 7.781, 0.817) ( 0.00, 0.00, 0.00)
torsion ( 0.129, 0.136, 0.405) ( 0.129, 0.136, 0.407) ( 0.00, 0.00, 0.05)
oop ( 0.078, -0.007, 0.518) ( 0.066, -0.007, 0.445) ( 0.09, 0.00, 3.76)
vdw ( 11.264, -7.207, -2.094) ( 11.264, -7.207, -2.094) ( 0.00, 0.00, 0.00)
electro ( -0.159, -0.145, -0.065) ( -0.159, -0.145, -0.065) ( 0.00, 0.00, 0.00)
21 ( 0.580, -0.053, -0.235) ( 0.591, -0.122, -0.471) ( 0.61, 0.37, 5.54)
bond ( 7.503, -21.569, 13.282) ( 7.507, -21.565, 13.286) ( 0.05, 0.02, 0.03)
angle ( -8.074, 14.944, -23.421) ( -8.072, 14.947, -23.419) ( 0.03, 0.01, 0.01)
strbnd ( 2.250, 2.780, 1.796) ( 2.249, 2.779, 1.795) ( 0.04, 0.04, 0.03)
torsion ( -0.293, 1.133, 8.011) ( -0.293, 1.133, 8.011) ( 0.00, 0.01, 0.00)
oop ( -0.019, 0.274, 0.893) ( -0.014, 0.200, 0.651) ( 0.01, 2.04, 21.55)
vdw ( -0.617, 2.348, -0.996) ( -0.617, 2.348, -0.996) ( 0.00, 0.00, 0.00)
electro ( -0.170, 0.037, 0.202) ( -0.170, 0.037, 0.202) ( 0.00, 0.00, 0.00)
22 ( 0.335, -0.174, 0.517) ( 0.341, -0.168, 0.522) ( 0.18, 0.10, 0.29)
bond ( 10.845, -2.778, -8.094) ( 10.850, -2.774, -8.090) ( 0.04, 0.15, 0.05)
angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03)
strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03)
torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18)
bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21)
angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10)
strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03)
torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00)
oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00)
electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
24 ( -2.968, -0.603, -1.089) ( -2.963, -0.598, -1.087) ( 0.17, 0.31, 0.24)
bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12)
angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02)
strbnd (-10.525, -2.634, 0.562) (-10.527, -2.635, 0.562) ( 0.02, 0.03, 0.02)
torsion ( -0.876, -1.089, 1.253) ( -0.876, -1.089, 1.253) ( 0.00, 0.00, 0.01)
oop ( -0.001, 0.002, 0.014) ( -0.000, 0.002, 0.010) ( 0.00, 0.00, 0.00)
vdw ( 2.349, -4.597, 0.926) ( 2.349, -4.597, 0.926) ( 0.01, 0.00, 0.00)
electro ( 0.991, 0.199, 0.382) ( 0.991, 0.199, 0.382) ( 0.00, 0.00, 0.00)
25 ( -0.014, -0.101, -0.165) ( -0.009, -0.095, -0.159) ( 0.01, 0.06, 0.10)
bond ( -3.870, 12.275, -0.924) ( -3.866, 12.279, -0.920) ( 0.10, 0.03, 0.41)
angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03)
strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00)
torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
26 ( -2.572, 0.175, -0.401) ( -2.567, 0.181, -0.395) ( 0.18, 0.10, 0.23)
bond ( 4.426, -15.861, -0.954) ( 4.429, -15.857, -0.949) ( 0.08, 0.03, 0.45)
angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03)
strbnd ( 1.193, 5.294, 4.137) ( 1.192, 5.293, 4.136) ( 0.07, 0.01, 0.03)
torsion ( -0.164, -0.701, 3.652) ( -0.164, -0.701, 3.652) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.542, -1.377, 0.272) ( -0.542, -1.377, 0.272) ( 0.01, 0.00, 0.00)
electro ( 0.781, -0.052, 0.181) ( 0.781, -0.052, 0.181) ( 0.00, 0.00, 0.00)
27 ( -0.131, 0.200, 0.315) ( -0.126, 0.205, 0.322) ( 0.06, 0.11, 0.19)
bond ( -1.243, 14.723, 1.076) ( -1.239, 14.727, 1.080) ( 0.30, 0.03, 0.41)
angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10)
strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02)
torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
28 ( -7.675, -0.990, 1.850) ( -7.670, -0.984, 1.855) ( 0.07, 0.60, 0.26)
bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15)
angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06)
strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03)
torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00)
oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00)
electro ( 2.504, 0.432, -0.598) ( 2.504, 0.432, -0.598) ( 0.00, 0.00, 0.00)
29 ( -0.232, -0.372, -1.097) ( -0.323, -0.236, -1.026) ( 2.10, 5.04, 6.49)
bond ( -3.268, 7.249, 5.605) ( -3.264, 7.254, 5.609) ( 0.11, 0.06, 0.08)
angle ( 1.228, -5.262, -5.708) ( 1.229, -5.261, -5.706) ( 0.14, 0.03, 0.04)
strbnd ( -1.075, 1.910, 2.578) ( -1.075, 1.910, 2.578) ( 0.06, 0.02, 0.02)
torsion ( -1.983, -2.819, -0.108) ( -1.983, -2.819, -0.108) ( 0.00, 0.00, 0.00)
oop ( 0.919, -1.262, -0.629) ( 0.825, -1.132, -0.564) ( 8.72, 10.33, 4.10)
vdw ( 3.898, -0.356, -3.193) ( 3.898, -0.356, -3.193) ( 0.00, 0.00, 0.00)
electro ( 0.048, 0.168, 0.357) ( 0.048, 0.168, 0.357) ( 0.00, 0.00, 0.00)
30 ( 1.016, 2.220, 3.568) ( 1.737, 1.301, 3.105) (70.91, 41.39, 12.97)
bond ( -1.273, -3.810, 6.037) ( -1.269, -3.807, 6.047) ( 0.30, 0.07, 0.16)
angle ( 1.224, 1.913, 5.350) ( 1.225, 1.914, 5.352) ( 0.15, 0.07, 0.03)
strbnd ( -1.468, 0.550, -3.069) ( -1.469, 0.549, -3.071) ( 0.07, 0.04, 0.07)
torsion ( -0.091, 0.173, 0.599) ( -0.091, 0.173, 0.599) ( 0.00, 0.00, 0.00)
oop ( -3.638, 4.815, 2.435) ( -2.922, 3.893, 1.963) (19.69, 19.15, 19.39)
vdw ( 6.948, -1.148, -6.767) ( 6.948, -1.148, -6.767) ( 0.00, 0.00, 0.00)
electro ( -0.686, -0.273, -1.017) ( -0.686, -0.273, -1.017) ( 0.00, 0.00, 0.00)
31 ( 2.419, -0.986, -2.275) ( 2.104, -0.579, -2.060) (13.02, 40.06, 9.46)
bond ( 0.058, 0.328, -0.551) ( 0.058, 0.330, -0.546) ( 0.00, 0.06, 0.28)
angle ( -2.127, -1.116, -0.901) ( -2.127, -1.116, -0.901) ( 0.03, 0.02, 0.01)
strbnd ( -0.372, -0.811, 1.064) ( -0.372, -0.811, 1.064) ( 0.00, 0.01, 0.01)
torsion ( 0.357, -0.491, -0.258) ( 0.357, -0.491, -0.258) ( 0.00, 0.00, 0.00)
oop ( 1.362, -1.784, -0.930) ( 1.047, -1.380, -0.720) (23.18, 22.66, 19.55)
vdw ( 3.653, 3.015, -1.101) ( 3.653, 3.015, -1.101) ( 0.00, 0.00, 0.00)
electro ( -0.512, -0.127, 0.402) ( -0.512, -0.127, 0.402) ( 0.00, 0.00, 0.00)
32 ( 5.348, 0.730, -4.432) ( 5.046, 1.120, -4.230) ( 5.64, 28.45, 4.56)
bond ( -3.495, -0.110, -5.185) ( -3.493, -0.110, -5.181) ( 0.06, 0.00, 0.09)
angle ( 0.338, 0.315, -0.235) ( 0.339, 0.316, -0.235) ( 0.01, 0.02, 0.00)
strbnd ( 0.426, -0.497, 1.754) ( 0.426, -0.497, 1.754) ( 0.01, 0.00, 0.01)
torsion ( -0.160, 0.219, 0.103) ( -0.160, 0.219, 0.103) ( 0.00, 0.00, 0.00)
oop ( 1.355, -1.770, -0.876) ( 1.050, -1.382, -0.679) (22.48, 21.97, 17.28)
vdw ( 8.930, 2.395, -1.527) ( 8.930, 2.395, -1.527) ( 0.00, 0.00, 0.00)
electro ( -2.046, 0.178, 1.533) ( -2.046, 0.178, 1.533) ( 0.00, 0.00, 0.00)
33 ( 7.505, -1.009, 1.807) ( 7.506, -1.002, 1.810) ( 0.01, 0.66, 0.20)
bond ( -0.019, -1.678, -1.610) ( -0.019, -1.671, -1.608) ( 0.00, 0.37, 0.18)
angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02)
strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01)
torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00)
electro ( -2.810, 0.456, -0.648) ( -2.810, 0.456, -0.648) ( 0.00, 0.00, 0.00)
34 ( 10.521, 3.577, -4.419) ( 10.527, 3.578, -4.416) ( 0.06, 0.02, 0.08)
bond ( 13.740, 3.045, -11.264) ( 13.745, 3.046, -11.261) ( 0.04, 0.01, 0.03)
angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03)
strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02)
torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00)
electro ( -3.494, -1.009, 1.492) ( -3.494, -1.009, 1.492) ( 0.00, 0.00, 0.00)
35 ( 0.612, -0.567, -0.708) ( 0.616, -0.568, -0.704) ( 0.25, 0.04, 0.32)
bond ( 2.204, -0.030, -0.236) ( 2.207, -0.030, -0.236) ( 0.17, 0.00, 0.00)
angle ( -0.031, -0.619, -0.215) ( -0.031, -0.619, -0.215) ( 0.00, 0.04, 0.00)
strbnd ( -0.630, -0.117, 0.028) ( -0.630, -0.117, 0.028) ( 0.00, 0.00, 0.00)
torsion ( -0.041, 0.142, -0.401) ( -0.041, 0.142, -0.401) ( 0.00, 0.00, 0.01)
oop ( -0.003, 0.009, -0.025) ( -0.002, 0.007, -0.021) ( 0.00, 0.00, 0.01)
vdw ( -0.755, 0.010, 0.078) ( -0.755, 0.010, 0.078) ( 0.00, 0.00, 0.00)
electro ( -0.132, 0.038, 0.062) ( -0.132, 0.038, 0.062) ( 0.00, 0.00, 0.00)
36 ( -0.249, -1.029, 0.334) ( -0.247, -1.029, 0.343) ( 0.05, 0.03, 0.32)
bond ( 1.008, -1.858, -0.711) ( 1.009, -1.855, -0.710) ( 0.08, 0.14, 0.03)
angle ( -0.810, -0.409, -0.083) ( -0.810, -0.408, -0.083) ( 0.04, 0.01, 0.00)
strbnd ( -0.164, 0.654, 0.244) ( -0.164, 0.654, 0.244) ( 0.00, 0.00, 0.00)
torsion ( 0.047, -0.195, 0.576) ( 0.047, -0.195, 0.577) ( 0.00, 0.00, 0.02)
oop ( -0.004, 0.018, -0.054) ( -0.003, 0.015, -0.045) ( 0.00, 0.01, 0.05)
vdw ( -0.412, 0.629, 0.244) ( -0.412, 0.629, 0.244) ( 0.00, 0.00, 0.00)
electro ( 0.086, 0.132, 0.117) ( 0.086, 0.132, 0.117) ( 0.00, 0.00, 0.00)
37 ( -1.459, 0.450, -0.189) ( -1.459, 0.459, -0.205) ( 0.02, 0.38, 0.31)
bond ( -1.065, -1.705, -0.491) ( -1.064, -1.702, -0.491) ( 0.09, 0.15, 0.01)
angle ( 2.772, -1.525, -0.719) ( 2.772, -1.525, -0.719) ( 0.02, 0.01, 0.00)
strbnd ( 0.823, 1.075, 0.277) ( 0.823, 1.075, 0.277) ( 0.00, 0.00, 0.00)
torsion ( 0.096, -0.361, 1.046) ( 0.096, -0.361, 1.046) ( 0.00, 0.00, 0.03)
oop ( 0.009, -0.035, 0.104) ( 0.007, -0.030, 0.087) ( 0.00, 0.02, 0.17)
vdw ( -4.611, 3.272, -0.769) ( -4.611, 3.272, -0.769) ( 0.00, 0.00, 0.00)
electro ( 0.518, -0.270, 0.365) ( 0.518, -0.270, 0.365) ( 0.00, 0.00, 0.00)
38 ( 0.697, -0.095, -1.643) ( 0.702, -0.112, -1.585) ( 0.38, 0.16, 3.53)
bond ( -0.610, 1.154, 0.431) ( -0.609, 1.156, 0.432) ( 0.05, 0.23, 0.02)
angle ( 2.171, 1.091, 0.140) ( 2.172, 1.091, 0.140) ( 0.03, 0.01, 0.00)
strbnd ( 0.292, -0.874, -0.249) ( 0.292, -0.874, -0.249) ( 0.00, 0.00, 0.00)
torsion ( -0.070, 0.364, -1.074) ( -0.070, 0.364, -1.074) ( 0.00, 0.00, 0.03)
oop ( -0.025, 0.116, -0.346) ( -0.021, 0.097, -0.289) ( 0.01, 0.22, 1.99)
vdw ( -0.968, -2.087, -0.646) ( -0.967, -2.087, -0.646) ( 0.00, 0.00, 0.00)
electro ( -0.094, 0.142, 0.101) ( -0.094, 0.142, 0.101) ( 0.00, 0.00, 0.00)
39 ( 0.579, 0.285, -1.567) ( 0.582, 0.284, -1.555) ( 0.17, 0.03, 0.77)
bond ( 1.161, 1.766, 0.453) ( 1.162, 1.769, 0.453) ( 0.09, 0.14, 0.01)
angle ( 0.496, -0.284, -0.165) ( 0.497, -0.284, -0.165) ( 0.02, 0.00, 0.00)
strbnd ( -0.428, -0.962, -0.256) ( -0.428, -0.962, -0.256) ( 0.00, 0.00, 0.00)
torsion ( -0.154, 0.452, -1.372) ( -0.154, 0.452, -1.372) ( 0.00, 0.00, 0.02)
oop ( -0.008, 0.023, -0.071) ( -0.007, 0.019, -0.059) ( 0.00, 0.01, 0.08)
vdw ( -0.423, -0.628, -0.165) ( -0.423, -0.628, -0.165) ( 0.00, 0.00, 0.00)
electro ( -0.066, -0.083, 0.009) ( -0.066, -0.083, 0.009) ( 0.00, 0.00, 0.00)
40 ( -3.312, -3.973, -3.279) ( -3.286, -3.772, -3.483) ( 0.77, 5.06, 6.22)
bond ( 1.250, -2.067, -1.848) ( 1.251, -2.065, -1.846) ( 0.07, 0.11, 0.10)
angle ( -6.227, -1.125, -2.962) ( -6.226, -1.124, -2.961) ( 0.01, 0.01, 0.00)
strbnd ( -0.245, -0.553, -0.380) ( -0.245, -0.553, -0.380) ( 0.00, 0.00, 0.00)
torsion ( 1.954, -0.617, 2.015) ( 1.954, -0.617, 2.015) ( 0.00, 0.01, 0.00)
oop ( -0.207, -1.458, 1.491) ( -0.183, -1.260, 1.285) ( 0.50, 13.62, 13.81)
vdw ( -0.907, 0.415, -2.870) ( -0.907, 0.416, -2.870) ( 0.01, 0.00, 0.00)
electro ( 1.070, 1.432, 1.274) ( 1.070, 1.432, 1.274) ( 0.00, 0.00, 0.00)
41 ( 0.314, -0.534, -1.796) ( 0.320, -0.537, -1.831) ( 0.19, 0.17, 1.93)
bond ( 1.745, -1.007, 0.287) ( 1.748, -1.006, 0.287) ( 0.17, 0.10, 0.00)
angle ( 0.464, 0.801, -0.015) ( 0.464, 0.801, -0.015) ( 0.01, 0.05, 0.00)
strbnd ( 0.646, 0.353, -0.007) ( 0.646, 0.352, -0.007) ( 0.00, 0.00, 0.00)
torsion ( 0.413, -0.701, -4.980) ( 0.413, -0.701, -4.980) ( 0.00, 0.00, 0.01)
oop ( -0.012, 0.022, 0.147) ( -0.009, 0.017, 0.112) ( 0.00, 0.01, 0.51)
vdw ( -2.888, -0.070, 2.547) ( -2.888, -0.069, 2.547) ( 0.00, 0.00, 0.00)
electro ( -0.055, 0.069, 0.225) ( -0.055, 0.069, 0.225) ( 0.00, 0.00, 0.00)
42 ( -0.601, -0.039, -0.247) ( -0.597, -0.038, -0.240) ( 0.23, 0.00, 0.18)
bond ( -1.375, 0.917, 0.310) ( -1.372, 0.918, 0.310) ( 0.19, 0.11, 0.00)
angle ( 3.321, 4.944, 0.058) ( 3.321, 4.944, 0.059) ( 0.01, 0.01, 0.00)
strbnd ( -1.480, 0.664, 0.304) ( -1.480, 0.664, 0.304) ( 0.00, 0.00, 0.00)
torsion ( -0.662, 0.518, -4.465) ( -0.662, 0.518, -4.465) ( 0.00, 0.00, 0.01)
oop ( -0.006, 0.005, -0.042) ( -0.005, 0.004, -0.035) ( 0.00, 0.00, 0.03)
vdw ( -0.590, -7.239, 3.112) ( -0.590, -7.239, 3.112) ( 0.00, 0.00, 0.00)
electro ( 0.193, 0.152, 0.475) ( 0.193, 0.152, 0.475) ( 0.00, 0.00, 0.00)
43 ( -0.497, 0.648, 1.335) ( -0.493, 0.649, 1.338) ( 0.18, 0.06, 0.24)
bond ( 1.870, 0.804, -0.109) ( 1.873, 0.804, -0.109) ( 0.17, 0.05, 0.00)
angle ( -0.221, 0.524, 0.072) ( -0.221, 0.524, 0.072) ( 0.00, 0.03, 0.00)
strbnd ( -1.440, -0.145, 0.136) ( -1.440, -0.145, 0.136) ( 0.00, 0.00, 0.00)
torsion ( 0.118, -0.120, 1.139) ( 0.118, -0.120, 1.139) ( 0.00, 0.00, 0.03)
oop ( -0.002, 0.002, -0.018) ( -0.002, 0.002, -0.015) ( 0.00, 0.00, 0.00)
vdw ( -0.750, -0.350, 0.003) ( -0.750, -0.350, 0.003) ( 0.00, 0.00, 0.00)
electro ( -0.071, -0.066, 0.111) ( -0.071, -0.066, 0.111) ( 0.00, 0.00, 0.00)
44 ( -1.262, 0.524, 0.724) ( -1.261, 0.527, 0.732) ( 0.12, 0.15, 0.57)
bond ( 0.202, 1.622, 0.146) ( 0.202, 1.625, 0.146) ( 0.00, 0.23, 0.00)
angle ( -1.147, 0.132, 0.122) ( -1.147, 0.132, 0.122) ( 0.06, 0.00, 0.00)
strbnd ( -0.299, -0.281, 0.005) ( -0.299, -0.281, 0.005) ( 0.00, 0.00, 0.00)
torsion ( 0.051, -0.056, 0.548) ( 0.051, -0.056, 0.549) ( 0.00, 0.00, 0.02)
oop ( -0.004, 0.004, -0.044) ( -0.004, 0.004, -0.036) ( 0.00, 0.00, 0.03)
vdw ( -0.104, -0.746, -0.073) ( -0.104, -0.746, -0.073) ( 0.00, 0.00, 0.00)
electro ( 0.039, -0.152, 0.018) ( 0.039, -0.152, 0.018) ( 0.00, 0.00, 0.00)
45 ( -1.564, -0.339, -0.643) ( -1.563, -0.337, -0.657) ( 0.08, 0.10, 0.90)
bond ( -2.026, 1.473, 0.312) ( -2.024, 1.474, 0.312) ( 0.12, 0.09, 0.00)
angle ( -0.884, -1.211, -0.011) ( -0.883, -1.211, -0.011) ( 0.02, 0.04, 0.00)
strbnd ( 0.669, 0.039, -0.071) ( 0.669, 0.039, -0.071) ( 0.00, 0.00, 0.00)
torsion ( -0.083, 0.075, -0.891) ( -0.083, 0.075, -0.891) ( 0.00, 0.00, 0.03)
oop ( 0.008, -0.007, 0.085) ( 0.007, -0.006, 0.071) ( 0.00, 0.00, 0.12)
vdw ( 0.563, -0.681, -0.091) ( 0.563, -0.681, -0.091) ( 0.00, 0.00, 0.00)
electro ( 0.189, -0.027, 0.024) ( 0.189, -0.027, 0.024) ( 0.00, 0.00, 0.00)
46 ( 0.161, -1.444, -1.223) ( 0.162, -1.442, -1.237) ( 0.03, 0.16, 1.12)
bond ( -1.548, -0.548, 0.144) ( -1.545, -0.547, 0.145) ( 0.21, 0.02, 0.00)
angle ( -2.690, 7.839, 0.924) ( -2.690, 7.840, 0.924) ( 0.00, 0.01, 0.00)
strbnd ( 2.263, 1.431, -0.188) ( 2.263, 1.431, -0.188) ( 0.00, 0.00, 0.00)
torsion ( -0.041, 0.010, -0.399) ( -0.041, 0.010, -0.398) ( 0.00, 0.00, 0.01)
oop ( 0.011, -0.007, 0.092) ( 0.009, -0.006, 0.078) ( 0.00, 0.00, 0.13)
vdw ( 2.373, -10.506, -1.864) ( 2.373, -10.506, -1.864) ( 0.00, 0.00, 0.00)
electro ( -0.207, 0.336, 0.067) ( -0.207, 0.336, 0.067) ( 0.00, 0.00, 0.00)
47 ( -0.364, 0.001, 0.224) ( -0.363, 0.002, 0.227) ( 0.04, 0.00, 0.06)
bond ( 2.065, 0.651, 4.277) ( 2.066, 0.651, 4.280) ( 0.03, 0.01, 0.06)
angle ( -1.189, 0.877, 0.440) ( -1.189, 0.878, 0.440) ( 0.04, 0.06, 0.01)
strbnd ( -1.004, -2.559, -2.464) ( -1.004, -2.559, -2.464) ( 0.00, 0.00, 0.00)
torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00)
oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02)
bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00)
angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04)
strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00)
torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14)
bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22)
angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00)
strbnd ( 0.611, -0.262, -0.310) ( 0.611, -0.262, -0.310) ( 0.00, 0.00, 0.00)
torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07)
bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01)
angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04)
strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00)
torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10)
bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15)
angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01)
strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00)
torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00)
electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01)
bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03)
angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03)
strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00)
torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12)
bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14)
angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01)
strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00)
torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06)
bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28)
angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00)
strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00)
torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00)
electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06)
bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01)
angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01)
strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00)
torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06)
bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08)
angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01)
strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00)
torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06)
bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08)
angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02)
strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00)
torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00)
electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02)
bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11)
angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02)
strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00)
torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11)
bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07)
angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00)
strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00)
torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13)
bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08)
angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01)
strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00)
torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00)
electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00)
bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02)
angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04)
strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00)
torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00)
electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00)
bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05)
angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02)
strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00)
torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03)
bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18)
angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00)
strbnd ( -0.282, 0.382, 0.365) ( -0.282, 0.382, 0.365) ( 0.00, 0.00, 0.00)
torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
64 ( 1.903, 0.126, -0.903) ( 1.903, 0.131, -0.902) ( 0.00, 0.07, 0.08)
bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01)
angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02)
strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00)
torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00)
electro ( 1.267, -0.125, 0.347) ( 1.267, -0.125, 0.347) ( 0.00, 0.00, 0.00)
65 (-13.463, -0.711, 6.828) (-13.458, -0.711, 6.829) ( 0.04, 0.02, 0.01)
bond (-17.085, -2.760, 0.383) (-17.080, -2.760, 0.384) ( 0.03, 0.01, 0.00)
angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02)
strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00)
torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00)
oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00)
electro ( 4.450, 0.427, -2.326) ( 4.450, 0.427, -2.326) ( 0.00, 0.00, 0.00)
ok 14 # gradients
ok 15 # energy
----------------------------------------------------------------------------------------
VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr
ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
----------------------------------------------------------------------------------------
1 ( -1.742, 28.428, 11.907) ( -1.764, 28.344, 12.060) ( 1.23, 0.30, 1.28)
bond (-17.707, 8.335, 2.191) (-17.700, 8.340, 2.193) ( 0.04, 0.06, 0.09)
angle ( 17.323, 25.618, 18.944) ( 17.325, 25.620, 18.945) ( 0.01, 0.01, 0.00)
strbnd ( -1.493, -7.945, -5.133) ( -1.494, -7.946, -5.134) ( 0.06, 0.01, 0.00)
torsion ( 0.601, 2.014, -3.362) ( 0.601, 2.014, -3.362) ( 0.00, 0.01, 0.02)
oop ( 0.117, 0.376, -0.635) ( 0.088, 0.286, -0.485) ( 0.35, 3.38, 9.52)
vdw ( -0.601, -0.190, -0.199) ( -0.601, -0.190, -0.199) ( 0.00, 0.00, 0.00)
electro ( 0.018, 0.220, 0.101) ( 0.018, 0.220, 0.101) ( 0.00, 0.00, 0.00)
2 (-43.349, -2.957, -5.099) (-43.316, -2.878, -5.218) ( 0.08, 2.69, 2.34)
bond (-26.717, -2.707, -7.585) (-26.711, -2.702, -7.583) ( 0.02, 0.19, 0.02)
angle (-14.462, -4.144, -5.035) (-14.460, -4.143, -5.035) ( 0.01, 0.04, 0.01)
strbnd ( 0.308, 7.811, 4.693) ( 0.308, 7.811, 4.693) ( 0.01, 0.01, 0.01)
torsion ( -0.735, -2.026, 3.413) ( -0.735, -2.026, 3.414) ( 0.00, 0.02, 0.03)
oop ( -0.154, -0.448, 0.744) ( -0.128, -0.375, 0.621) ( 0.40, 3.28, 9.11)
vdw ( -1.663, -1.307, -1.215) ( -1.663, -1.307, -1.215) ( 0.00, 0.00, 0.00)
electro ( 0.073, -0.137, -0.114) ( 0.073, -0.137, -0.114) ( 0.00, 0.00, 0.00)
3 ( 26.528, 25.489, 14.637) ( 26.499, 25.389, 14.815) ( 0.11, 0.39, 1.22)
bond ( 32.244, 7.181, 11.384) ( 32.249, 7.186, 11.386) ( 0.02, 0.06, 0.02)
angle ( -9.397, 6.895, 4.311) ( -9.395, 6.897, 4.311) ( 0.02, 0.02, 0.02)
strbnd ( 5.047, 6.760, 5.135) ( 5.046, 6.759, 5.135) ( 0.01, 0.01, 0.00)
torsion ( 1.173, 3.527, -5.707) ( 1.173, 3.527, -5.706) ( 0.00, 0.01, 0.01)
oop ( 0.194, 0.561, -0.910) ( 0.158, 0.454, -0.735) ( 0.69, 5.96, 15.93)
vdw ( -2.822, 0.795, 0.719) ( -2.822, 0.795, 0.719) ( 0.00, 0.00, 0.00)
electro ( 0.089, -0.229, -0.294) ( 0.089, -0.229, -0.294) ( 0.00, 0.00, 0.00)
4 ( 30.352, 2.828, 6.301) ( 30.363, 2.860, 6.551) ( 0.04, 1.11, 3.98)
bond ( 44.923, 3.054, 10.850) ( 44.929, 3.058, 10.852) ( 0.01, 0.15, 0.02)
angle (-11.137, 3.853, 1.631) (-11.135, 3.855, 1.632) ( 0.02, 0.05, 0.04)
strbnd ( -0.803, -4.122, -2.305) ( -0.804, -4.123, -2.306) ( 0.08, 0.01, 0.01)
torsion ( -0.049, -0.229, -1.535) ( -0.049, -0.229, -1.535) ( 0.00, 0.01, 0.05)
oop ( -0.023, -0.118, -0.821) ( -0.020, -0.093, -0.574) ( 0.01, 0.29, 20.32)
vdw ( -2.511, 0.309, -1.489) ( -2.511, 0.309, -1.489) ( 0.00, 0.00, 0.00)
electro ( -0.048, 0.082, -0.029) ( -0.048, 0.082, -0.029) ( 0.00, 0.00, 0.00)
5 ( -7.959, -75.966, -41.392) ( -7.969, -76.008, -41.306) ( 0.13, 0.05, 0.21)
bond ( 8.045, -42.089, -24.804) ( 8.052, -42.083, -24.802) ( 0.09, 0.01, 0.01)
angle (-16.828, -30.092, -21.409) (-16.826, -30.090, -21.409) ( 0.01, 0.01, 0.00)
strbnd ( 5.512, -1.560, 0.571) ( 5.511, -1.560, 0.570) ( 0.02, 0.01, 0.01)
torsion ( -1.167, -3.866, 6.122) ( -1.167, -3.866, 6.123) ( 0.00, 0.01, 0.01)
oop ( 0.067, 0.201, -0.328) ( 0.049, 0.152, -0.246) ( 0.12, 0.98, 2.70)
vdw ( -3.591, 1.489, -1.515) ( -3.591, 1.489, -1.515) ( 0.00, 0.00, 0.00)
electro ( 0.003, -0.050, -0.029) ( 0.003, -0.050, -0.029) ( 0.00, 0.00, 0.00)
6 (-30.275, -4.989, 10.254) (-30.271, -4.995, 9.731) ( 0.01, 0.12, 5.10)
bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01)
angle ( 11.582, -5.904, 1.352) ( 11.584, -5.902, 1.352) ( 0.02, 0.04, 0.01)
strbnd ( 1.321, 5.298, 0.111) ( 1.319, 5.297, 0.111) ( 0.08, 0.01, 0.00)
torsion ( 0.044, 1.140, 6.540) ( 0.044, 1.140, 6.541) ( 0.00, 0.01, 0.02)
oop ( -0.012, 0.131, 2.561) ( -0.015, 0.116, 2.037) ( 0.00, 0.19, 20.47)
vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00)
electro ( 0.053, -0.066, -0.053) ( 0.053, -0.066, -0.053) ( 0.00, 0.00, 0.00)
7 ( 12.681, 86.824, -19.019) ( 12.702, 86.782, -19.289) ( 0.17, 0.05, 1.42)
bond ( -5.030, 48.598, -6.009) ( -5.023, 48.605, -6.009) ( 0.14, 0.01, 0.00)
angle ( 20.610, 38.351, -5.278) ( 20.612, 38.353, -5.277) ( 0.01, 0.01, 0.00)
strbnd ( -7.020, 1.621, -1.168) ( -7.021, 1.621, -1.168) ( 0.02, 0.02, 0.01)
torsion ( 0.098, -1.110, -6.501) ( 0.098, -1.110, -6.500) ( 0.00, 0.00, 0.01)
oop ( 0.002, 0.211, 1.179) ( 0.015, 0.160, 0.909) ( 0.00, 1.08, 22.95)
vdw ( 4.021, -0.905, -1.238) ( 4.021, -0.905, -1.238) ( 0.00, 0.00, 0.00)
electro ( -0.001, 0.057, -0.004) ( -0.001, 0.057, -0.004) ( 0.00, 0.00, 0.00)
8 ( -0.291, -31.753, 6.515) ( -0.281, -31.746, 6.468) ( 0.30, 0.02, 0.71)
bond ( 17.320, -9.193, 0.193) ( 17.327, -9.187, 0.193) ( 0.04, 0.07, 0.00)
angle (-21.343, -31.556, 3.930) (-21.342, -31.553, 3.930) ( 0.01, 0.01, 0.00)
strbnd ( 3.117, 8.773, -0.540) ( 3.116, 8.771, -0.540) ( 0.03, 0.01, 0.00)
torsion ( 0.062, 0.254, 3.026) ( 0.062, 0.254, 3.027) ( 0.00, 0.00, 0.04)
oop ( -0.019, -0.027, -0.085) ( -0.016, -0.028, -0.132) ( 0.00, 0.00, 0.40)
vdw ( 0.599, 0.238, -0.003) ( 0.599, 0.238, -0.003) ( 0.00, 0.00, 0.00)
electro ( -0.028, -0.242, -0.006) ( -0.028, -0.242, -0.006) ( 0.00, 0.00, 0.00)
9 ( 44.982, 3.387, 2.990) ( 44.985, 3.386, 2.902) ( 0.01, 0.03, 2.94)
bond ( 27.504, 4.642, -1.536) ( 27.511, 4.648, -1.536) ( 0.02, 0.14, 0.00)
angle ( 15.991, 5.308, -0.805) ( 15.993, 5.309, -0.804) ( 0.01, 0.04, 0.01)
strbnd ( -0.547, -8.870, 0.817) ( -0.547, -8.870, 0.817) ( 0.03, 0.01, 0.00)
torsion ( 0.167, 0.437, 4.249) ( 0.167, 0.437, 4.250) ( 0.00, 0.00, 0.03)
oop ( 0.027, 0.073, 0.647) ( 0.022, 0.064, 0.558) ( 0.01, 0.07, 5.77)
vdw ( 1.899, 1.622, -0.325) ( 1.899, 1.622, -0.325) ( 0.00, 0.00, 0.00)
electro ( -0.060, 0.176, -0.057) ( -0.060, 0.176, -0.057) ( 0.00, 0.00, 0.00)
10 (-30.774, -26.770, -2.379) (-30.760, -26.705, -1.847) ( 0.04, 0.25, 22.36)
bond (-33.338, -10.219, 2.044) (-33.333, -10.213, 2.044) ( 0.02, 0.06, 0.00)
angle ( 5.728, -6.663, 4.844) ( 5.730, -6.662, 4.844) ( 0.04, 0.03, 0.01)
strbnd ( -5.454, -7.832, 0.921) ( -5.455, -7.833, 0.921) ( 0.01, 0.01, 0.00)
torsion ( -0.215, -0.970, -8.075) ( -0.215, -0.970, -8.074) ( 0.00, 0.00, 0.01)
oop ( -0.036, -0.302, -2.716) ( -0.029, -0.244, -2.185) ( 0.02, 1.75, 19.54)
vdw ( 2.593, -1.118, 0.786) ( 2.593, -1.118, 0.786) ( 0.00, 0.00, 0.00)
electro ( -0.051, 0.334, -0.183) ( -0.051, 0.334, -0.183) ( 0.00, 0.00, 0.00)
11 (-26.667, -22.028, 3.570) (-26.663, -22.040, 3.403) ( 0.01, 0.05, 4.70)
bond ( -1.917, -0.727, -0.074) ( -1.913, -0.722, -0.070) ( 0.20, 0.32, 0.03)
angle (-29.136, -26.052, 2.735) (-29.134, -26.050, 2.736) ( 0.01, 0.01, 0.05)
strbnd ( 4.010, 7.688, -1.200) ( 4.009, 7.687, -1.200) ( 0.01, 0.02, 0.04)
torsion ( 0.015, 0.059, 0.642) ( 0.015, 0.059, 0.642) ( 0.00, 0.00, 0.01)
oop ( 0.009, 0.064, 0.656) ( 0.007, 0.046, 0.483) ( 0.00, 0.11, 11.35)
vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00)
electro ( -0.002, -0.091, 0.203) ( -0.002, -0.091, 0.203) ( 0.00, 0.00, 0.00)
12 ( -2.870, 3.726, -2.257) ( -2.866, 3.733, -2.186) ( 0.13, 0.18, 3.13)
bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00)
angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00)
strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00)
torsion ( -0.026, -0.127, -1.856) ( -0.026, -0.127, -1.856) ( 0.00, 0.00, 0.02)
oop ( -0.003, -0.017, -0.242) ( -0.002, -0.012, -0.171) ( 0.00, 0.01, 1.70)
vdw ( 0.644, 0.265, -0.021) ( 0.644, 0.265, -0.021) ( 0.00, 0.00, 0.00)
electro ( 0.172, -0.037, 0.018) ( 0.172, -0.037, 0.018) ( 0.00, 0.00, 0.00)
13 ( -3.039, -3.637, -0.645) ( -3.036, -3.632, -0.621) ( 0.10, 0.13, 1.57)
bond ( -1.376, 1.267, -0.103) ( -1.374, 1.269, -0.103) ( 0.15, 0.14, 0.00)
angle ( -4.815, -5.170, 0.545) ( -4.815, -5.170, 0.545) ( 0.01, 0.01, 0.00)
strbnd ( 1.880, 0.883, -0.174) ( 1.880, 0.883, -0.174) ( 0.00, 0.00, 0.00)
torsion ( -0.019, -0.089, -0.837) ( -0.019, -0.089, -0.837) ( 0.00, 0.00, 0.03)
oop ( -0.002, -0.010, -0.098) ( -0.002, -0.008, -0.074) ( 0.00, 0.00, 0.23)
vdw ( 1.159, -0.292, -0.017) ( 1.159, -0.292, -0.017) ( 0.00, 0.00, 0.00)
electro ( 0.134, -0.226, 0.039) ( 0.134, -0.226, 0.039) ( 0.00, 0.00, 0.00)
14 ( 26.477, 19.962, 14.448) ( 26.502, 20.025, 14.358) ( 0.09, 0.32, 0.62)
bond ( 2.000, 0.807, 0.393) ( 2.004, 0.812, 0.397) ( 0.19, 0.36, 0.17)
angle ( 29.017, 24.625, 15.667) ( 29.019, 24.627, 15.669) ( 0.01, 0.01, 0.01)
strbnd ( -3.684, -7.464, -4.429) ( -3.685, -7.465, -4.430) ( 0.02, 0.01, 0.02)
torsion ( -0.089, -0.284, 0.463) ( -0.089, -0.284, 0.463) ( 0.00, 0.00, 0.01)
oop ( -0.074, -0.220, 0.362) ( -0.055, -0.162, 0.267) ( 0.14, 1.28, 3.46)
vdw ( -0.663, 2.502, 1.775) ( -0.663, 2.502, 1.775) ( 0.00, 0.00, 0.00)
electro ( -0.030, -0.005, 0.217) ( -0.030, -0.005, 0.217) ( 0.00, 0.00, 0.00)
15 ( 3.238, -4.313, -1.243) ( 3.260, -4.253, -1.338) ( 0.67, 1.38, 7.68)
bond ( 1.169, 0.545, 0.557) ( 1.172, 0.545, 0.558) ( 0.23, 0.03, 0.03)
angle ( 3.953, -5.603, -2.827) ( 3.953, -5.602, -2.827) ( 0.00, 0.01, 0.00)
strbnd ( -0.998, 1.310, 0.666) ( -0.998, 1.310, 0.666) ( 0.00, 0.00, 0.00)
torsion ( -0.049, -0.169, 0.268) ( -0.049, -0.169, 0.269) ( 0.00, 0.00, 0.01)
oop ( -0.064, -0.204, 0.334) ( -0.045, -0.145, 0.237) ( 0.12, 1.19, 3.22)
vdw ( -0.604, -0.224, -0.242) ( -0.604, -0.224, -0.242) ( 0.00, 0.00, 0.00)
electro ( -0.168, 0.032, 0.001) ( -0.168, 0.032, 0.001) ( 0.00, 0.00, 0.00)
16 ( 2.827, 3.165, 1.873) ( 2.825, 3.154, 1.894) ( 0.07, 0.35, 1.16)
bond ( 1.377, -1.119, -0.400) ( 1.379, -1.118, -0.400) ( 0.16, 0.13, 0.01)
angle ( 4.447, 4.280, 3.375) ( 4.447, 4.280, 3.375) ( 0.01, 0.01, 0.01)
strbnd ( -1.774, -0.686, -0.825) ( -1.774, -0.686, -0.825) ( 0.00, 0.00, 0.00)
torsion ( 0.054, 0.148, -0.229) ( 0.054, 0.148, -0.229) ( 0.00, 0.00, 0.01)
oop ( 0.018, 0.053, -0.087) ( 0.013, 0.040, -0.065) ( 0.01, 0.07, 0.18)
vdw ( -1.150, 0.297, -0.072) ( -1.149, 0.297, -0.072) ( 0.00, 0.00, 0.00)
electro ( -0.145, 0.192, 0.110) ( -0.145, 0.192, 0.110) ( 0.00, 0.00, 0.00)
17 ( 10.855, 29.221, 17.768) ( 10.869, 29.262, 17.706) ( 0.13, 0.14, 0.35)
bond ( -3.169, 26.110, 15.008) ( -3.169, 26.113, 15.009) ( 0.01, 0.01, 0.01)
angle ( 14.067, 0.347, 2.366) ( 14.068, 0.347, 2.366) ( 0.01, 0.00, 0.00)
strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00)
torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01)
oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81)
vdw ( -0.563, -0.467, -0.562) ( -0.563, -0.467, -0.562) ( 0.00, 0.00, 0.00)
electro ( 0.615, 0.171, 0.131) ( 0.615, 0.171, 0.131) ( 0.00, 0.00, 0.00)
18 (-14.723, -32.439, 10.525) (-14.730, -32.402, 10.710) ( 0.05, 0.11, 1.75)
bond ( 1.321, -29.709, 5.246) ( 1.321, -29.705, 5.247) ( 0.01, 0.01, 0.01)
angle (-16.050, -0.489, 1.274) (-16.050, -0.489, 1.274) ( 0.01, 0.00, 0.00)
strbnd ( 0.072, -3.233, 0.861) ( 0.072, -3.233, 0.861) ( 0.00, 0.00, 0.00)
torsion ( -0.052, 0.751, 4.265) ( -0.052, 0.751, 4.266) ( 0.00, 0.00, 0.00)
oop ( 0.009, -0.150, -0.851) ( 0.001, -0.118, -0.667) ( 0.01, 0.48, 15.66)
vdw ( 0.603, 0.572, -0.221) ( 0.603, 0.572, -0.221) ( 0.00, 0.00, 0.00)
electro ( -0.625, -0.180, -0.050) ( -0.625, -0.180, -0.050) ( 0.00, 0.00, 0.00)
19 ( -9.549, -16.055, -9.499) ( -9.547, -16.054, -9.498) ( 0.02, 0.01, 0.01)
bond ( 6.549, -6.489, -5.236) ( 6.550, -6.488, -5.235) ( 0.02, 0.02, 0.02)
angle (-15.891, -11.333, -5.837) (-15.890, -11.333, -5.837) ( 0.00, 0.00, 0.01)
strbnd ( -1.046, 0.503, 0.436) ( -1.046, 0.503, 0.436) ( 0.00, 0.00, 0.00)
torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.839, 1.264, 1.139) ( 0.839, 1.264, 1.139) ( 0.00, 0.00, 0.00)
electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
20 ( -6.872, -6.628, -8.449) ( -6.870, -6.627, -8.448) ( 0.02, 0.01, 0.02)
bond ( -7.287, 3.445, -8.054) ( -7.286, 3.445, -8.052) ( 0.02, 0.01, 0.02)
angle ( -1.156, -10.327, -3.372) ( -1.156, -10.326, -3.372) ( 0.02, 0.01, 0.01)
strbnd ( 1.415, -1.060, 1.430) ( 1.415, -1.060, 1.430) ( 0.00, 0.00, 0.00)
torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.156, 1.313, 1.547) ( 0.156, 1.313, 1.547) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
21 ( -5.154, -11.419, -3.897) ( -5.153, -11.418, -3.895) ( 0.02, 0.01, 0.04)
bond ( -5.951, -7.142, 6.246) ( -5.950, -7.141, 6.247) ( 0.02, 0.02, 0.02)
angle ( -0.744, -6.990, -8.698) ( -0.743, -6.990, -8.698) ( 0.02, 0.00, 0.01)
strbnd ( 1.377, 1.441, -1.809) ( 1.377, 1.441, -1.809) ( 0.00, 0.00, 0.00)
torsion ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.163, 1.273, 0.365) ( 0.163, 1.273, 0.365) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
22 ( 6.707, 14.950, -4.095) ( 6.709, 14.951, -4.094) ( 0.04, 0.00, 0.03)
bond ( 10.180, 0.038, -5.182) ( 10.183, 0.038, -5.181) ( 0.02, 0.00, 0.01)
angle ( -0.643, 16.864, -1.139) ( -0.642, 16.864, -1.139) ( 0.01, 0.00, 0.03)
strbnd ( -2.565, 0.430, 1.327) ( -2.565, 0.430, 1.327) ( 0.00, 0.00, 0.00)
torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.266, -2.382, 0.899) ( -0.266, -2.382, 0.899) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
23 ( 7.712, 7.044, 4.929) ( 7.712, 7.045, 4.931) ( 0.01, 0.01, 0.05)
bond ( 2.115, 4.636, 9.930) ( 2.115, 4.637, 9.932) ( 0.01, 0.01, 0.02)
angle ( 6.274, 3.725, -3.075) ( 6.274, 3.725, -3.075) ( 0.01, 0.01, 0.00)
strbnd ( -0.199, -0.342, -1.642) ( -0.199, -0.342, -1.642) ( 0.00, 0.00, 0.00)
torsion ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.477, -0.975, -0.284) ( -0.477, -0.975, -0.284) ( 0.00, 0.00, 0.00)
electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
24 ( 10.798, 13.827, -7.791) ( 10.799, 13.829, -7.790) ( 0.01, 0.01, 0.02)
bond ( -5.076, 7.231, -5.839) ( -5.075, 7.232, -5.838) ( 0.01, 0.02, 0.02)
angle ( 15.920, 8.574, -3.218) ( 15.920, 8.575, -3.218) ( 0.00, 0.00, 0.01)
strbnd ( 0.876, -0.556, 0.755) ( 0.876, -0.556, 0.755) ( 0.00, 0.00, 0.00)
torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.922, -1.422, 0.511) ( -0.922, -1.422, 0.511) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
ok 16 # gradients
ok 17 # energy
----------------------------------------------------------------------------------------
VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/buckyball.gpr
ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
----------------------------------------------------------------------------------------
1 ( 75.919, 23.900, -8.357) ( 75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04)
bond ( 43.256, 7.487, -14.578) ( 43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01)
angle ( -0.077, 0.026, -0.013) ( -0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00)
strbnd ( 27.650, 7.696, -4.671) ( 27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01)
torsion ( -0.018, 0.018, 0.030) ( -0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00)
oop ( -0.004, 0.006, 0.012) ( -0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00)
vdw ( 5.113, 8.667, 10.865) ( 5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
2 ( -0.007, 70.694, -37.613) ( 0.000, 70.701, -37.611) ( 0.00, 0.01, 0.01)
bond ( -0.003, 34.123, -31.161) ( 0.000, 34.128, -31.160) ( 0.00, 0.01, 0.00)
angle ( -0.002, 0.021, -0.051) ( 0.000, 0.022, -0.051) ( 0.00, 0.00, 0.00)
strbnd ( -0.001, 24.741, -15.277) ( -0.000, 24.742, -15.276) ( 0.00, 0.00, 0.00)
torsion ( -0.000, -0.007, -0.022) ( 0.000, -0.006, -0.021) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.005, -0.010) ( 0.000, -0.005, -0.011) ( 0.00, 0.00, 0.00)
vdw ( -0.000, 11.821, 8.908) ( 0.000, 11.821, 8.908) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
3 ( -0.007, -70.710, -37.613) ( 0.000, -70.701, -37.611) ( 0.00, 0.01, 0.01)
bond ( -0.003, -34.133, -31.161) ( 0.000, -34.128, -31.160) ( 0.00, 0.01, 0.00)
angle ( -0.002, -0.024, -0.051) ( 0.000, -0.022, -0.051) ( 0.00, 0.00, 0.00)
strbnd ( -0.001, -24.743, -15.277) ( 0.000, -24.742, -15.276) ( 0.00, 0.00, 0.00)
torsion ( -0.000, 0.006, -0.022) ( 0.000, 0.006, -0.021) ( 0.00, 0.00, 0.00)
oop ( -0.000, 0.005, -0.010) ( 0.000, 0.005, -0.011) ( 0.00, 0.00, 0.00)
vdw ( -0.000, -11.821, 8.908) ( -0.000, -11.821, 8.908) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
4 ( 75.919, -23.913, -8.357) ( 75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04)
bond ( 43.256, -7.494, -14.578) ( 43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01)
angle ( -0.077, -0.029, -0.013) ( -0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00)
strbnd ( 27.650, -7.698, -4.671) ( 27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01)
torsion ( -0.018, -0.018, 0.030) ( -0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00)
oop ( -0.004, -0.006, 0.012) ( -0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00)
vdw ( 5.113, -8.667, 10.865) ( 5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
5 (-38.554, 47.292, -52.215) (-38.549, 47.297, -52.209) ( 0.01, 0.01, 0.01)
bond (-12.136, 26.876, -35.755) (-12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01)
angle ( -0.007, 0.078, 0.012) ( -0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00)
strbnd (-12.414, 17.157, -20.001) (-12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00)
torsion ( 0.017, 0.014, -0.020) ( 0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00)
oop ( 0.005, 0.002, -0.006) ( 0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00)
vdw (-14.019, 3.164, 3.556) (-14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
6 (-38.554, -47.306, -52.215) (-38.549, -47.297, -52.209) ( 0.01, 0.02, 0.01)
bond (-12.136, -26.884, -35.755) (-12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01)
angle ( -0.007, -0.081, 0.012) ( -0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00)
strbnd (-12.414, -17.160, -20.001) (-12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00)
torsion ( 0.017, -0.014, -0.020) ( 0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00)
oop ( 0.005, -0.002, -0.006) ( 0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00)
vdw (-14.019, -3.165, 3.556) (-14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
7 (-75.934, 23.900, -8.357) (-75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04)
bond (-43.264, 7.487, -14.578) (-43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01)
angle ( 0.075, 0.026, -0.013) ( 0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00)
strbnd (-27.652, 7.696, -4.671) (-27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01)
torsion ( 0.017, 0.018, 0.030) ( 0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00)
oop ( 0.004, 0.006, 0.012) ( 0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00)
vdw ( -5.113, 8.667, 10.865) ( -5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
8 (-75.934, -23.913, -8.357) (-75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04)
bond (-43.264, -7.494, -14.578) (-43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01)
angle ( 0.075, -0.029, -0.013) ( 0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00)
strbnd (-27.652, -7.698, -4.671) (-27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01)
torsion ( 0.017, -0.018, 0.030) ( 0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00)
oop ( 0.004, -0.006, 0.012) ( 0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00)
vdw ( -5.113, -8.667, 10.865) ( -5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
9 ( 47.292, 52.205, 38.542) ( 47.297, 52.209, 38.549) ( 0.01, 0.01, 0.02)
bond ( 26.876, 35.751, 12.130) ( 26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03)
angle ( 0.078, -0.014, 0.005) ( 0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00)
strbnd ( 17.157, 20.000, 12.412) ( 17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01)
torsion ( 0.014, 0.019, -0.017) ( 0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00)
oop ( 0.002, 0.006, -0.006) ( 0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00)
vdw ( 3.164, -3.556, 14.019) ( 3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
10 ( 8.348, 75.919, 23.900) ( 8.353, 75.928, 23.905) ( 0.06, 0.01, 0.02)
bond ( 14.575, 43.256, 7.487) ( 14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04)
angle ( 0.011, -0.077, 0.026) ( 0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00)
strbnd ( 4.670, 27.650, 7.696) ( 4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01)
torsion ( -0.031, -0.018, 0.018) ( -0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00)
oop ( -0.012, -0.004, 0.006) ( -0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00)
vdw (-10.865, 5.113, 8.667) (-10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
11 ( 8.348, -75.934, 23.900) ( 8.353, -75.928, 23.905) ( 0.06, 0.01, 0.02)
bond ( 14.575, -43.264, 7.487) ( 14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04)
angle ( 0.011, 0.075, 0.026) ( 0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00)
strbnd ( 4.670, -27.652, 7.696) ( 4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01)
torsion ( -0.031, 0.017, 0.018) ( -0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00)
oop ( -0.012, 0.004, 0.006) ( -0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00)
vdw (-10.865, -5.113, 8.667) (-10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
12 ( 47.292, -52.215, 38.542) ( 47.297, -52.209, 38.549) ( 0.01, 0.01, 0.02)
bond ( 26.876, -35.755, 12.130) ( 26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03)
angle ( 0.078, 0.012, 0.005) ( 0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00)
strbnd ( 17.157, -20.001, 12.412) ( 17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01)
torsion ( 0.014, -0.020, -0.017) ( 0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00)
oop ( 0.002, -0.006, -0.006) ( 0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00)
vdw ( 3.164, 3.556, 14.019) ( 3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
13 ( 52.205, -38.554, -47.306) ( 52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02)
bond ( 35.751, -12.136, -26.884) ( 35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01)
angle ( -0.014, -0.007, -0.081) ( -0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01)
strbnd ( 20.000, -12.414, -17.160) ( 20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01)
torsion ( 0.019, 0.017, -0.014) ( 0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00)
oop ( 0.006, 0.005, -0.002) ( 0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00)
vdw ( -3.556, -14.019, -3.165) ( -3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
14 (-23.913, 8.348, -75.934) (-23.905, 8.353, -75.928) ( 0.03, 0.06, 0.01)
bond ( -7.494, 14.575, -43.264) ( -7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01)
angle ( -0.029, 0.011, 0.075) ( -0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01)
strbnd ( -7.698, 4.670, -27.652) ( -7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00)
torsion ( -0.018, -0.031, 0.017) ( -0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00)
oop ( -0.006, -0.012, 0.004) ( -0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00)
vdw ( -8.667, -10.865, -5.113) ( -8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
15 ( 52.205, -38.554, 47.292) ( 52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01)
bond ( 35.751, -12.136, 26.876) ( 35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01)
angle ( -0.014, -0.007, 0.078) ( -0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01)
strbnd ( 20.000, -12.414, 17.157) ( 20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01)
torsion ( 0.019, 0.017, 0.014) ( 0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00)
oop ( 0.006, 0.005, 0.002) ( 0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00)
vdw ( -3.556, -14.019, 3.164) ( -3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
16 (-70.710, 37.607, -0.007) (-70.701, 37.611, 0.000) ( 0.01, 0.01, 0.00)
bond (-34.133, 31.159, -0.003) (-34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00)
angle ( -0.024, 0.050, -0.002) ( -0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00)
strbnd (-24.743, 15.275, -0.001) (-24.742, 15.276, 0.000) ( 0.00, 0.00, 0.00)
torsion ( 0.006, 0.020, -0.000) ( 0.006, 0.021, 0.000) ( 0.00, 0.00, 0.00)
oop ( 0.005, 0.010, -0.000) ( 0.005, 0.011, -0.000) ( 0.00, 0.00, 0.00)
vdw (-11.821, -8.908, -0.000) (-11.821, -8.908, 0.000) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
17 ( 38.542, -47.306, -52.215) ( 38.549, -47.297, -52.209) ( 0.02, 0.02, 0.01)
bond ( 12.130, -26.884, -35.755) ( 12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01)
angle ( 0.005, -0.081, 0.012) ( 0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00)
strbnd ( 12.412, -17.160, -20.001) ( 12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00)
torsion ( -0.017, -0.014, -0.020) ( -0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00)
oop ( -0.006, -0.002, -0.006) ( -0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00)
vdw ( 14.019, -3.165, 3.556) ( 14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
18 (-47.306, 52.205, 38.542) (-47.297, 52.209, 38.549) ( 0.02, 0.01, 0.02)
bond (-26.884, 35.751, 12.130) (-26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03)
angle ( -0.081, -0.014, 0.005) ( -0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00)
strbnd (-17.160, 20.000, 12.412) (-17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01)
torsion ( -0.014, 0.019, -0.017) ( -0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00)
oop ( -0.002, 0.006, -0.006) ( -0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00)
vdw ( -3.165, -3.556, 14.019) ( -3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
19 (-23.913, 8.348, 75.919) (-23.905, 8.353, 75.928) ( 0.03, 0.06, 0.01)
bond ( -7.494, 14.575, 43.256) ( -7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01)
angle ( -0.029, 0.011, -0.077) ( -0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01)
strbnd ( -7.698, 4.670, 27.650) ( -7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00)
torsion ( -0.018, -0.031, -0.018) ( -0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00)
oop ( -0.006, -0.012, -0.004) ( -0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00)
vdw ( -8.667, -10.865, 5.113) ( -8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
20 ( 23.900, 8.348, -75.934) ( 23.905, 8.353, -75.928) ( 0.02, 0.06, 0.01)
bond ( 7.487, 14.575, -43.264) ( 7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01)
angle ( 0.026, 0.011, 0.075) ( 0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01)
strbnd ( 7.696, 4.670, -27.652) ( 7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00)
torsion ( 0.018, -0.031, 0.017) ( 0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00)
oop ( 0.006, -0.012, 0.004) ( 0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00)
vdw ( 8.667, -10.865, -5.113) ( 8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
21 ( 38.542, 47.292, -52.215) ( 38.549, 47.297, -52.209) ( 0.02, 0.01, 0.01)
bond ( 12.130, 26.876, -35.755) ( 12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01)
angle ( 0.005, 0.078, 0.012) ( 0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00)
strbnd ( 12.412, 17.157, -20.001) ( 12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00)
torsion ( -0.017, 0.014, -0.020) ( -0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00)
oop ( -0.006, 0.002, -0.006) ( -0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00)
vdw ( 14.019, 3.164, 3.556) ( 14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
22 ( 37.607, -0.007, 70.694) ( 37.611, -0.000, 70.701) ( 0.01, 0.00, 0.01)
bond ( 31.159, -0.003, 34.123) ( 31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01)
angle ( 0.050, -0.002, 0.021) ( 0.051, 0.000, 0.022) ( 0.00, 0.00, 0.00)
strbnd ( 15.275, -0.001, 24.741) ( 15.276, -0.000, 24.742) ( 0.00, 0.00, 0.00)
torsion ( 0.020, -0.000, -0.007) ( 0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00)
oop ( 0.010, -0.000, -0.005) ( 0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00)
vdw ( -8.908, -0.000, 11.821) ( -8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
23 ( 52.205, 38.542, -47.306) ( 52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02)
bond ( 35.751, 12.130, -26.884) ( 35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01)
angle ( -0.014, 0.005, -0.081) ( -0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01)
strbnd ( 20.000, 12.412, -17.160) ( 20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01)
torsion ( 0.019, -0.017, -0.014) ( 0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00)
oop ( 0.006, -0.006, -0.002) ( 0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00)
vdw ( -3.556, 14.019, -3.165) ( -3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
24 ( -8.357, -75.934, 23.900) ( -8.353, -75.928, 23.905) ( 0.04, 0.01, 0.02)
bond (-14.578, -43.264, 7.487) (-14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04)
angle ( -0.013, 0.075, 0.026) ( -0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00)
strbnd ( -4.671, -27.652, 7.696) ( -4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01)
torsion ( 0.030, 0.017, 0.018) ( 0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00)
oop ( 0.012, 0.004, 0.006) ( 0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00)
vdw ( 10.865, -5.113, 8.667) ( 10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
25 (-23.913, -8.357, -75.934) (-23.905, -8.353, -75.928) ( 0.03, 0.04, 0.01)
bond ( -7.494, -14.578, -43.264) ( -7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01)
angle ( -0.029, -0.013, 0.075) ( -0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01)
strbnd ( -7.698, -4.671, -27.652) ( -7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00)
torsion ( -0.018, 0.030, 0.017) ( -0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00)
oop ( -0.006, 0.012, 0.004) ( -0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00)
vdw ( -8.667, 10.865, -5.113) ( -8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
26 (-47.306, -52.215, 38.542) (-47.297, -52.209, 38.549) ( 0.02, 0.01, 0.02)
bond (-26.884, -35.755, 12.130) (-26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03)
angle ( -0.081, 0.012, 0.005) ( -0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00)
strbnd (-17.160, -20.001, 12.412) (-17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01)
torsion ( -0.014, -0.020, -0.017) ( -0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00)
oop ( -0.002, -0.006, -0.006) ( -0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00)
vdw ( -3.165, 3.556, 14.019) ( -3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
27 ( 52.205, 38.542, 47.292) ( 52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01)
bond ( 35.751, 12.130, 26.876) ( 35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01)
angle ( -0.014, 0.005, 0.078) ( -0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01)
strbnd ( 20.000, 12.412, 17.157) ( 20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01)
torsion ( 0.019, -0.017, 0.014) ( 0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00)
oop ( 0.006, -0.006, 0.002) ( 0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00)
vdw ( -3.556, 14.019, 3.164) ( -3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
28 (-70.710, -37.613, -0.007) (-70.701, -37.611, 0.000) ( 0.01, 0.01, 0.00)
bond (-34.133, -31.161, -0.003) (-34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00)
angle ( -0.024, -0.051, -0.002) ( -0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00)
strbnd (-24.743, -15.277, -0.001) (-24.742, -15.276, 0.000) ( 0.00, 0.00, 0.00)
torsion ( 0.006, -0.022, -0.000) ( 0.006, -0.021, -0.000) ( 0.00, 0.00, 0.00)
oop ( 0.005, -0.010, -0.000) ( 0.005, -0.011, -0.000) ( 0.00, 0.00, 0.00)
vdw (-11.821, 8.908, -0.000) (-11.821, 8.908, 0.000) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
29 ( 23.900, -8.357, -75.934) ( 23.905, -8.353, -75.928) ( 0.02, 0.04, 0.01)
bond ( 7.487, -14.578, -43.264) ( 7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01)
angle ( 0.026, -0.013, 0.075) ( 0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01)
strbnd ( 7.696, -4.671, -27.652) ( 7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00)
torsion ( 0.018, 0.030, 0.017) ( 0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00)
oop ( 0.006, 0.012, 0.004) ( 0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00)
vdw ( 8.667, 10.865, -5.113) ( 8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
30 ( 70.694, 37.607, -0.007) ( 70.701, 37.611, 0.000) ( 0.01, 0.01, 0.00)
bond ( 34.123, 31.159, -0.003) ( 34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00)
angle ( 0.021, 0.050, -0.002) ( 0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00)
strbnd ( 24.741, 15.275, -0.001) ( 24.742, 15.276, 0.000) ( 0.00, 0.00, 0.00)
torsion ( -0.007, 0.020, -0.000) ( -0.006, 0.021, 0.000) ( 0.00, 0.00, 0.00)
oop ( -0.005, 0.010, -0.000) ( -0.005, 0.011, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 11.821, -8.908, -0.000) ( 11.821, -8.908, 0.000) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
31 ( 37.607, -0.007, -70.710) ( 37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01)
bond ( 31.159, -0.003, -34.133) ( 31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01)
angle ( 0.050, -0.002, -0.024) ( 0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00)
strbnd ( 15.275, -0.001, -24.743) ( 15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00)
torsion ( 0.020, -0.000, 0.006) ( 0.021, -0.000, 0.006) ( 0.00, 0.00, 0.00)
oop ( 0.010, -0.000, 0.005) ( 0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00)
vdw ( -8.908, -0.000, -11.821) ( -8.908, 0.000, -11.821) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
32 ( -8.357, 75.919, 23.900) ( -8.353, 75.928, 23.905) ( 0.04, 0.01, 0.02)
bond (-14.578, 43.256, 7.487) (-14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04)
angle ( -0.013, -0.077, 0.026) ( -0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00)
strbnd ( -4.671, 27.650, 7.696) ( -4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01)
torsion ( 0.030, -0.018, 0.018) ( 0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00)
oop ( 0.012, -0.004, 0.006) ( 0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00)
vdw ( 10.865, 5.113, 8.667) ( 10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
33 (-23.913, -8.357, 75.919) (-23.905, -8.353, 75.928) ( 0.03, 0.04, 0.01)
bond ( -7.494, -14.578, 43.256) ( -7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01)
angle ( -0.029, -0.013, -0.077) ( -0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01)
strbnd ( -7.698, -4.671, 27.650) ( -7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00)
torsion ( -0.018, 0.030, -0.018) ( -0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00)
oop ( -0.006, 0.012, -0.004) ( -0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00)
vdw ( -8.667, 10.865, 5.113) ( -8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
34 ( 70.694, -37.613, -0.007) ( 70.701, -37.611, 0.000) ( 0.01, 0.01, 0.00)
bond ( 34.123, -31.161, -0.003) ( 34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00)
angle ( 0.021, -0.051, -0.002) ( 0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00)
strbnd ( 24.741, -15.277, -0.001) ( 24.742, -15.276, 0.000) ( 0.00, 0.00, 0.00)
torsion ( -0.007, -0.022, -0.000) ( -0.006, -0.021, 0.000) ( 0.00, 0.00, 0.00)
oop ( -0.005, -0.010, -0.000) ( -0.005, -0.011, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 11.821, 8.908, -0.000) ( 11.821, 8.908, -0.000) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
35 (-52.215, 38.542, -47.306) (-52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02)
bond (-35.755, 12.130, -26.884) (-35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01)
angle ( 0.012, 0.005, -0.081) ( 0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01)
strbnd (-20.001, 12.412, -17.160) (-20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01)
torsion ( -0.020, -0.017, -0.014) ( -0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00)
oop ( -0.006, -0.006, -0.002) ( -0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00)
vdw ( 3.556, 14.019, -3.165) ( 3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
36 (-52.215, 38.542, 47.292) (-52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01)
bond (-35.755, 12.130, 26.876) (-35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01)
angle ( 0.012, 0.005, 0.078) ( 0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01)
strbnd (-20.001, 12.412, 17.157) (-20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01)
torsion ( -0.020, -0.017, 0.014) ( -0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00)
oop ( -0.006, -0.006, 0.002) ( -0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00)
vdw ( 3.556, 14.019, 3.164) ( 3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
37 (-37.613, -0.007, 70.694) (-37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01)
bond (-31.161, -0.003, 34.123) (-31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01)
angle ( -0.051, -0.002, 0.021) ( -0.051, -0.000, 0.022) ( 0.00, 0.00, 0.00)
strbnd (-15.277, -0.001, 24.741) (-15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00)
torsion ( -0.022, -0.000, -0.007) ( -0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00)
oop ( -0.010, -0.000, -0.005) ( -0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00)
vdw ( 8.908, -0.000, 11.821) ( 8.908, -0.000, 11.821) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
38 (-52.215, -38.554, -47.306) (-52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02)
bond (-35.755, -12.136, -26.884) (-35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01)
angle ( 0.012, -0.007, -0.081) ( 0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01)
strbnd (-20.001, -12.414, -17.160) (-20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01)
torsion ( -0.020, 0.017, -0.014) ( -0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00)
oop ( -0.006, 0.005, -0.002) ( -0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00)
vdw ( 3.556, -14.019, -3.165) ( 3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
39 (-52.215, -38.554, 47.292) (-52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01)
bond (-35.755, -12.136, 26.876) (-35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01)
angle ( 0.012, -0.007, 0.078) ( 0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01)
strbnd (-20.001, -12.414, 17.157) (-20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01)
torsion ( -0.020, 0.017, 0.014) ( -0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00)
oop ( -0.006, 0.005, 0.002) ( -0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00)
vdw ( 3.556, -14.019, 3.164) ( 3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
40 ( 23.900, -8.357, 75.919) ( 23.905, -8.353, 75.928) ( 0.02, 0.04, 0.01)
bond ( 7.487, -14.578, 43.256) ( 7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01)
angle ( 0.026, -0.013, -0.077) ( 0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01)
strbnd ( 7.696, -4.671, 27.650) ( 7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00)
torsion ( 0.018, 0.030, -0.018) ( 0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00)
oop ( 0.006, 0.012, -0.004) ( 0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00)
vdw ( 8.667, 10.865, 5.113) ( 8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
41 (-54.913, -35.524, -24.139) (-54.905, -35.518, -24.134) ( 0.02, 0.02, 0.02)
bond (-26.884, -35.755, -12.136) (-26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03)
angle ( 8.310, 2.328, 1.428) ( 8.312, 2.330, 1.429) ( 0.02, 0.05, 0.09)
strbnd (-33.157, -3.794, -2.400) (-33.157, -3.793, -2.399) ( 0.00, 0.02, 0.04)
torsion ( -0.015, -1.854, 2.983) ( -0.015, -1.853, 2.983) ( 0.00, 0.03, 0.01)
oop ( -0.002, -0.006, 0.005) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00)
vdw ( -3.165, 3.556, -14.019) ( -3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
42 ( 3.504, 53.443, 17.121) ( 3.509, 53.448, 17.126) ( 0.15, 0.01, 0.02)
bond (-12.452, 26.530, 26.356) (-12.448, 26.533, 26.357) ( 0.04, 0.01, 0.01)
angle ( -9.977, -5.385, -2.072) ( -9.975, -5.383, -2.071) ( 0.02, 0.04, 0.05)
strbnd ( 29.601, 21.773, 10.437) ( 29.601, 21.772, 10.438) ( 0.00, 0.00, 0.00)
torsion ( 1.442, 1.853, -6.723) ( 1.442, 1.853, -6.722) ( 0.02, 0.02, 0.01)
oop ( 0.004, 0.006, -0.012) ( 0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00)
vdw ( -5.113, 8.667, -10.865) ( -5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
43 ( 47.292, -52.215, -38.554) ( 47.297, -52.209, -38.549) ( 0.01, 0.01, 0.01)
bond ( 26.876, -35.755, -12.136) ( 26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03)
angle ( 0.078, 0.012, -0.007) ( 0.079, 0.013, -0.006) ( 0.01, 0.00, 0.00)
strbnd ( 17.157, -20.001, -12.414) ( 17.159, -20.000, -12.413) ( 0.01, 0.00, 0.01)
torsion ( 0.014, -0.020, 0.017) ( 0.014, -0.019, 0.017) ( 0.00, 0.00, 0.00)
oop ( 0.002, -0.006, 0.005) ( 0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00)
vdw ( 3.164, 3.556, -14.019) ( 3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
44 ( 8.348, 75.919, -23.913) ( 8.353, 75.928, -23.905) ( 0.06, 0.01, 0.03)
bond ( 14.575, 43.256, -7.494) ( 14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04)
angle ( 0.011, -0.077, -0.029) ( 0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00)
strbnd ( 4.670, 27.650, -7.698) ( 4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01)
torsion ( -0.031, -0.018, -0.018) ( -0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00)
oop ( -0.012, -0.004, -0.006) ( -0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00)
vdw (-10.865, 5.113, -8.667) (-10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
45 ( -8.357, 75.919, -23.913) ( -8.353, 75.928, -23.905) ( 0.04, 0.01, 0.03)
bond (-14.578, 43.256, -7.494) (-14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04)
angle ( -0.013, -0.077, -0.029) ( -0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00)
strbnd ( -4.671, 27.650, -7.698) ( -4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01)
torsion ( 0.030, -0.018, -0.018) ( 0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00)
oop ( 0.012, -0.004, -0.006) ( 0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00)
vdw ( 10.865, 5.113, -8.667) ( 10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
46 ( 8.348, -75.934, -23.913) ( 8.353, -75.928, -23.905) ( 0.06, 0.01, 0.03)
bond ( 14.575, -43.264, -7.494) ( 14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04)
angle ( 0.011, 0.075, -0.029) ( 0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00)
strbnd ( 4.670, -27.652, -7.698) ( 4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01)
torsion ( -0.031, 0.017, -0.018) ( -0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00)
oop ( -0.012, 0.004, -0.006) ( -0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00)
vdw (-10.865, -5.113, -8.667) (-10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
47 (-38.554, -47.306, 52.205) (-38.549, -47.297, 52.209) ( 0.01, 0.02, 0.01)
bond (-12.136, -26.884, 35.751) (-12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01)
angle ( -0.007, -0.081, -0.014) ( -0.006, -0.079, -0.013) ( 0.00, 0.01, 0.00)
strbnd (-12.414, -17.160, 20.000) (-12.413, -17.159, 20.000) ( 0.01, 0.01, 0.00)
torsion ( 0.017, -0.014, 0.019) ( 0.017, -0.014, 0.019) ( 0.00, 0.00, 0.00)
oop ( 0.005, -0.002, 0.006) ( 0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00)
vdw (-14.019, -3.165, -3.556) (-14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
48 (-37.613, -0.007, -70.710) (-37.611, -0.000, -70.701) ( 0.01, 0.00, 0.01)
bond (-31.161, -0.003, -34.133) (-31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01)
angle ( -0.051, -0.002, -0.024) ( -0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00)
strbnd (-15.277, -0.001, -24.743) (-15.276, -0.000, -24.742) ( 0.00, 0.00, 0.00)
torsion ( -0.022, -0.000, 0.006) ( -0.021, 0.000, 0.006) ( 0.00, 0.00, 0.00)
oop ( -0.010, -0.000, 0.005) ( -0.011, 0.000, 0.005) ( 0.00, 0.00, 0.00)
vdw ( 8.908, -0.000, -11.821) ( 8.908, 0.000, -11.821) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
49 ( 23.900, 8.348, 75.919) ( 23.905, 8.353, 75.928) ( 0.02, 0.06, 0.01)
bond ( 7.487, 14.575, 43.256) ( 7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01)
angle ( 0.026, 0.011, -0.077) ( 0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01)
strbnd ( 7.696, 4.670, 27.650) ( 7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00)
torsion ( 0.018, -0.031, -0.018) ( 0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00)
oop ( 0.006, -0.012, -0.004) ( 0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00)
vdw ( 8.667, -10.865, 5.113) ( 8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
50 (-54.913, 35.514, -24.139) (-54.905, 35.518, -24.134) ( 0.02, 0.01, 0.02)
bond (-26.884, 35.751, -12.136) (-26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03)
angle ( 8.310, -2.331, 1.428) ( 8.312, -2.330, 1.429) ( 0.02, 0.05, 0.09)
strbnd (-33.157, 3.792, -2.400) (-33.157, 3.793, -2.399) ( 0.00, 0.02, 0.04)
torsion ( -0.015, 1.852, 2.983) ( -0.015, 1.853, 2.983) ( 0.00, 0.03, 0.01)
oop ( -0.002, 0.006, 0.005) ( -0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00)
vdw ( -3.165, -3.556, -14.019) ( -3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
51 ( -8.357, -75.934, -23.913) ( -8.353, -75.928, -23.905) ( 0.04, 0.01, 0.03)
bond (-14.578, -43.264, -7.494) (-14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04)
angle ( -0.013, 0.075, -0.029) ( -0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00)
strbnd ( -4.671, -27.652, -7.698) ( -4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01)
torsion ( 0.030, 0.017, -0.018) ( 0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00)
oop ( 0.012, 0.004, -0.006) ( 0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00)
vdw ( 10.865, -5.113, -8.667) ( 10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
52 ( 37.554, -49.775, 56.098) ( 37.561, -49.767, 56.102) ( 0.02, 0.02, 0.01)
bond ( 12.130, -26.884, 35.751) ( 12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01)
angle ( 1.671, 3.010, 0.624) ( 1.672, 3.012, 0.625) ( 0.08, 0.05, 0.07)
strbnd ( 11.182, -22.719, 19.528) ( 11.183, -22.718, 19.529) ( 0.01, 0.00, 0.00)
torsion ( -1.441, -0.016, 3.746) ( -1.441, -0.015, 3.746) ( 0.03, 0.00, 0.02)
oop ( -0.006, -0.002, 0.006) ( -0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00)
vdw ( 14.019, -3.165, -3.556) ( 14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
53 ( 57.517, 33.960, 18.680) ( 57.526, 33.965, 18.684) ( 0.02, 0.02, 0.02)
bond ( 43.256, 7.487, 14.575) ( 43.260, 7.491, 14.577) ( 0.01, 0.04, 0.01)
angle ( -5.272, -6.052, -3.749) ( -5.270, -6.051, -3.748) ( 0.03, 0.03, 0.03)
strbnd ( 14.441, 25.672, 15.790) ( 14.443, 25.673, 15.791) ( 0.01, 0.00, 0.00)
torsion ( -0.018, -1.820, 2.940) ( -0.018, -1.820, 2.940) ( 0.00, 0.02, 0.02)
oop ( -0.004, 0.006, -0.012) ( -0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00)
vdw ( 5.113, 8.667, -10.865) ( 5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
54 (-52.445, 20.194, 0.196) (-52.439, 20.201, 0.199) ( 0.01, 0.03, 0.06)
bond (-30.817, 15.080, 19.379) (-30.813, 15.086, 19.380) ( 0.01, 0.03, 0.00)
angle ( 5.186, 6.102, 3.821) ( 5.188, 6.103, 3.822) ( 0.04, 0.03, 0.02)
strbnd (-26.815, -14.634, -11.154) (-26.815, -14.635, -11.154) ( 0.00, 0.00, 0.00)
torsion ( 0.000, 1.831, -2.952) ( 0.001, 1.831, -2.951) ( 0.00, 0.01, 0.02)
oop ( -0.000, -0.005, 0.010) ( 0.000, -0.005, 0.011) ( 0.00, 0.00, 0.00)
vdw ( -0.000, 11.821, -8.908) ( 0.000, 11.821, -8.908) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
55 ( 37.554, 49.762, 56.098) ( 37.561, 49.767, 56.102) ( 0.02, 0.01, 0.01)
bond ( 12.130, 26.876, 35.751) ( 12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01)
angle ( 1.671, -3.013, 0.624) ( 1.672, -3.012, 0.625) ( 0.08, 0.05, 0.07)
strbnd ( 11.182, 22.717, 19.528) ( 11.183, 22.718, 19.529) ( 0.01, 0.00, 0.00)
torsion ( -1.441, 0.015, 3.746) ( -1.441, 0.015, 3.746) ( 0.03, 0.00, 0.02)
oop ( -0.006, 0.002, 0.006) ( -0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00)
vdw ( 14.019, 3.164, -3.556) ( 14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
56 (-38.554, 47.292, 52.205) (-38.549, 47.297, 52.209) ( 0.01, 0.01, 0.01)
bond (-12.136, 26.876, 35.751) (-12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01)
angle ( -0.007, 0.078, -0.014) ( -0.006, 0.079, -0.013) ( 0.00, 0.01, 0.00)
strbnd (-12.414, 17.157, 20.000) (-12.413, 17.159, 20.000) ( 0.01, 0.01, 0.00)
torsion ( 0.017, 0.014, 0.019) ( 0.017, 0.014, 0.019) ( 0.00, 0.00, 0.00)
oop ( 0.005, 0.002, 0.006) ( 0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00)
vdw (-14.019, 3.164, -3.556) (-14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
57 ( 47.292, 52.205, -38.554) ( 47.297, 52.209, -38.549) ( 0.01, 0.01, 0.01)
bond ( 26.876, 35.751, -12.136) ( 26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03)
angle ( 0.078, -0.014, -0.007) ( 0.079, -0.013, -0.006) ( 0.01, 0.00, 0.00)
strbnd ( 17.157, 20.000, -12.414) ( 17.159, 20.000, -12.413) ( 0.01, 0.00, 0.01)
torsion ( 0.014, 0.019, 0.017) ( 0.014, 0.019, 0.017) ( 0.00, 0.00, 0.00)
oop ( 0.002, 0.006, 0.005) ( 0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00)
vdw ( 3.164, -3.556, -14.019) ( 3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
58 ( 3.504, -53.454, 17.121) ( 3.509, -53.448, 17.126) ( 0.15, 0.01, 0.02)
bond (-12.452, -26.537, 26.356) (-12.448, -26.533, 26.357) ( 0.04, 0.01, 0.01)
angle ( -9.977, 5.381, -2.072) ( -9.975, 5.383, -2.071) ( 0.02, 0.04, 0.05)
strbnd ( 29.601, -21.772, 10.437) ( 29.601, -21.772, 10.438) ( 0.00, 0.00, 0.00)
torsion ( 1.442, -1.853, -6.723) ( 1.442, -1.853, -6.722) ( 0.02, 0.02, 0.01)
oop ( 0.004, -0.006, -0.012) ( 0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00)
vdw ( -5.113, -8.667, -10.865) ( -5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
59 ( 57.517, -33.972, 18.680) ( 57.526, -33.965, 18.684) ( 0.02, 0.02, 0.02)
bond ( 43.256, -7.494, 14.575) ( 43.260, -7.491, 14.577) ( 0.01, 0.04, 0.01)
angle ( -5.272, 6.049, -3.749) ( -5.270, 6.051, -3.748) ( 0.03, 0.03, 0.03)
strbnd ( 14.441, -25.674, 15.790) ( 14.443, -25.673, 15.791) ( 0.01, 0.00, 0.00)
torsion ( -0.018, 1.819, 2.940) ( -0.018, 1.820, 2.940) ( 0.00, 0.02, 0.02)
oop ( -0.004, -0.006, -0.012) ( -0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00)
vdw ( 5.113, -8.667, -10.865) ( 5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
60 (-52.445, -20.208, 0.196) (-52.439, -20.201, 0.199) ( 0.01, 0.04, 0.06)
bond (-30.817, -15.091, 19.379) (-30.813, -15.086, 19.380) ( 0.01, 0.03, 0.00)
angle ( 5.186, -6.105, 3.821) ( 5.188, -6.103, 3.822) ( 0.04, 0.03, 0.02)
strbnd (-26.815, 14.635, -11.154) (-26.815, 14.635, -11.154) ( 0.00, 0.00, 0.00)
torsion ( 0.000, -1.831, -2.952) ( 0.001, -1.831, -2.951) ( 0.00, 0.01, 0.02)
oop ( -0.000, 0.005, 0.010) ( 0.000, 0.005, 0.011) ( 0.00, 0.00, 0.00)
vdw ( -0.000, -11.821, -8.908) ( -0.000, -11.821, -8.908) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
ok 18 # gradients
ok 19 # energy
----------------------------------------------------------------------------------------
VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/caffeine.gpr
ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
----------------------------------------------------------------------------------------
1 ( 45.804, 8.666, 0.052) ( 45.812, 8.674, 0.106) ( 0.02, 0.10, 0.28)
bond ( 30.636, -6.297, 0.167) ( 30.642, -6.289, 0.167) ( 0.02, 0.13, 0.00)
angle ( 32.862, 34.136, 0.480) ( 32.865, 34.139, 0.480) ( 0.01, 0.01, 0.00)
strbnd (-13.324, -8.673, -0.104) (-13.325, -8.674, -0.104) ( 0.01, 0.01, 0.00)
torsion ( 0.006, 0.007, -0.513) ( 0.006, 0.007, -0.512) ( 0.00, 0.00, 0.06)
oop ( 0.002, 0.002, -0.095) ( 0.001, 0.002, -0.042) ( 0.00, 0.00, 0.50)
vdw ( -4.980, -11.257, 0.121) ( -4.980, -11.256, 0.121) ( 0.00, 0.00, 0.00)
electro ( 0.603, 0.747, -0.004) ( 0.603, 0.747, -0.004) ( 0.00, 0.00, 0.00)
2 (-58.580, -33.101, -2.074) (-58.570, -33.093, -1.963) ( 0.02, 0.02, 5.36)
bond (-30.553, -9.880, 0.169) (-30.547, -9.873, 0.169) ( 0.02, 0.07, 0.00)
angle (-46.521, -10.271, 0.396) (-46.518, -10.269, 0.396) ( 0.01, 0.02, 0.00)
strbnd ( 17.496, -2.306, -0.133) ( 17.495, -2.306, -0.133) ( 0.00, 0.03, 0.00)
torsion ( -0.025, 0.014, -1.717) ( -0.025, 0.014, -1.715) ( 0.00, 0.00, 0.08)
oop ( -0.004, 0.004, -0.489) ( -0.003, 0.003, -0.380) ( 0.00, 0.00, 5.38)
vdw ( 1.588, -12.705, -0.305) ( 1.588, -12.704, -0.305) ( 0.01, 0.00, 0.00)
electro ( -0.561, 2.042, 0.005) ( -0.561, 2.042, 0.005) ( 0.00, 0.00, 0.00)
3 ( 29.955, -13.583, 1.499) ( 29.962, -13.574, 1.374) ( 0.02, 0.06, 8.32)
bond ( 39.764, 9.492, -0.196) ( 39.769, 9.499, -0.196) ( 0.01, 0.07, 0.00)
angle ( -9.543, -33.981, 0.308) ( -9.540, -33.979, 0.308) ( 0.03, 0.01, 0.01)
strbnd ( -7.639, 9.515, -0.055) ( -7.639, 9.513, -0.055) ( 0.00, 0.01, 0.00)
torsion ( 0.011, 0.725, 0.814) ( 0.011, 0.725, 0.815) ( 0.00, 0.00, 0.09)
oop ( 0.005, 0.000, 0.631) ( 0.004, 0.000, 0.505) ( 0.00, 0.00, 7.96)
vdw ( 9.366, 0.886, 0.003) ( 9.367, 0.886, 0.003) ( 0.00, 0.00, 0.00)
electro ( -2.008, -0.220, -0.006) ( -2.008, -0.220, -0.006) ( 0.00, 0.00, 0.00)
4 ( 5.799, 3.052, -0.989) ( 5.809, 3.064, -0.869) ( 0.17, 0.41, 11.90)
bond (-10.729, -14.628, 0.267) (-10.721, -14.617, 0.267) ( 0.08, 0.07, 0.01)
angle ( 32.474, 51.618, -0.713) ( 32.476, 51.622, -0.713) ( 0.01, 0.01, 0.01)
strbnd (-21.280, -41.834, 0.455) (-21.281, -41.837, 0.455) ( 0.01, 0.01, 0.00)
torsion ( -0.002, -0.000, 0.339) ( -0.002, -0.000, 0.341) ( 0.00, 0.00, 0.04)
oop ( -0.004, -0.005, -0.706) ( -0.003, -0.004, -0.587) ( 0.00, 0.00, 8.43)
vdw ( 7.224, 10.517, -0.632) ( 7.224, 10.517, -0.632) ( 0.00, 0.00, 0.00)
electro ( -1.885, -2.616, -0.000) ( -1.885, -2.616, -0.000) ( 0.00, 0.00, 0.00)
5 ( 35.971, 57.674, -1.797) ( 35.974, 57.682, -1.824) ( 0.01, 0.01, 1.53)
bond ( 14.954, 25.801, -0.346) ( 14.956, 25.809, -0.346) ( 0.02, 0.03, 0.00)
angle ( -0.954, 0.553, 0.090) ( -0.953, 0.554, 0.090) ( 0.07, 0.01, 0.00)
strbnd ( 15.993, 27.797, -0.361) ( 15.993, 27.797, -0.362) ( 0.00, 0.00, 0.00)
torsion ( 0.001, 0.000, 0.051) ( 0.001, 0.000, 0.051) ( 0.00, 0.00, 0.00)
oop ( 0.001, 0.002, 0.182) ( 0.001, 0.001, 0.155) ( 0.00, 0.00, 0.50)
vdw ( 7.016, 4.718, -1.422) ( 7.016, 4.718, -1.422) ( 0.00, 0.00, 0.00)
electro ( -1.039, -1.196, 0.010) ( -1.039, -1.196, 0.010) ( 0.00, 0.00, 0.00)
6 ( -1.213, 11.041, 0.106) ( -1.205, 11.049, -0.021) ( 0.68, 0.07, 1.35)
bond (-14.177, 30.083, -0.172) (-14.170, 30.088, -0.172) ( 0.05, 0.02, 0.00)
angle ( 8.442, -39.763, 0.869) ( 8.444, -39.760, 0.869) ( 0.03, 0.01, 0.03)
strbnd ( 11.495, 9.907, -0.096) ( 11.495, 9.907, -0.096) ( 0.00, 0.00, 0.00)
torsion ( -0.428, -0.249, -1.278) ( -0.428, -0.249, -1.277) ( 0.00, 0.00, 0.07)
oop ( -0.000, 0.003, 0.773) ( -0.000, 0.003, 0.645) ( 0.00, 0.00, 9.94)
vdw ( -6.893, 11.755, 0.015) ( -6.893, 11.755, 0.015) ( 0.00, 0.00, 0.00)
electro ( 0.348, -0.695, -0.005) ( 0.348, -0.695, -0.005) ( 0.00, 0.00, 0.00)
7 (-20.145, -5.329, -0.891) (-20.132, -5.320, -0.769) ( 0.07, 0.16, 10.85)
bond ( 14.169, 8.086, 0.243) ( 14.182, 8.092, 0.243) ( 0.09, 0.08, 0.01)
angle (-42.998, -14.458, -0.436) (-42.996, -14.456, -0.436) ( 0.01, 0.02, 0.01)
strbnd ( 11.153, 0.471, 0.082) ( 11.151, 0.470, 0.082) ( 0.01, 0.04, 0.00)
torsion ( -0.004, -0.002, 0.375) ( -0.004, -0.002, 0.376) ( 0.00, 0.00, 0.03)
oop ( 0.003, -0.000, -0.845) ( 0.003, -0.000, -0.724) ( 0.00, 0.00, 10.22)
vdw ( -7.050, -0.891, -0.311) ( -7.050, -0.891, -0.311) ( 0.00, 0.01, 0.00)
electro ( 4.583, 1.466, 0.001) ( 4.583, 1.466, 0.001) ( 0.00, 0.00, 0.00)
8 (-52.573, -1.900, -0.457) (-52.562, -1.899, -0.525) ( 0.02, 0.06, 3.09)
bond (-33.079, 0.439, -0.219) (-33.068, 0.439, -0.220) ( 0.03, 0.01, 0.00)
angle ( 0.010, 0.811, 0.102) ( 0.010, 0.812, 0.102) ( 0.00, 0.09, 0.00)
strbnd (-14.392, -0.434, -0.079) (-14.392, -0.434, -0.079) ( 0.00, 0.00, 0.00)
torsion ( 0.001, -0.000, -0.096) ( 0.001, -0.000, -0.096) ( 0.00, 0.00, 0.00)
oop ( -0.002, -0.000, 0.361) ( -0.002, -0.000, 0.293) ( 0.00, 0.00, 2.44)
vdw ( -5.725, -2.617, -0.509) ( -5.725, -2.617, -0.509) ( 0.00, 0.01, 0.00)
electro ( 0.615, -0.099, -0.017) ( 0.615, -0.099, -0.017) ( 0.00, 0.00, 0.00)
9 (-31.749, -12.688, -0.521) (-31.740, -12.679, -0.557) ( 0.03, 0.06, 1.90)
bond (-31.682, -14.421, -0.455) (-31.675, -14.415, -0.455) ( 0.02, 0.04, 0.00)
angle ( 5.174, 7.290, 0.065) ( 5.177, 7.293, 0.066) ( 0.05, 0.03, 0.00)
strbnd ( -6.582, -2.350, -0.240) ( -6.583, -2.351, -0.240) ( 0.02, 0.05, 0.00)
torsion ( 0.000, 0.005, -0.080) ( 0.000, 0.005, -0.079) ( 0.00, 0.00, 0.01)
oop ( -0.001, -0.003, 0.207) ( -0.000, -0.002, 0.169) ( 0.00, 0.00, 0.78)
vdw ( 1.438, -3.381, -0.019) ( 1.438, -3.381, -0.019) ( 0.00, 0.00, 0.00)
electro ( -0.095, 0.172, 0.001) ( -0.095, 0.172, 0.001) ( 0.00, 0.00, 0.00)
10 (-10.933, -27.650, -0.039) (-10.928, -27.644, -0.102) ( 0.04, 0.02, 0.25)
bond (-32.483, -35.767, -0.526) (-32.480, -35.763, -0.526) ( 0.01, 0.01, 0.01)
angle ( 26.625, 6.434, -0.197) ( 26.627, 6.434, -0.197) ( 0.01, 0.01, 0.00)
strbnd ( -1.629, 3.816, 0.065) ( -1.629, 3.816, 0.065) ( 0.01, 0.01, 0.00)
torsion ( 0.008, -0.005, 0.486) ( 0.008, -0.005, 0.486) ( 0.00, 0.00, 0.02)
oop ( 0.002, -0.005, 0.355) ( 0.001, -0.005, 0.291) ( 0.00, 0.00, 2.26)
vdw ( -3.198, -3.532, -0.228) ( -3.198, -3.531, -0.228) ( 0.00, 0.00, 0.00)
electro ( -0.259, 1.410, 0.007) ( -0.259, 1.410, 0.007) ( 0.00, 0.00, 0.00)
11 ( 35.883, 8.664, -0.338) ( 35.889, 8.671, -0.245) ( 0.02, 0.08, 3.13)
bond ( 44.495, 11.383, 0.093) ( 44.502, 11.390, 0.093) ( 0.01, 0.06, 0.00)
angle ( -0.477, -4.825, -0.116) ( -0.475, -4.823, -0.116) ( 0.09, 0.05, 0.00)
strbnd (-12.211, 2.309, 0.059) (-12.213, 2.308, 0.059) ( 0.02, 0.02, 0.00)
torsion ( -0.001, -0.001, 0.053) ( -0.001, -0.001, 0.054) ( 0.00, 0.00, 0.00)
oop ( -0.000, 0.010, -0.488) ( -0.000, 0.008, -0.397) ( 0.00, 0.00, 4.49)
vdw ( 4.096, -0.193, 0.062) ( 4.096, -0.193, 0.062) ( 0.00, 0.00, 0.00)
electro ( -0.018, -0.019, -0.000) ( -0.018, -0.019, -0.000) ( 0.00, 0.00, 0.00)
12 ( 17.293, 2.712, 1.183) ( 17.298, 2.719, 1.174) ( 0.03, 0.24, 0.78)
bond ( 20.776, 7.319, 0.909) ( 20.781, 7.324, 0.914) ( 0.02, 0.06, 0.43)
angle (-13.754, -4.812, -0.102) (-13.752, -4.809, -0.101) ( 0.01, 0.04, 0.02)
strbnd ( 12.427, 3.908, 0.157) ( 12.424, 3.908, 0.156) ( 0.02, 0.02, 0.01)
torsion ( -0.002, -0.005, 0.222) ( -0.002, -0.005, 0.222) ( 0.00, 0.00, 0.00)
oop ( -0.001, -0.001, 0.057) ( -0.000, -0.001, 0.042) ( 0.00, 0.00, 0.09)
vdw ( -1.953, -4.180, -0.065) ( -1.953, -4.180, -0.065) ( 0.00, 0.00, 0.00)
electro ( -0.199, 0.482, 0.005) ( -0.199, 0.482, 0.005) ( 0.00, 0.00, 0.00)
13 (-10.045, -5.608, 1.125) (-10.040, -5.601, 1.145) ( 0.05, 0.12, 1.79)
bond (-22.923, -0.335, 0.145) (-22.919, -0.330, 0.150) ( 0.02, 0.16, 0.07)
angle ( 7.410, 2.850, -0.382) ( 7.411, 2.852, -0.380) ( 0.03, 0.07, 0.06)
strbnd ( 0.558, -0.831, -0.003) ( 0.557, -0.831, -0.003) ( 0.07, 0.03, 0.00)
torsion ( 0.051, -3.726, 1.437) ( 0.051, -3.726, 1.438) ( 0.00, 0.00, 0.01)
oop ( -0.001, -0.000, -0.079) ( -0.001, -0.000, -0.065) ( 0.00, 0.00, 0.11)
vdw ( 6.098, -3.967, 0.005) ( 6.098, -3.967, 0.005) ( 0.00, 0.00, 0.00)
electro ( -1.238, 0.401, 0.001) ( -1.238, 0.401, 0.001) ( 0.00, 0.00, 0.00)
14 ( 6.287, -6.477, 3.822) ( 6.293, -6.472, 3.842) ( 0.10, 0.08, 0.53)
bond ( 11.197, -20.692, -0.065) ( 11.201, -20.688, -0.061) ( 0.04, 0.02, 0.03)
angle ( -3.458, 7.005, -0.620) ( -3.456, 7.007, -0.619) ( 0.06, 0.03, 0.09)
strbnd ( 0.022, 0.227, 0.010) ( 0.021, 0.226, 0.009) ( 0.00, 0.02, 0.00)
torsion ( 2.182, 1.253, 4.593) ( 2.182, 1.253, 4.593) ( 0.00, 0.00, 0.00)
oop ( 0.000, -0.001, -0.092) ( 0.000, -0.001, -0.078) ( 0.00, 0.00, 0.13)
vdw ( -4.679, 7.355, -0.008) ( -4.679, 7.355, -0.008) ( 0.00, 0.00, 0.00)
electro ( 1.023, -1.624, 0.005) ( 1.023, -1.624, 0.005) ( 0.00, 0.00, 0.00)
15 ( -0.856, 6.294, 0.492) ( -0.855, 6.299, 0.441) ( 0.07, 0.08, 2.50)
bond ( -0.036, 7.926, 0.175) ( -0.036, 7.930, 0.175) ( 0.00, 0.05, 0.00)
angle ( -5.802, -0.026, -0.014) ( -5.802, -0.026, -0.014) ( 0.01, 0.00, 0.00)
strbnd ( 3.604, -0.129, -0.013) ( 3.604, -0.129, -0.013) ( 0.00, 0.00, 0.00)
torsion ( 0.001, -0.003, 0.136) ( 0.001, -0.003, 0.136) ( 0.00, 0.00, 0.00)
oop ( 0.000, -0.005, 0.223) ( 0.000, -0.004, 0.172) ( 0.00, 0.00, 1.13)
vdw ( 1.248, -1.217, -0.011) ( 1.248, -1.217, -0.011) ( 0.00, 0.00, 0.00)
electro ( 0.130, -0.252, -0.003) ( 0.130, -0.252, -0.003) ( 0.00, 0.00, 0.00)
16 ( 3.795, -2.075, -0.170) ( 3.796, -2.072, -0.169) ( 0.02, 0.17, 0.01)
bond ( -0.033, -1.994, -0.084) ( -0.033, -1.991, -0.084) ( 0.00, 0.17, 0.00)
angle ( 5.569, -0.090, -0.056) ( 5.570, -0.090, -0.056) ( 0.01, 0.00, 0.00)
strbnd ( 2.049, 1.116, 0.067) ( 2.049, 1.116, 0.067) ( 0.00, 0.00, 0.00)
torsion ( 0.000, 0.000, -0.009) ( 0.000, 0.000, -0.009) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -3.791, -1.108, -0.087) ( -3.791, -1.108, -0.087) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
17 ( 3.734, 1.697, 3.317) ( 3.735, 1.697, 3.320) ( 0.03, 0.05, 0.08)
bond ( -0.653, 0.424, 1.150) ( -0.653, 0.424, 1.152) ( 0.05, 0.01, 0.21)
angle ( 4.116, 2.173, 1.530) ( 4.116, 2.174, 1.530) ( 0.01, 0.02, 0.01)
strbnd ( 2.185, 0.599, -0.219) ( 2.185, 0.599, -0.219) ( 0.00, 0.00, 0.00)
torsion ( 0.003, -0.008, 0.004) ( 0.003, -0.008, 0.004) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.916, -1.492, 0.852) ( -1.916, -1.492, 0.852) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
18 ( 3.357, 1.877, -3.735) ( 3.358, 1.877, -3.733) ( 0.04, 0.05, 0.07)
bond ( -0.951, 0.766, -1.640) ( -0.950, 0.766, -1.638) ( 0.07, 0.04, 0.14)
angle ( 4.217, 2.283, -1.378) ( 4.217, 2.284, -1.377) ( 0.01, 0.02, 0.01)
strbnd ( 2.195, 0.574, 0.319) ( 2.195, 0.574, 0.319) ( 0.00, 0.00, 0.00)
torsion ( -0.003, 0.007, 0.005) ( -0.003, 0.007, 0.005) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -2.102, -1.754, -1.042) ( -2.101, -1.754, -1.042) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
19 ( -0.948, 1.749, -2.994) ( -0.947, 1.750, -2.991) ( 0.08, 0.04, 0.10)
bond ( 0.687, 0.547, -1.969) ( 0.688, 0.547, -1.967) ( 0.02, 0.01, 0.15)
angle ( -2.117, 0.190, -0.687) ( -2.116, 0.190, -0.687) ( 0.02, 0.01, 0.01)
strbnd ( -1.351, -0.031, 0.069) ( -1.351, -0.031, 0.069) ( 0.00, 0.00, 0.00)
torsion ( -0.009, 1.344, 0.371) ( -0.009, 1.344, 0.371) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 1.840, -0.300, -0.777) ( 1.840, -0.300, -0.777) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
20 ( 3.214, -1.427, 1.320) ( 3.215, -1.424, 1.320) ( 0.03, 0.21, 0.05)
bond ( 0.757, -1.956, 0.504) ( 0.757, -1.953, 0.504) ( 0.03, 0.15, 0.01)
angle ( -2.944, -1.085, 0.217) ( -2.943, -1.085, 0.218) ( 0.02, 0.01, 0.01)
strbnd ( -1.362, 0.055, -0.006) ( -1.362, 0.055, -0.006) ( 0.00, 0.00, 0.00)
torsion ( -0.001, -0.023, -0.087) ( -0.001, -0.023, -0.087) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 6.765, 1.580, 0.691) ( 6.765, 1.580, 0.691) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
21 ( 1.311, 2.298, 1.796) ( 1.312, 2.300, 1.798) ( 0.07, 0.08, 0.10)
bond ( 0.773, 1.536, 1.536) ( 0.773, 1.538, 1.538) ( 0.03, 0.10, 0.10)
angle ( -2.380, 0.642, 0.554) ( -2.380, 0.642, 0.554) ( 0.02, 0.02, 0.01)
strbnd ( -1.349, -0.045, -0.017) ( -1.349, -0.045, -0.017) ( 0.00, 0.00, 0.00)
torsion ( -0.034, 1.670, -1.653) ( -0.034, 1.670, -1.653) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 4.301, -1.506, 1.375) ( 4.301, -1.506, 1.375) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
22 ( -2.919, 0.875, 1.448) ( -2.916, 0.876, 1.450) ( 0.08, 0.06, 0.11)
bond ( -1.870, -0.110, 1.417) ( -1.868, -0.110, 1.418) ( 0.12, 0.00, 0.09)
angle ( 0.520, -2.593, 0.484) ( 0.520, -2.593, 0.484) ( 0.01, 0.02, 0.01)
strbnd ( 0.654, -1.205, 0.011) ( 0.654, -1.205, 0.011) ( 0.00, 0.00, 0.00)
torsion ( -1.476, -0.834, -2.010) ( -1.476, -0.834, -2.010) ( 0.00, 0.00, 0.00)
oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.746, 5.617, 1.547) ( -0.746, 5.617, 1.547) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
23 ( -2.177, 4.626, 0.844) ( -2.175, 4.628, 0.845) ( 0.08, 0.05, 0.06)
bond ( 1.483, 1.776, 0.765) ( 1.485, 1.778, 0.766) ( 0.09, 0.10, 0.03)
angle ( 2.624, -2.307, 0.268) ( 2.625, -2.307, 0.268) ( 0.01, 0.01, 0.01)
strbnd ( 0.634, -1.241, -0.006) ( 0.634, -1.242, -0.006) ( 0.00, 0.00, 0.00)
torsion ( 0.519, 0.264, -1.620) ( 0.519, 0.264, -1.620) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -7.437, 6.134, 1.436) ( -7.437, 6.134, 1.436) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
24 ( -0.385, -1.508, -3.050) ( -0.385, -1.508, -3.047) ( 0.03, 0.04, 0.10)
bond ( -0.615, 0.404, -1.895) ( -0.615, 0.404, -1.892) ( 0.02, 0.01, 0.16)
angle ( 0.873, -1.806, -0.669) ( 0.873, -1.806, -0.669) ( 0.04, 0.03, 0.01)
strbnd ( 0.665, -1.206, 0.041) ( 0.665, -1.206, 0.041) ( 0.00, 0.00, 0.00)
torsion ( -0.796, -0.434, 0.166) ( -0.796, -0.434, 0.166) ( 0.00, 0.00, 0.00)
oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.512, 1.534, -0.692) ( -0.512, 1.534, -0.692) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
ok 20 # gradients
ok 21 # energy
----------------------------------------------------------------------------------------
VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/cholesterol.gpr
ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
----------------------------------------------------------------------------------------
1 ( 1.436, 0.635, -0.080) ( 1.441, 0.640, -0.074) ( 0.35, 0.34, 0.05)
bond ( 0.905, 2.623, 8.120) ( 0.909, 2.627, 8.124) ( 0.37, 0.15, 0.05)
angle ( 7.385, 0.772, -9.892) ( 7.388, 0.774, -9.889) ( 0.03, 0.16, 0.02)
strbnd ( 0.181, 1.490, -0.840) ( 0.180, 1.489, -0.841) ( 0.02, 0.06, 0.05)
torsion ( -3.658, -1.057, 2.616) ( -3.658, -1.057, 2.616) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -3.221, -3.068, -0.045) ( -3.221, -3.068, -0.045) ( 0.00, 0.00, 0.00)
electro ( -0.156, -0.125, -0.039) ( -0.156, -0.125, -0.039) ( 0.00, 0.00, 0.00)
2 ( 0.736, 0.034, 0.004) ( 0.742, 0.039, 0.010) ( 0.41, 0.02, 0.00)
bond ( 11.123, -1.351, -2.048) ( 11.127, -1.347, -2.044) ( 0.04, 0.29, 0.21)
angle ( -8.045, 1.278, 9.737) ( -8.043, 1.280, 9.739) ( 0.03, 0.16, 0.02)
strbnd ( 0.965, -2.280, 1.631) ( 0.965, -2.281, 1.630) ( 0.07, 0.04, 0.02)
torsion ( 4.294, 0.736, -3.479) ( 4.294, 0.736, -3.478) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -7.601, 1.652, -5.836) ( -7.601, 1.652, -5.836) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
3 ( 0.562, 0.076, -0.092) ( 0.566, 0.081, -0.087) ( 0.27, 0.04, 0.05)
bond ( 6.097, -9.677, 17.390) ( 6.101, -9.673, 17.394) ( 0.06, 0.04, 0.02)
angle ( -1.378, 4.252, -13.110) ( -1.376, 4.254, -13.108) ( 0.15, 0.05, 0.02)
strbnd ( 0.257, 0.181, -0.552) ( 0.256, 0.180, -0.552) ( 0.03, 0.01, 0.03)
torsion ( -0.355, 2.764, 0.802) ( -0.355, 2.764, 0.802) ( 0.00, 0.00, 0.01)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -4.059, 2.557, -4.623) ( -4.059, 2.557, -4.623) ( 0.00, 0.00, 0.00)
electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
4 ( 1.512, 0.156, -0.055) ( 1.517, 0.176, 0.019) ( 0.34, 0.31, 0.40)
bond ( 8.642, 10.885, -8.146) ( 8.646, 10.889, -8.142) ( 0.04, 0.04, 0.05)
angle ( -7.598, -8.113, 12.883) ( -7.596, -8.111, 12.884) ( 0.03, 0.02, 0.01)
strbnd ( -1.384, 1.903, -1.050) ( -1.385, 1.903, -1.050) ( 0.08, 0.03, 0.05)
torsion ( 3.685, 2.177, -4.847) ( 3.685, 2.177, -4.846) ( 0.00, 0.00, 0.00)
oop ( -0.002, -0.088, -0.446) ( -0.002, -0.075, -0.377) ( 0.00, 0.12, 3.03)
vdw ( -1.895, -6.707, 1.430) ( -1.894, -6.706, 1.430) ( 0.00, 0.00, 0.00)
electro ( 0.063, 0.099, 0.121) ( 0.063, 0.099, 0.121) ( 0.00, 0.00, 0.00)
5 ( -8.945, 4.312, -0.274) ( -8.934, 4.277, -0.481) ( 0.12, 0.80, 5.66)
bond (-12.705, 14.137, -1.636) (-12.697, 14.141, -1.636) ( 0.06, 0.03, 0.02)
angle ( 1.253, 3.126, -9.477) ( 1.254, 3.128, -9.476) ( 0.12, 0.05, 0.01)
strbnd ( 1.419, -3.117, 0.027) ( 1.419, -3.117, 0.027) ( 0.04, 0.02, 0.00)
torsion ( -0.255, 1.581, 7.797) ( -0.255, 1.581, 7.798) ( 0.00, 0.00, 0.01)
oop ( -0.011, 0.244, 1.272) ( -0.008, 0.203, 1.063) ( 0.00, 0.98, 16.38)
vdw ( 0.999, -11.742, 1.783) ( 0.999, -11.742, 1.783) ( 0.02, 0.00, 0.00)
electro ( 0.355, 0.083, -0.040) ( 0.355, 0.083, -0.040) ( 0.00, 0.00, 0.00)
6 ( 8.712, -4.725, 1.481) ( 8.721, -4.712, 1.502) ( 0.11, 0.28, 1.43)
bond ( 3.884, 4.853, -0.204) ( 3.892, 4.858, -0.204) ( 0.19, 0.11, 0.01)
angle ( 1.621, -0.921, 2.154) ( 1.622, -0.919, 2.155) ( 0.08, 0.16, 0.02)
strbnd ( -1.690, 1.656, -0.349) ( -1.691, 1.655, -0.349) ( 0.04, 0.03, 0.00)
torsion ( -0.062, -0.722, -2.668) ( -0.062, -0.722, -2.667) ( 0.00, 0.00, 0.04)
oop ( -0.011, -0.030, -0.074) ( -0.010, -0.023, -0.055) ( 0.00, 0.02, 0.14)
vdw ( 4.938, -9.590, 2.718) ( 4.938, -9.589, 2.718) ( 0.00, 0.00, 0.00)
electro ( 0.032, 0.028, -0.096) ( 0.032, 0.028, -0.096) ( 0.00, 0.00, 0.00)
7 ( -1.422, 0.562, -0.406) ( -1.418, 0.571, -0.376) ( 0.28, 0.47, 1.19)
bond (-11.282, 11.208, 0.541) (-11.278, 11.212, 0.545) ( 0.04, 0.03, 0.24)
angle ( 9.286, -4.053, -3.402) ( 9.288, -4.051, -3.400) ( 0.02, 0.05, 0.04)
strbnd ( 0.811, -0.072, -0.853) ( 0.810, -0.073, -0.854) ( 0.06, 0.01, 0.03)
torsion ( -1.331, -0.869, 0.696) ( -1.331, -0.869, 0.696) ( 0.00, 0.00, 0.02)
oop ( 0.009, -0.020, -0.131) ( 0.007, -0.017, -0.108) ( 0.00, 0.01, 0.31)
vdw ( 0.881, -5.592, 2.703) ( 0.881, -5.592, 2.703) ( 0.01, 0.00, 0.00)
electro ( 0.204, -0.039, 0.041) ( 0.204, -0.039, 0.041) ( 0.00, 0.00, 0.00)
8 ( 0.736, 0.178, 0.067) ( 0.740, 0.183, 0.072) ( 0.35, 0.09, 0.04)
bond ( -1.261, -2.729, -19.147) ( -1.258, -2.725, -19.143) ( 0.27, 0.13, 0.02)
angle ( -9.942, 7.503, 26.405) ( -9.940, 7.505, 26.407) ( 0.02, 0.03, 0.01)
strbnd ( 4.138, 2.113, 0.872) ( 4.137, 2.112, 0.871) ( 0.02, 0.04, 0.03)
torsion ( 2.267, -2.809, -7.166) ( 2.267, -2.809, -7.166) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 5.533, -3.900, -0.897) ( 5.533, -3.899, -0.897) ( 0.00, 0.00, 0.00)
electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
9 ( 0.364, 0.232, -0.008) ( 0.369, 0.237, -0.002) ( 0.20, 0.11, 0.00)
bond ( -6.983, 11.163, 5.799) ( -6.980, 11.166, 5.803) ( 0.06, 0.03, 0.07)
angle ( 6.589, 0.564, -10.864) ( 6.592, 0.566, -10.862) ( 0.04, 0.12, 0.02)
strbnd ( -4.331, -9.696, 0.323) ( -4.332, -9.697, 0.323) ( 0.02, 0.01, 0.01)
torsion ( 0.192, 1.536, 1.287) ( 0.192, 1.536, 1.287) ( 0.00, 0.00, 0.01)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 4.897, -3.334, 3.446) ( 4.897, -3.334, 3.447) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
10 ( 0.279, 0.320, 0.215) ( 0.284, 0.326, 0.221) ( 0.13, 0.18, 0.13)
bond ( 3.926, 16.947, -8.842) ( 3.929, 16.951, -8.838) ( 0.09, 0.02, 0.05)
angle ( -6.642, -8.727, 8.491) ( -6.640, -8.725, 8.493) ( 0.03, 0.02, 0.02)
strbnd ( -1.913, -4.925, 2.830) ( -1.914, -4.925, 2.830) ( 0.05, 0.01, 0.02)
torsion ( -1.013, -0.173, -1.195) ( -1.013, -0.173, -1.195) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 5.922, -2.802, -1.070) ( 5.922, -2.802, -1.070) ( 0.00, 0.00, 0.00)
electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
11 ( 0.045, 0.535, 0.496) ( 0.051, 0.539, 0.502) ( 0.03, 0.24, 0.29)
bond (-22.008, -2.471, -8.891) (-22.004, -2.468, -8.886) ( 0.02, 0.14, 0.05)
angle ( 15.128, 5.024, 5.636) ( 15.130, 5.026, 5.638) ( 0.01, 0.04, 0.03)
strbnd ( 6.334, 1.549, 3.089) ( 6.333, 1.548, 3.089) ( 0.01, 0.06, 0.02)
torsion ( -1.616, 1.448, 1.166) ( -1.616, 1.448, 1.166) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 2.209, -5.015, -0.504) ( 2.209, -5.015, -0.504) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
12 ( 0.018, -0.028, -0.133) ( 0.022, -0.023, -0.128) ( 0.01, 0.01, 0.07)
bond (-12.958, 14.537, 15.529) (-12.956, 14.540, 15.533) ( 0.02, 0.02, 0.03)
angle ( 5.486, -21.711, -16.528) ( 5.488, -21.709, -16.526) ( 0.04, 0.01, 0.01)
strbnd ( 4.156, 8.341, -1.058) ( 4.155, 8.340, -1.059) ( 0.02, 0.01, 0.04)
torsion ( 0.521, -0.105, -0.116) ( 0.521, -0.105, -0.116) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 2.814, -1.090, 2.040) ( 2.814, -1.090, 2.040) ( 0.00, 0.01, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
13 ( -0.345, -0.098, -0.425) ( -0.340, -0.093, -0.420) ( 0.16, 0.05, 0.21)
bond ( 19.196, -25.927, -5.472) ( 19.199, -25.923, -5.468) ( 0.02, 0.01, 0.07)
angle (-20.973, 31.110, 6.384) (-20.971, 31.112, 6.386) ( 0.01, 0.01, 0.03)
strbnd ( -1.801, -4.659, 1.967) ( -1.802, -4.660, 1.966) ( 0.04, 0.02, 0.03)
torsion ( 2.190, -1.303, -1.287) ( 2.190, -1.303, -1.287) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 1.043, 0.681, -2.017) ( 1.043, 0.681, -2.017) ( 0.01, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
14 ( -0.307, -0.668, -1.189) ( -0.302, -0.663, -1.183) ( 0.14, 0.32, 0.49)
bond (-22.467, 22.959, -11.970) (-22.463, 22.963, -11.965) ( 0.01, 0.02, 0.04)
angle ( 20.677, -26.111, 8.252) ( 20.679, -26.109, 8.254) ( 0.01, 0.01, 0.02)
strbnd ( 1.372, -1.663, -0.432) ( 1.371, -1.664, -0.432) ( 0.07, 0.05, 0.02)
torsion ( -0.738, 1.381, 1.027) ( -0.738, 1.381, 1.027) ( 0.00, 0.00, 0.01)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.849, 2.766, 1.934) ( 0.849, 2.766, 1.934) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
15 ( -0.779, -0.703, -0.742) ( -0.774, -0.698, -0.735) ( 0.36, 0.34, 0.45)
bond ( 11.046, -27.491, 7.813) ( 11.049, -27.488, 7.817) ( 0.03, 0.01, 0.06)
angle (-13.695, 29.364, -9.854) (-13.693, 29.366, -9.852) ( 0.01, 0.01, 0.02)
strbnd ( -1.160, 1.909, -1.027) ( -1.161, 1.909, -1.027) ( 0.08, 0.04, 0.03)
torsion ( 0.502, -0.879, -1.143) ( 0.502, -0.879, -1.143) ( 0.00, 0.00, 0.01)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 2.527, -3.606, 3.470) ( 2.528, -3.606, 3.470) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
16 ( -1.065, -0.614, 1.036) ( -1.061, -0.609, 1.042) ( 0.45, 0.30, 0.57)
bond ( -9.763, 20.766, -9.836) ( -9.759, 20.769, -9.832) ( 0.04, 0.02, 0.05)
angle ( 9.857, -21.778, 9.882) ( 9.859, -21.776, 9.884) ( 0.02, 0.01, 0.02)
strbnd ( 0.357, 0.332, 0.998) ( 0.356, 0.331, 0.998) ( 0.03, 0.03, 0.03)
torsion ( -0.978, 0.700, 0.353) ( -0.978, 0.700, 0.353) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.539, -0.634, -0.360) ( -0.539, -0.634, -0.360) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
17 ( -1.087, -1.069, 0.177) ( -1.083, -1.064, 0.183) ( 0.43, 0.46, 0.10)
bond ( -1.901, -13.454, 13.464) ( -1.897, -13.450, 13.468) ( 0.18, 0.03, 0.03)
angle ( 1.193, 9.826, -16.679) ( 1.195, 9.828, -16.677) ( 0.18, 0.02, 0.01)
strbnd ( -3.337, 0.795, 1.409) ( -3.338, 0.794, 1.408) ( 0.03, 0.08, 0.02)
torsion ( 0.974, 1.005, 1.909) ( 0.974, 1.005, 1.909) ( 0.00, 0.01, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 1.983, 0.759, 0.074) ( 1.983, 0.759, 0.074) ( 0.00, 0.00, 0.00)
electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
18 ( -0.972, -1.131, 0.537) ( -0.966, -1.126, 0.543) ( 0.57, 0.45, 0.31)
bond ( 8.970, -7.168, -3.472) ( 8.974, -7.164, -3.467) ( 0.05, 0.06, 0.13)
angle ( -7.660, 2.779, 4.648) ( -7.658, 2.781, 4.650) ( 0.02, 0.07, 0.04)
strbnd ( -0.534, -1.586, 1.106) ( -0.535, -1.587, 1.106) ( 0.03, 0.05, 0.04)
torsion ( -0.534, -0.161, -0.695) ( -0.534, -0.161, -0.695) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.214, 5.005, -1.050) ( -1.214, 5.005, -1.050) ( 0.01, 0.00, 0.00)
electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
19 ( -0.892, -1.390, -0.413) ( -0.887, -1.384, -0.407) ( 0.44, 0.43, 0.23)
bond (-14.431, 0.239, -5.354) (-14.427, 0.243, -5.350) ( 0.03, 0.11, 0.08)
angle ( 5.190, -0.465, 6.381) ( 5.192, -0.463, 6.382) ( 0.04, 0.09, 0.03)
strbnd ( 2.347, -0.745, 1.442) ( 2.346, -0.746, 1.441) ( 0.04, 0.03, 0.03)
torsion ( 0.871, -0.786, -1.907) ( 0.871, -0.786, -1.907) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 5.131, 0.367, -0.974) ( 5.131, 0.367, -0.974) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
20 ( -1.255, 0.127, -0.110) ( -1.249, 0.133, -0.106) ( 0.48, 0.08, 0.05)
bond ( 4.252, -7.565, 15.329) ( 4.256, -7.560, 15.333) ( 0.11, 0.06, 0.03)
angle ( 1.408, 3.130, -7.552) ( 1.409, 3.132, -7.550) ( 0.13, 0.06, 0.03)
strbnd ( 0.392, 0.525, -4.232) ( 0.392, 0.524, -4.233) ( 0.02, 0.03, 0.02)
torsion ( -2.747, 1.008, 0.725) ( -2.747, 1.008, 0.725) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -4.560, 3.029, -4.380) ( -4.560, 3.029, -4.380) ( 0.00, 0.00, 0.00)
electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
21 ( 0.264, 0.125, -0.017) ( 0.269, 0.129, -0.012) ( 0.13, 0.06, 0.01)
bond ( 20.008, -3.510, -2.218) ( 20.012, -3.507, -2.215) ( 0.02, 0.09, 0.15)
angle (-15.231, -7.030, 0.649) (-15.229, -7.028, 0.651) ( 0.01, 0.03, 0.15)
strbnd ( -8.351, 11.149, 4.002) ( -8.352, 11.148, 4.001) ( 0.01, 0.01, 0.02)
torsion ( 1.984, -2.010, -1.712) ( 1.984, -2.010, -1.712) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 1.854, 1.526, -0.737) ( 1.854, 1.526, -0.737) ( 0.00, 0.00, 0.00)
electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
22 ( 0.427, 0.342, -0.042) ( 0.433, 0.348, -0.037) ( 0.25, 0.20, 0.02)
bond ( 4.959, -8.811, -19.046) ( 4.964, -8.806, -19.042) ( 0.09, 0.05, 0.02)
angle ( -3.781, 3.630, 13.839) ( -3.779, 3.632, 13.841) ( 0.05, 0.05, 0.01)
strbnd ( 1.990, -1.284, -2.382) ( 1.989, -1.285, -2.383) ( 0.02, 0.04, 0.04)
torsion ( -0.424, -0.578, 0.131) ( -0.424, -0.578, 0.131) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -2.317, 7.386, 7.417) ( -2.317, 7.386, 7.417) ( 0.01, 0.00, 0.00)
electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
23 ( 0.262, 0.237, 0.013) ( 0.267, 0.243, 0.019) ( 0.12, 0.14, 0.01)
bond ( -9.101, -14.027, 14.486) ( -9.097, -14.023, 14.490) ( 0.04, 0.03, 0.03)
angle ( 10.251, 5.425, -14.704) ( 10.253, 5.427, -14.702) ( 0.02, 0.04, 0.01)
strbnd ( 4.541, -0.227, 0.888) ( 4.540, -0.227, 0.888) ( 0.02, 0.01, 0.06)
torsion ( -1.610, 3.720, 3.452) ( -1.610, 3.720, 3.452) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -3.819, 5.346, -4.109) ( -3.819, 5.346, -4.109) ( 0.00, 0.00, 0.00)
electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
24 ( 0.357, 0.362, 0.364) ( 0.362, 0.367, 0.370) ( 0.18, 0.17, 0.22)
bond ( 21.264, -13.824, -2.826) ( 21.268, -13.820, -2.821) ( 0.02, 0.03, 0.16)
angle (-16.268, 12.918, 11.920) (-16.266, 12.920, 11.922) ( 0.01, 0.02, 0.01)
strbnd ( -2.042, -2.702, 2.306) ( -2.043, -2.703, 2.305) ( 0.04, 0.04, 0.01)
torsion ( 0.242, -0.309, -3.665) ( 0.242, -0.309, -3.665) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -2.840, 4.280, -7.371) ( -2.839, 4.280, -7.371) ( 0.01, 0.00, 0.00)
electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
25 ( 0.298, 0.643, 0.076) ( 0.302, 0.648, 0.081) ( 0.13, 0.32, 0.04)
bond (-17.007, -1.605, 19.177) (-17.004, -1.602, 19.181) ( 0.02, 0.21, 0.02)
angle ( 20.289, -11.578, -20.050) ( 20.291, -11.576, -20.048) ( 0.01, 0.02, 0.01)
strbnd ( 0.219, 4.268, -0.478) ( 0.218, 4.267, -0.478) ( 0.02, 0.02, 0.02)
torsion ( -1.834, 2.984, 4.550) ( -1.834, 2.984, 4.550) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.369, 6.574, -3.124) ( -1.369, 6.574, -3.124) ( 0.01, 0.00, 0.00)
electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
26 ( 1.702, -0.982, 0.019) ( 1.706, -0.964, 0.099) ( 0.20, 1.69, 0.15)
bond ( 15.847, -1.098, -7.962) ( 15.850, -1.095, -7.959) ( 0.02, 0.29, 0.04)
angle (-11.285, -1.723, 11.202) (-11.283, -1.722, 11.203) ( 0.02, 0.12, 0.02)
strbnd ( -2.536, 2.403, 1.664) ( -2.537, 2.402, 1.663) ( 0.03, 0.03, 0.04)
torsion ( 1.195, -2.901, -3.945) ( 1.195, -2.901, -3.945) ( 0.00, 0.00, 0.01)
oop ( 0.005, -0.076, -0.452) ( 0.004, -0.063, -0.376) ( 0.00, 0.10, 3.40)
vdw ( -1.368, 2.242, -0.525) ( -1.367, 2.242, -0.525) ( 0.01, 0.00, 0.00)
electro ( -0.155, 0.173, 0.037) ( -0.155, 0.173, 0.037) ( 0.00, 0.00, 0.00)
27 ( 0.236, 0.612, 0.037) ( 0.242, 0.618, 0.042) ( 0.14, 0.35, 0.02)
bond ( 5.055, -10.233, -17.302) ( 5.059, -10.229, -17.298) ( 0.09, 0.04, 0.02)
angle ( -3.183, 7.842, 10.800) ( -3.181, 7.843, 10.802) ( 0.06, 0.02, 0.02)
strbnd ( 1.203, 0.907, -0.607) ( 1.203, 0.907, -0.608) ( 0.04, 0.05, 0.06)
torsion ( -0.959, -0.405, -0.114) ( -0.959, -0.405, -0.114) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.881, 2.501, 7.260) ( -1.880, 2.501, 7.260) ( 0.01, 0.00, 0.00)
electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
28 ( 2.639, -0.334, -0.722) ( 2.643, -0.333, -0.718) ( 0.16, 0.06, 0.35)
bond ( 7.820, 3.623, -3.208) ( 7.824, 3.624, -3.204) ( 0.05, 0.03, 0.12)
angle ( -2.167, 1.247, 4.426) ( -2.166, 1.247, 4.428) ( 0.01, 0.03, 0.03)
strbnd ( 0.310, 0.219, 0.140) ( 0.310, 0.219, 0.140) ( 0.00, 0.00, 0.01)
torsion ( 0.871, -2.454, -0.635) ( 0.871, -2.454, -0.635) ( 0.00, 0.00, 0.00)
oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -3.614, -2.920, -1.379) ( -3.614, -2.920, -1.379) ( 0.00, 0.00, 0.00)
electro ( -0.581, -0.048, -0.068) ( -0.581, -0.048, -0.068) ( 0.00, 0.00, 0.00)
29 ( 0.408, 0.492, 0.031) ( 0.409, 0.493, 0.034) ( 0.03, 0.06, 0.01)
bond ( -1.093, 2.730, 5.745) ( -1.093, 2.731, 5.748) ( 0.01, 0.02, 0.04)
angle ( -0.447, -1.804, 0.772) ( -0.446, -1.803, 0.772) ( 0.03, 0.03, 0.01)
strbnd ( -0.651, -1.825, -2.101) ( -0.651, -1.825, -2.101) ( 0.00, 0.00, 0.00)
torsion ( 1.322, -0.173, 0.334) ( 1.322, -0.173, 0.334) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 1.277, 1.563, -4.719) ( 1.277, 1.563, -4.719) ( 0.01, 0.00, 0.00)
electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
30 ( 0.503, 0.033, 0.106) ( 0.504, 0.034, 0.109) ( 0.04, 0.00, 0.03)
bond ( 0.388, -0.566, -1.877) ( 0.388, -0.566, -1.874) ( 0.01, 0.02, 0.16)
angle ( -1.222, 1.435, -0.686) ( -1.222, 1.436, -0.686) ( 0.05, 0.04, 0.00)
strbnd ( -0.562, 0.515, 1.009) ( -0.562, 0.515, 1.009) ( 0.00, 0.00, 0.00)
torsion ( -1.037, 0.246, -0.289) ( -1.037, 0.246, -0.289) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 2.936, -1.598, 1.950) ( 2.936, -1.598, 1.950) ( 0.00, 0.01, 0.00)
electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
31 ( 0.438, 0.182, 0.134) ( 0.439, 0.183, 0.137) ( 0.04, 0.02, 0.04)
bond ( -1.114, 1.979, 6.032) ( -1.114, 1.980, 6.035) ( 0.01, 0.02, 0.05)
angle ( -0.690, 1.900, -0.751) ( -0.689, 1.901, -0.751) ( 0.04, 0.03, 0.01)
strbnd ( 0.022, -0.078, -2.039) ( 0.022, -0.078, -2.039) ( 0.00, 0.00, 0.00)
torsion ( 0.783, 1.067, -0.206) ( 0.783, 1.067, -0.206) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 1.437, -4.688, -2.903) ( 1.437, -4.687, -2.903) ( 0.01, 0.00, 0.00)
electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
32 ( 1.763, 0.235, -0.010) ( 1.764, 0.236, -0.007) ( 0.05, 0.03, 0.00)
bond ( -0.495, 1.091, 2.241) ( -0.495, 1.092, 2.244) ( 0.01, 0.06, 0.12)
angle ( -0.145, 0.135, -0.098) ( -0.144, 0.135, -0.098) ( 0.01, 0.01, 0.00)
strbnd ( -0.003, -0.325, -0.202) ( -0.003, -0.325, -0.202) ( 0.00, 0.00, 0.00)
torsion ( 1.861, 0.535, 0.150) ( 1.861, 0.535, 0.150) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.545, -1.202, -2.101) ( 0.545, -1.202, -2.101) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
33 ( 0.648, 0.036, -0.155) ( 0.650, 0.037, -0.153) ( 0.11, 0.00, 0.03)
bond ( 2.130, -0.511, 2.443) ( 2.132, -0.511, 2.445) ( 0.07, 0.00, 0.08)
angle ( 2.580, -0.905, -2.439) ( 2.580, -0.904, -2.439) ( 0.01, 0.05, 0.01)
strbnd ( -0.613, 0.221, -1.607) ( -0.613, 0.221, -1.607) ( 0.00, 0.00, 0.00)
torsion ( -2.226, 0.124, 1.967) ( -2.226, 0.125, 1.967) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.223, 1.107, -0.518) ( -1.223, 1.107, -0.518) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
34 ( 0.623, -0.025, -0.099) ( 0.624, -0.024, -0.096) ( 0.07, 0.00, 0.02)
bond ( 1.205, -1.083, -2.206) ( 1.205, -1.082, -2.204) ( 0.05, 0.05, 0.10)
angle ( 4.429, -0.679, 2.755) ( 4.430, -0.679, 2.755) ( 0.01, 0.03, 0.01)
strbnd ( -0.025, 0.560, 1.229) ( -0.025, 0.560, 1.229) ( 0.00, 0.00, 0.00)
torsion ( -1.189, -0.747, -0.284) ( -1.189, -0.747, -0.284) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -3.797, 1.923, -1.593) ( -3.797, 1.923, -1.593) ( 0.00, 0.00, 0.00)
electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
35 ( 0.727, 0.236, 0.113) ( 0.728, 0.237, 0.115) ( 0.07, 0.02, 0.03)
bond ( -1.135, 1.111, 3.160) ( -1.134, 1.111, 3.163) ( 0.03, 0.03, 0.08)
angle ( 2.191, 0.137, 0.737) ( 2.191, 0.138, 0.737) ( 0.03, 0.01, 0.01)
strbnd ( 1.028, -1.182, -0.643) ( 1.028, -1.182, -0.643) ( 0.00, 0.00, 0.00)
torsion ( 0.059, -1.190, 0.439) ( 0.059, -1.190, 0.439) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.416, 1.359, -3.581) ( -1.416, 1.359, -3.581) ( 0.00, 0.00, 0.00)
electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
36 ( 0.488, 0.270, -0.116) ( 0.489, 0.274, -0.116) ( 0.04, 0.09, 0.01)
bond ( 0.456, -2.299, 0.220) ( 0.456, -2.296, 0.220) ( 0.01, 0.14, 0.00)
angle ( 2.467, 0.624, 1.393) ( 2.468, 0.624, 1.393) ( 0.02, 0.00, 0.04)
strbnd ( 0.024, 1.326, 0.945) ( 0.024, 1.326, 0.945) ( 0.00, 0.00, 0.00)
torsion ( 0.177, -0.003, -0.400) ( 0.177, -0.003, -0.399) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -2.636, 0.622, -2.274) ( -2.636, 0.622, -2.274) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
37 ( 0.151, 1.287, 0.431) ( 0.152, 1.288, 0.434) ( 0.02, 0.05, 0.13)
bond ( 1.073, -0.388, -2.975) ( 1.074, -0.388, -2.972) ( 0.04, 0.00, 0.10)
angle ( -0.794, 2.840, -0.658) ( -0.793, 2.841, -0.658) ( 0.04, 0.02, 0.00)
strbnd ( -0.284, 0.981, 1.653) ( -0.284, 0.981, 1.653) ( 0.00, 0.00, 0.00)
torsion ( -1.057, -0.640, -0.298) ( -1.057, -0.640, -0.298) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 1.212, -1.506, 2.709) ( 1.212, -1.506, 2.709) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
38 ( 0.339, 0.476, 1.257) ( 0.340, 0.479, 1.258) ( 0.03, 0.15, 0.04)
bond ( -0.805, 4.071, 0.318) ( -0.805, 4.074, 0.318) ( 0.01, 0.08, 0.00)
angle ( 5.353, 1.181, -1.582) ( 5.354, 1.181, -1.581) ( 0.01, 0.00, 0.03)
strbnd ( 0.930, -1.391, -0.658) ( 0.930, -1.391, -0.658) ( 0.00, 0.00, 0.00)
torsion ( -1.899, -0.571, 2.506) ( -1.899, -0.571, 2.506) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -3.240, -2.814, 0.673) ( -3.240, -2.814, 0.673) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
39 ( -0.459, 2.457, -0.480) ( -0.460, 2.464, -0.456) ( 0.02, 0.30, 1.11)
bond ( -0.322, 6.022, -1.065) ( -0.322, 6.026, -1.065) ( 0.00, 0.06, 0.01)
angle ( -3.546, -0.243, -0.303) ( -3.546, -0.243, -0.303) ( 0.02, 0.00, 0.00)
strbnd ( 0.529, -2.091, 0.417) ( 0.529, -2.091, 0.417) ( 0.00, 0.00, 0.00)
torsion ( 0.017, 0.060, 0.336) ( 0.017, 0.060, 0.337) ( 0.00, 0.00, 0.01)
oop ( 0.010, -0.029, -0.170) ( 0.009, -0.026, -0.147) ( 0.00, 0.01, 0.39)
vdw ( 2.635, -1.088, 0.220) ( 2.635, -1.088, 0.220) ( 0.00, 0.00, 0.00)
electro ( 0.219, -0.174, 0.085) ( 0.219, -0.174, 0.085) ( 0.00, 0.00, 0.00)
40 ( 0.840, -0.019, -0.312) ( 0.841, -0.018, -0.309) ( 0.11, 0.00, 0.07)
bond ( -1.264, 0.699, -1.919) ( -1.263, 0.699, -1.917) ( 0.07, 0.02, 0.11)
angle ( 0.476, 0.291, -0.208) ( 0.477, 0.292, -0.208) ( 0.02, 0.02, 0.00)
strbnd ( 0.323, 0.150, 1.507) ( 0.323, 0.150, 1.507) ( 0.00, 0.00, 0.00)
torsion ( 0.949, 0.716, -0.364) ( 0.949, 0.716, -0.364) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.355, -1.875, 0.672) ( 0.355, -1.875, 0.672) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
41 ( 0.302, 0.253, -0.644) ( 0.303, 0.254, -0.641) ( 0.04, 0.02, 0.15)
bond ( -1.052, 0.652, 1.694) ( -1.051, 0.653, 1.696) ( 0.08, 0.02, 0.13)
angle ( 1.336, 3.153, -0.385) ( 1.337, 3.153, -0.384) ( 0.03, 0.02, 0.01)
strbnd ( 0.202, 0.175, -1.360) ( 0.202, 0.175, -1.360) ( 0.00, 0.00, 0.00)
torsion ( -0.348, -0.299, -0.101) ( -0.348, -0.299, -0.101) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.164, -3.428, -0.491) ( 0.164, -3.428, -0.491) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
42 ( 0.242, -0.051, 0.087) ( 0.243, -0.051, 0.090) ( 0.02, 0.00, 0.03)
bond ( 0.344, 0.091, -1.789) ( 0.344, 0.091, -1.786) ( 0.00, 0.00, 0.18)
angle ( -2.274, 1.718, -0.351) ( -2.274, 1.718, -0.351) ( 0.02, 0.03, 0.00)
strbnd ( 0.055, 0.966, 0.467) ( 0.055, 0.966, 0.467) ( 0.00, 0.00, 0.00)
torsion ( 0.347, 0.529, 0.094) ( 0.347, 0.529, 0.094) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 1.770, -3.355, 1.666) ( 1.770, -3.355, 1.666) ( 0.00, 0.00, 0.00)
electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
43 ( 0.647, 0.422, -0.099) ( 0.648, 0.424, -0.099) ( 0.07, 0.12, 0.01)
bond ( -0.598, 1.361, 0.419) ( -0.597, 1.363, 0.420) ( 0.03, 0.19, 0.01)
angle ( 0.254, 1.061, -3.086) ( 0.255, 1.061, -3.085) ( 0.01, 0.01, 0.02)
strbnd ( 0.585, 0.274, -0.771) ( 0.585, 0.274, -0.771) ( 0.00, 0.00, 0.00)
torsion ( -0.431, -0.894, 2.291) ( -0.431, -0.894, 2.291) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.837, -1.379, 1.046) ( 0.837, -1.379, 1.046) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
44 ( -0.948, 0.980, 0.797) ( -0.947, 0.982, 0.799) ( 0.08, 0.11, 0.21)
bond ( -0.079, -0.094, -0.209) ( -0.078, -0.094, -0.207) ( 0.00, 0.00, 0.05)
angle ( -1.561, 3.754, -1.115) ( -1.561, 3.755, -1.115) ( 0.03, 0.01, 0.01)
strbnd ( -1.025, 0.299, 0.384) ( -1.025, 0.299, 0.384) ( 0.00, 0.00, 0.00)
torsion ( 0.309, -1.025, 0.349) ( 0.309, -1.025, 0.349) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 1.408, -1.954, 1.389) ( 1.408, -1.954, 1.389) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
45 ( 0.684, 0.907, 1.369) ( 0.687, 0.908, 1.370) ( 0.16, 0.08, 0.09)
bond ( -1.901, 0.820, 1.194) ( -1.899, 0.820, 1.195) ( 0.11, 0.03, 0.07)
angle ( -0.217, -0.147, -0.244) ( -0.216, -0.146, -0.243) ( 0.00, 0.01, 0.01)
strbnd ( -0.303, -0.559, -1.117) ( -0.303, -0.559, -1.117) ( 0.00, 0.00, 0.00)
torsion ( 1.043, 1.144, 0.873) ( 1.043, 1.144, 0.873) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 2.062, -0.352, 0.663) ( 2.062, -0.352, 0.663) ( 0.00, 0.00, 0.00)
electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
46 ( 0.367, -0.348, 0.007) ( 0.368, -0.346, 0.010) ( 0.03, 0.04, 0.00)
bond ( -0.743, 1.942, 5.648) ( -0.743, 1.943, 5.651) ( 0.01, 0.02, 0.05)
angle ( -0.834, 2.429, -0.945) ( -0.833, 2.430, -0.945) ( 0.05, 0.03, 0.01)
strbnd ( -0.401, -0.284, -2.968) ( -0.401, -0.284, -2.968) ( 0.00, 0.00, 0.00)
torsion ( -0.439, -1.217, 0.361) ( -0.439, -1.217, 0.361) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 2.784, -3.218, -2.089) ( 2.784, -3.218, -2.089) ( 0.00, 0.01, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
47 ( 0.015, -0.265, 0.203) ( 0.016, -0.264, 0.204) ( 0.00, 0.04, 0.03)
bond ( 0.405, -0.387, -0.424) ( 0.406, -0.386, -0.423) ( 0.05, 0.04, 0.05)
angle ( -2.172, -2.780, 0.450) ( -2.171, -2.779, 0.451) ( 0.02, 0.01, 0.02)
strbnd ( -0.734, 0.044, 1.793) ( -0.734, 0.044, 1.793) ( 0.00, 0.00, 0.00)
torsion ( -0.276, -0.075, -0.196) ( -0.276, -0.075, -0.196) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 2.791, 2.933, -1.421) ( 2.791, 2.933, -1.421) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
48 ( -0.723, -0.153, -2.370) ( -0.721, -0.151, -2.369) ( 0.12, 0.03, 0.05)
bond ( -0.977, 1.037, 0.786) ( -0.976, 1.038, 0.787) ( 0.12, 0.13, 0.06)
angle ( -0.242, 0.074, -0.397) ( -0.241, 0.074, -0.397) ( 0.01, 0.00, 0.01)
strbnd ( 0.015, -0.149, -2.101) ( 0.015, -0.149, -2.101) ( 0.00, 0.00, 0.00)
torsion ( -0.303, 0.391, -0.890) ( -0.303, 0.391, -0.890) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.783, -1.505, 0.233) ( 0.783, -1.505, 0.233) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
49 ( 0.608, -1.419, -1.523) ( 0.609, -1.418, -1.520) ( 0.04, 0.06, 0.21)
bond ( -0.234, 0.800, -3.501) ( -0.234, 0.800, -3.498) ( 0.00, 0.01, 0.09)
angle ( -0.364, -2.283, -0.498) ( -0.363, -2.283, -0.498) ( 0.02, 0.02, 0.00)
strbnd ( -1.308, 0.802, 1.925) ( -1.308, 0.802, 1.925) ( 0.00, 0.00, 0.00)
torsion ( 1.209, -1.267, -0.371) ( 1.209, -1.267, -0.371) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 1.305, 0.529, 0.922) ( 1.305, 0.529, 0.922) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
50 ( -1.926, -0.688, -1.325) ( -1.925, -0.687, -1.323) ( 0.05, 0.11, 0.15)
bond ( 1.132, -1.684, -2.127) ( 1.132, -1.683, -2.125) ( 0.04, 0.07, 0.08)
angle ( -0.386, 0.713, -0.771) ( -0.386, 0.714, -0.771) ( 0.02, 0.03, 0.02)
strbnd ( -0.234, -0.477, 1.916) ( -0.234, -0.478, 1.916) ( 0.00, 0.00, 0.00)
torsion ( -0.839, 0.814, -1.092) ( -0.839, 0.814, -1.092) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.600, -0.054, 0.749) ( -1.600, -0.054, 0.749) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
51 ( 0.141, -0.997, -1.237) ( 0.142, -0.996, -1.234) ( 0.01, 0.10, 0.23)
bond ( -0.459, 0.602, -1.366) ( -0.459, 0.603, -1.364) ( 0.01, 0.03, 0.19)
angle ( -4.840, -2.593, 0.483) ( -4.839, -2.592, 0.483) ( 0.01, 0.02, 0.01)
strbnd ( -0.066, -0.914, -1.669) ( -0.066, -0.914, -1.669) ( 0.00, 0.00, 0.00)
torsion ( 0.609, -0.569, -0.456) ( 0.609, -0.569, -0.456) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 4.897, 2.477, 1.772) ( 4.897, 2.477, 1.772) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
52 ( -2.339, 0.741, 1.932) ( -2.338, 0.742, 1.935) ( 0.04, 0.05, 0.15)
bond ( -0.579, 0.431, -1.609) ( -0.579, 0.431, -1.606) ( 0.02, 0.01, 0.17)
angle ( -0.609, 2.084, 0.779) ( -0.609, 2.085, 0.779) ( 0.03, 0.02, 0.01)
strbnd ( 0.098, 0.859, 1.399) ( 0.098, 0.859, 1.399) ( 0.00, 0.00, 0.00)
torsion ( -0.384, -0.338, 0.048) ( -0.384, -0.338, 0.048) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.864, -2.295, 1.315) ( -0.864, -2.295, 1.315) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
53 ( 0.056, -1.491, 2.539) ( 0.057, -1.489, 2.541) ( 0.01, 0.13, 0.06)
bond ( -1.594, 2.825, 2.595) ( -1.593, 2.827, 2.597) ( 0.03, 0.05, 0.05)
angle ( -1.514, -2.295, 1.569) ( -1.514, -2.295, 1.569) ( 0.03, 0.01, 0.02)
strbnd ( 0.494, -0.602, -2.308) ( 0.494, -0.602, -2.308) ( 0.00, 0.00, 0.00)
torsion ( 1.240, -0.042, 0.806) ( 1.240, -0.042, 0.806) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 1.431, -1.377, -0.123) ( 1.431, -1.377, -0.123) ( 0.00, 0.00, 0.00)
electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
54 ( -1.751, -1.353, 0.152) ( -1.750, -1.352, 0.155) ( 0.04, 0.06, 0.05)
bond ( -0.353, 0.090, 4.018) ( -0.353, 0.090, 4.021) ( 0.00, 0.00, 0.08)
angle ( -0.173, -0.584, -0.002) ( -0.173, -0.583, -0.002) ( 0.01, 0.04, 0.00)
strbnd ( 0.100, -0.938, -1.958) ( 0.100, -0.938, -1.958) ( 0.00, 0.00, 0.00)
torsion ( -1.477, -0.328, -0.122) ( -1.476, -0.328, -0.122) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.153, 0.407, -1.784) ( 0.153, 0.407, -1.784) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
55 ( -0.691, -0.566, -0.526) ( -0.688, -0.566, -0.525) ( 0.22, 0.04, 0.04)
bond ( -0.658, -0.057, -0.193) ( -0.655, -0.057, -0.193) ( 0.21, 0.00, 0.01)
angle ( 0.205, -4.548, 0.655) ( 0.205, -4.547, 0.655) ( 0.00, 0.01, 0.03)
strbnd ( -0.169, -0.573, -0.356) ( -0.169, -0.573, -0.356) ( 0.00, 0.00, 0.00)
torsion ( 0.064, 0.110, -0.250) ( 0.064, 0.110, -0.250) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.132, 4.501, -0.381) ( -0.132, 4.502, -0.381) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
56 ( -1.939, -2.205, 0.809) ( -1.938, -2.204, 0.812) ( 0.03, 0.03, 0.27)
bond ( -0.033, -0.223, -1.036) ( -0.033, -0.223, -1.033) ( 0.00, 0.00, 0.31)
angle ( 0.267, -3.200, 0.682) ( 0.267, -3.200, 0.682) ( 0.01, 0.02, 0.00)
strbnd ( 0.445, -0.392, 0.323) ( 0.445, -0.392, 0.323) ( 0.00, 0.00, 0.00)
torsion ( -0.267, -0.189, 0.049) ( -0.267, -0.189, 0.049) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -2.350, 1.799, 0.791) ( -2.350, 1.799, 0.791) ( 0.00, 0.00, 0.00)
electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
57 ( -0.222, -0.711, 1.702) ( -0.221, -0.708, 1.703) ( 0.02, 0.16, 0.07)
bond ( -1.423, -3.015, 1.849) ( -1.423, -3.013, 1.849) ( 0.03, 0.07, 0.04)
angle ( 1.191, -0.586, -0.038) ( 1.192, -0.586, -0.038) ( 0.04, 0.01, 0.00)
strbnd ( 0.927, 0.636, -0.840) ( 0.927, 0.636, -0.840) ( 0.00, 0.00, 0.00)
torsion ( 0.670, 0.208, 0.854) ( 0.670, 0.208, 0.854) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.587, 2.046, -0.123) ( -1.587, 2.046, -0.123) ( 0.00, 0.00, 0.00)
electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
58 ( -1.065, -1.279, -1.213) ( -1.063, -1.277, -1.212) ( 0.14, 0.19, 0.05)
bond ( -0.341, 0.461, 0.108) ( -0.340, 0.463, 0.108) ( 0.04, 0.10, 0.00)
angle ( -2.386, -1.529, -0.965) ( -2.386, -1.529, -0.964) ( 0.01, 0.01, 0.04)
strbnd ( -0.455, -0.647, -0.480) ( -0.455, -0.647, -0.480) ( 0.00, 0.00, 0.00)
torsion ( 0.014, 0.020, -0.041) ( 0.014, 0.020, -0.041) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 2.104, 0.416, 0.164) ( 2.104, 0.416, 0.164) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
59 ( -1.070, -1.140, -0.343) ( -1.069, -1.138, -0.342) ( 0.10, 0.20, 0.03)
bond ( -1.369, -2.487, 1.248) ( -1.368, -2.484, 1.248) ( 0.05, 0.09, 0.04)
angle ( -1.624, 0.072, -1.636) ( -1.623, 0.072, -1.636) ( 0.03, 0.00, 0.03)
strbnd ( -0.372, 0.804, -0.765) ( -0.372, 0.804, -0.765) ( 0.00, 0.00, 0.00)
torsion ( -0.290, 0.448, 0.574) ( -0.290, 0.448, 0.574) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 2.584, 0.022, 0.237) ( 2.584, 0.022, 0.237) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
60 ( -0.358, -1.910, -0.423) ( -0.357, -1.909, -0.420) ( 0.02, 0.03, 0.14)
bond ( 0.061, -0.358, -2.470) ( 0.061, -0.358, -2.467) ( 0.00, 0.00, 0.13)
angle ( -2.334, -1.222, 0.119) ( -2.334, -1.222, 0.119) ( 0.02, 0.04, 0.00)
strbnd ( -0.879, 0.068, 0.565) ( -0.879, 0.068, 0.565) ( 0.00, 0.00, 0.00)
torsion ( 0.016, -0.218, 0.032) ( 0.016, -0.218, 0.032) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 2.778, -0.179, 1.331) ( 2.778, -0.179, 1.331) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
61 ( -1.170, -0.189, 0.037) ( -1.168, -0.188, 0.038) ( 0.25, 0.01, 0.00)
bond ( -0.428, -0.103, -0.175) ( -0.426, -0.103, -0.175) ( 0.12, 0.00, 0.01)
angle ( -0.331, -3.245, 2.709) ( -0.331, -3.244, 2.710) ( 0.00, 0.01, 0.02)
strbnd ( -0.890, -0.655, 0.505) ( -0.890, -0.655, 0.505) ( 0.00, 0.00, 0.00)
torsion ( -0.146, 0.349, 0.151) ( -0.146, 0.349, 0.152) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.626, 3.464, -3.153) ( 0.626, 3.464, -3.153) ( 0.00, 0.00, 0.00)
electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
62 ( -1.757, 0.318, 0.260) ( -1.756, 0.322, 0.261) ( 0.03, 0.11, 0.02)
bond ( 0.021, 0.242, -0.008) ( 0.021, 0.246, -0.008) ( 0.00, 0.08, 0.00)
angle ( 2.576, -0.098, 3.676) ( 2.576, -0.098, 3.677) ( 0.02, 0.00, 0.01)
strbnd ( 0.261, 0.641, 0.904) ( 0.261, 0.642, 0.904) ( 0.00, 0.00, 0.00)
torsion ( 1.156, -0.106, -0.183) ( 1.156, -0.106, -0.183) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -5.770, -0.362, -4.129) ( -5.770, -0.362, -4.129) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
63 ( -1.163, 0.855, -0.571) ( -1.161, 0.856, -0.570) ( 0.16, 0.08, 0.09)
bond ( -1.786, 1.024, 1.583) ( -1.785, 1.024, 1.584) ( 0.09, 0.05, 0.08)
angle ( 0.428, -0.094, 0.542) ( 0.428, -0.094, 0.543) ( 0.01, 0.00, 0.02)
strbnd ( 0.673, -0.673, 0.446) ( 0.673, -0.673, 0.446) ( 0.00, 0.00, 0.00)
torsion ( -0.227, -0.276, -0.077) ( -0.227, -0.276, -0.077) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.250, 0.874, -3.065) ( -0.250, 0.874, -3.065) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
64 ( 0.790, -0.989, 0.790) ( 0.793, -0.989, 0.791) ( 0.25, 0.06, 0.06)
bond ( 0.666, 0.107, -0.162) ( 0.670, 0.108, -0.162) ( 0.21, 0.00, 0.00)
angle ( -0.821, -2.989, -5.388) ( -0.821, -2.989, -5.387) ( 0.00, 0.02, 0.01)
strbnd ( -1.303, -0.763, -0.758) ( -1.303, -0.763, -0.758) ( 0.00, 0.00, 0.00)
torsion ( 0.159, -0.563, 0.283) ( 0.159, -0.563, 0.283) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 2.089, 3.218, 6.815) ( 2.089, 3.218, 6.815) ( 0.00, 0.00, 0.00)
electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
65 ( 1.612, 1.583, -0.244) ( 1.613, 1.584, -0.242) ( 0.09, 0.07, 0.05)
bond ( -0.305, 0.226, -0.426) ( -0.304, 0.227, -0.424) ( 0.03, 0.01, 0.08)
angle ( 3.626, -2.262, -3.808) ( 3.626, -2.262, -3.808) ( 0.01, 0.02, 0.01)
strbnd ( 0.994, -1.017, -0.192) ( 0.994, -1.017, -0.192) ( 0.00, 0.00, 0.00)
torsion ( 0.256, 0.264, -0.043) ( 0.256, 0.264, -0.043) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -2.959, 4.372, 4.225) ( -2.958, 4.372, 4.225) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
66 ( -1.078, 0.552, -0.760) ( -1.078, 0.556, -0.759) ( 0.06, 0.19, 0.05)
bond ( 0.016, 0.113, 0.003) ( 0.016, 0.116, 0.003) ( 0.00, 0.04, 0.00)
angle ( 2.563, -0.264, -3.412) ( 2.563, -0.264, -3.411) ( 0.02, 0.00, 0.02)
strbnd ( 0.510, 0.950, -1.109) ( 0.510, 0.950, -1.109) ( 0.00, 0.00, 0.00)
torsion ( -0.450, 0.067, -0.151) ( -0.450, 0.067, -0.151) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -3.718, -0.314, 3.909) ( -3.717, -0.314, 3.909) ( 0.00, 0.00, 0.00)
electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
67 ( 0.335, 0.250, 0.082) ( 0.336, 0.253, 0.082) ( 0.02, 0.08, 0.00)
bond ( 0.214, -2.095, 0.090) ( 0.214, -2.092, 0.090) ( 0.00, 0.16, 0.00)
angle ( 1.574, 0.246, 1.978) ( 1.575, 0.246, 1.979) ( 0.04, 0.00, 0.03)
strbnd ( -0.777, 1.004, 0.844) ( -0.777, 1.004, 0.844) ( 0.00, 0.00, 0.00)
torsion ( 0.181, -0.026, -1.050) ( 0.181, -0.026, -1.050) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.857, 1.121, -1.781) ( -0.857, 1.121, -1.781) ( 0.00, 0.00, 0.00)
electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
68 ( 0.121, 0.190, 0.044) ( 0.122, 0.191, 0.047) ( 0.01, 0.02, 0.01)
bond ( -0.946, 0.945, 2.916) ( -0.946, 0.945, 2.919) ( 0.03, 0.03, 0.09)
angle ( 2.086, -0.263, 0.761) ( 2.086, -0.263, 0.761) ( 0.03, 0.01, 0.01)
strbnd ( 0.013, -1.433, -0.930) ( 0.013, -1.433, -0.930) ( 0.00, 0.00, 0.00)
torsion ( 0.192, -1.114, 0.423) ( 0.192, -1.114, 0.423) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.224, 2.055, -3.126) ( -1.224, 2.055, -3.126) ( 0.01, 0.00, 0.00)
electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
69 ( 0.670, 0.306, 0.584) ( 0.671, 0.308, 0.587) ( 0.08, 0.04, 0.14)
bond ( -0.089, 0.102, 0.156) ( -0.088, 0.103, 0.158) ( 0.01, 0.01, 0.03)
angle ( 0.439, -2.980, 2.180) ( 0.440, -2.979, 2.180) ( 0.02, 0.02, 0.01)
strbnd ( 0.329, 0.312, 1.723) ( 0.329, 0.312, 1.723) ( 0.00, 0.00, 0.00)
torsion ( 0.972, -0.601, 0.932) ( 0.972, -0.601, 0.933) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.982, 3.473, -4.407) ( -0.982, 3.473, -4.407) ( 0.01, 0.00, 0.00)
electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
70 ( 0.106, 0.582, 0.566) ( 0.107, 0.583, 0.568) ( 0.02, 0.04, 0.13)
bond ( 1.818, -0.560, 2.482) ( 1.819, -0.560, 2.484) ( 0.06, 0.01, 0.08)
angle ( -0.401, -1.568, -0.060) ( -0.400, -1.567, -0.060) ( 0.01, 0.04, 0.00)
strbnd ( -0.251, -0.339, -2.165) ( -0.251, -0.339, -2.165) ( 0.00, 0.00, 0.00)
torsion ( -1.175, 0.745, 1.028) ( -1.175, 0.745, 1.028) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.115, 2.304, -0.719) ( 0.115, 2.304, -0.719) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
71 ( 0.738, 0.197, 0.250) ( 0.741, 0.198, 0.251) ( 0.20, 0.02, 0.02)
bond ( 1.848, 0.749, -0.682) ( 1.850, 0.749, -0.682) ( 0.14, 0.03, 0.02)
angle ( -0.676, -2.968, -5.094) ( -0.676, -2.967, -5.094) ( 0.01, 0.02, 0.01)
strbnd ( -1.187, -1.166, -0.503) ( -1.187, -1.166, -0.503) ( 0.00, 0.00, 0.00)
torsion ( 0.213, -0.324, 0.223) ( 0.213, -0.324, 0.223) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 0.541, 3.906, 6.307) ( 0.541, 3.906, 6.307) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
72 ( 0.699, 1.329, -0.078) ( 0.701, 1.330, -0.076) ( 0.13, 0.05, 0.02)
bond ( -0.821, 0.235, -0.916) ( -0.820, 0.235, -0.914) ( 0.12, 0.00, 0.17)
angle ( 3.757, -0.301, -3.447) ( 3.757, -0.301, -3.447) ( 0.01, 0.01, 0.01)
strbnd ( 1.187, -0.802, -0.115) ( 1.187, -0.802, -0.115) ( 0.00, 0.00, 0.00)
torsion ( -0.090, -0.149, 0.042) ( -0.090, -0.149, 0.042) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -3.334, 2.346, 4.357) ( -3.333, 2.346, 4.357) ( 0.00, 0.00, 0.00)
electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
73 ( -0.259, 0.501, -0.385) ( -0.258, 0.505, -0.385) ( 0.01, 0.17, 0.02)
bond ( -0.024, 0.218, -0.017) ( -0.024, 0.221, -0.017) ( 0.00, 0.07, 0.00)
angle ( 2.747, 0.023, -3.607) ( 2.748, 0.023, -3.606) ( 0.02, 0.00, 0.02)
strbnd ( 0.214, 0.580, -1.173) ( 0.214, 0.580, -1.173) ( 0.00, 0.00, 0.00)
torsion ( -0.122, -0.015, -0.032) ( -0.122, -0.015, -0.032) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -3.075, -0.304, 4.442) ( -3.075, -0.304, 4.443) ( 0.00, 0.00, 0.00)
electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
74 ( 0.137, 2.170, -1.424) ( 0.139, 2.171, -1.421) ( 0.03, 0.04, 0.25)
bond ( -0.028, -0.019, -0.043) ( -0.027, -0.018, -0.040) ( 0.00, 0.00, 0.01)
angle ( 2.217, 0.907, -1.911) ( 2.217, 0.907, -1.911) ( 0.01, 0.00, 0.01)
strbnd ( 0.644, 0.343, 0.113) ( 0.644, 0.343, 0.113) ( 0.01, 0.00, 0.00)
torsion ( -0.820, 1.602, -0.191) ( -0.820, 1.602, -0.191) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.896, -0.668, 0.650) ( -1.896, -0.668, 0.650) ( 0.00, 0.00, 0.00)
electro ( 0.020, 0.005, -0.042) ( 0.020, 0.005, -0.042) ( 0.00, 0.00, 0.00)
ok 22 # gradients
ok 23 # energy
----------------------------------------------------------------------------------------
VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ciprofloxacin.gpr
ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%)
----------------------------------------------------------------------------------------
1 ( -0.390, -0.080, -0.086) ( -0.400, -0.036, -0.040) ( 0.41, 0.35, 0.40)
bond ( 6.718, 6.276, -0.511) ( 6.723, 6.283, -0.510) ( 0.07, 0.11, 0.05)
angle ( 7.350, 2.161, 1.524) ( 7.352, 2.163, 1.524) ( 0.02, 0.08, 0.00)
strbnd ( -5.562, -3.003, -0.620) ( -5.562, -3.004, -0.620) ( 0.00, 0.02, 0.00)
torsion ( 0.209, -0.213, -0.135) ( 0.209, -0.213, -0.134) ( 0.00, 0.00, 0.01)
oop ( 0.102, -0.210, -0.295) ( 0.085, -0.175, -0.250) ( 0.17, 0.74, 1.31)
vdw ( -9.274, -5.085, -0.061) ( -9.274, -5.085, -0.061) ( 0.00, 0.00, 0.00)
electro ( 0.067, -0.005, 0.012) ( 0.067, -0.005, 0.012) ( 0.00, 0.00, 0.00)
2 ( -0.546, -0.957, 0.155) ( -0.544, -0.941, 0.181) ( 0.08, 1.49, 0.40)
bond ( 5.859, -4.939, 3.180) ( 5.864, -4.931, 3.182) ( 0.09, 0.16, 0.04)
angle ( -5.582, 0.865, -2.937) ( -5.580, 0.867, -2.937) ( 0.03, 0.13, 0.01)
strbnd ( 3.439, -2.665, 1.582) ( 3.438, -2.666, 1.582) ( 0.02, 0.03, 0.00)
torsion ( -0.645, 0.747, 3.059) ( -0.645, 0.747, 3.060) ( 0.01, 0.01, 0.04)
oop ( 0.034, -0.042, -0.149) ( 0.029, -0.036, -0.126) ( 0.02, 0.03, 0.35)
vdw ( -3.802, 4.778, -4.508) ( -3.801, 4.778, -4.508) ( 0.01, 0.00, 0.00)
electro ( 0.151, 0.299, -0.070) ( 0.151, 0.299, -0.070) ( 0.00, 0.00, 0.00)
3 ( -6.918, 4.406, -3.910) ( -6.927, 4.418, -3.755) ( 0.12, 0.27, 3.97)
bond ( 8.537, 8.504, 0.695) ( 8.543, 8.515, 0.695) ( 0.06, 0.14, 0.00)
angle (-28.587, -3.313, -5.216) (-28.584, -3.311, -5.216) ( 0.01, 0.05, 0.00)
strbnd ( 13.895, 1.569, 1.674) ( 13.894, 1.567, 1.674) ( 0.01, 0.12, 0.00)
torsion ( -0.070, 0.291, -0.883) ( -0.070, 0.291, -0.883) ( 0.00, 0.00, 0.04)
oop ( 0.085, -0.003, -0.855) ( 0.070, -0.003, -0.700) ( 0.13, 0.00, 13.23)
vdw ( -3.152, -1.167, -0.567) ( -3.152, -1.167, -0.567) ( 0.00, 0.00, 0.00)
electro ( 2.373, -1.475, 1.243) ( 2.373, -1.475, 1.243) ( 0.00, 0.00, 0.00)
4 ( 6.252, -1.262, 2.485) ( 6.292, -1.324, 2.319) ( 0.63, 4.92, 6.70)
bond ( 5.784, 6.960, -1.839) ( 5.788, 6.969, -1.837) ( 0.07, 0.13, 0.11)
angle ( 0.982, -10.064, 4.762) ( 0.983, -10.062, 4.762) ( 0.17, 0.02, 0.00)
strbnd ( 2.113, 6.313, -2.390) ( 2.113, 6.312, -2.391) ( 0.01, 0.02, 0.01)
torsion ( 0.211, -0.053, -0.431) ( 0.211, -0.052, -0.430) ( 0.00, 0.00, 0.02)
oop ( -0.201, 0.426, 1.012) ( -0.167, 0.355, 0.843) ( 0.68, 3.05, 16.69)
vdw ( -0.575, -5.329, 2.147) ( -0.575, -5.329, 2.147) ( 0.00, 0.00, 0.00)
electro ( -2.061, 0.485, -0.775) ( -2.061, 0.485, -0.775) ( 0.00, 0.00, 0.00)
5 ( -4.110, -0.366, -1.743) ( -4.120, -0.332, -1.682) ( 0.25, 1.24, 3.49)
bond ( 0.169, 6.053, -2.652) ( 0.169, 6.060, -2.651) ( 0.00, 0.13, 0.06)
angle ( -0.570, -0.029, -0.102) ( -0.569, -0.029, -0.102) ( 0.04, 0.00, 0.00)
strbnd ( -0.449, -0.737, 0.244) ( -0.449, -0.737, 0.244) ( 0.00, 0.00, 0.00)
torsion ( 0.351, -0.798, -1.802) ( 0.351, -0.798, -1.802) ( 0.00, 0.00, 0.00)
oop ( 0.063, -0.144, -0.325) ( 0.052, -0.118, -0.265) ( 0.07, 0.38, 1.92)
vdw ( -5.042, -4.784, 2.331) ( -5.041, -4.784, 2.331) ( 0.00, 0.00, 0.00)
electro ( 1.366, 0.073, 0.563) ( 1.366, 0.073, 0.563) ( 0.00, 0.00, 0.00)
6 ( -0.304, 0.282, -0.195) ( -0.308, 0.313, -0.130) ( 0.12, 0.89, 1.29)
bond ( -0.057, 4.697, -1.723) ( -0.052, 4.701, -1.723) ( 0.03, 0.10, 0.04)
angle ( 6.722, 9.815, -3.104) ( 6.724, 9.816, -3.104) ( 0.03, 0.02, 0.00)
strbnd ( -8.096, -2.087, -0.459) ( -8.096, -2.087, -0.459) ( 0.00, 0.00, 0.00)
torsion ( -0.110, 0.259, 0.519) ( -0.110, 0.259, 0.520) ( 0.00, 0.00, 0.06)
oop ( 0.071, -0.161, -0.404) ( 0.060, -0.136, -0.340) ( 0.08, 0.40, 2.58)
vdw ( 1.049, -12.118, 4.931) ( 1.049, -12.118, 4.931) ( 0.03, 0.00, 0.00)
electro ( 0.117, -0.122, 0.045) ( 0.117, -0.122, 0.045) ( 0.00, 0.00, 0.00)
7 ( -0.202, 0.557, -0.182) ( -0.197, 0.570, -0.158) ( 0.09, 0.68, 0.44)
bond ( 3.349, -0.633, 0.565) ( 3.354, -0.629, 0.566) ( 0.16, 0.29, 0.05)
angle ( -2.010, -5.848, 0.374) ( -2.008, -5.846, 0.374) ( 0.11, 0.04, 0.01)
strbnd ( -0.379, -1.736, 0.181) ( -0.380, -1.737, 0.181) ( 0.03, 0.03, 0.00)
torsion ( -0.325, 0.273, 1.507) ( -0.325, 0.273, 1.508) ( 0.00, 0.00, 0.09)
oop ( 0.017, -0.034, -0.134) ( 0.015, -0.028, -0.112) ( 0.00, 0.02, 0.29)
vdw ( -0.926, 8.721, -2.733) ( -0.925, 8.721, -2.733) ( 0.03, 0.00, 0.00)
electro ( 0.071, -0.184, 0.059) ( 0.071, -0.184, 0.059) ( 0.00, 0.00, 0.00)
8 ( -1.891, -0.177, -0.173) ( -1.886, -0.165, -0.154) ( 0.25, 0.22, 0.33)
bond ( -2.335, 12.424, -4.470) ( -2.330, 12.429, -4.470) ( 0.23, 0.04, 0.02)
angle ( -1.627, -0.904, 0.021) ( -1.626, -0.902, 0.021) ( 0.10, 0.16, 0.00)
strbnd ( -5.052, -1.205, -0.263) ( -5.052, -1.206, -0.263) ( 0.00, 0.01, 0.00)
torsion ( -0.060, 0.134, 0.425) ( -0.060, 0.134, 0.426) ( 0.00, 0.00, 0.05)
oop ( 0.013, -0.035, -0.105) ( 0.011, -0.030, -0.088) ( 0.00, 0.02, 0.18)
vdw ( 6.553, -10.647, 4.170) ( 6.553, -10.647, 4.170) ( 0.00, 0.00, 0.00)
electro ( 0.618, 0.057, 0.050) ( 0.618, 0.057, 0.050) ( 0.00, 0.00, 0.00)
9 ( -0.774, -1.950, -0.631) ( -0.746, -1.983, -0.746) ( 2.17, 1.69, 7.26)
bond ( 7.584, -6.522, 1.280) ( 7.590, -6.517, 1.281) ( 0.08, 0.07, 0.06)
angle ( -6.868, -3.074, 6.963) ( -6.866, -3.072, 6.964) ( 0.03, 0.07, 0.01)
strbnd ( -1.384, 3.697, -1.135) ( -1.385, 3.696, -1.136) ( 0.05, 0.02, 0.01)
torsion ( 0.914, -1.383, -5.636) ( 0.914, -1.383, -5.635) ( 0.00, 0.01, 0.01)
oop ( -0.133, 0.235, 0.708) ( -0.112, 0.195, 0.591) ( 0.28, 0.92, 8.29)
vdw ( -1.168, 4.392, -3.048) ( -1.168, 4.393, -3.048) ( 0.00, 0.00, 0.00)
electro ( 0.281, 0.705, 0.237) ( 0.281, 0.705, 0.237) ( 0.00, 0.00, 0.00)
10 ( -0.880, -1.134, 0.021) ( -0.875, -1.120, 0.038) ( 0.42, 1.22, 0.04)
bond ( 2.250, -21.552, 7.812) ( 2.255, -21.547, 7.813) ( 0.22, 0.02, 0.01)
angle ( 0.157, 10.838, -3.791) ( 0.158, 10.840, -3.791) ( 0.02, 0.02, 0.01)
strbnd ( -4.774, 3.240, -1.394) ( -4.774, 3.239, -1.394) ( 0.00, 0.01, 0.00)
torsion ( -0.412, 1.059, 3.327) ( -0.412, 1.059, 3.328) ( 0.00, 0.02, 0.04)
oop ( 0.001, -0.020, -0.019) ( -0.000, -0.013, -0.004) ( 0.00, 0.01, 0.03)
vdw ( 1.632, 4.936, -5.898) ( 1.632, 4.937, -5.898) ( 0.01, 0.01, 0.00)
electro ( 0.267, 0.365, -0.016) ( 0.267, 0.365, -0.016) ( 0.00, 0.00, 0.00)
11 ( -0.274, -0.454, -0.157) ( -0.317, -0.358, -0.074) ( 1.19, 4.38, 1.30)
bond (-16.382, -5.258, -0.908) (-16.377, -5.253, -0.907) ( 0.03, 0.09, 0.07)
angle (-11.115, 1.090, 2.569) (-11.112, 1.092, 2.569) ( 0.02, 0.19, 0.01)
strbnd ( 22.133, 1.950, 2.757) ( 22.132, 1.949, 2.757) ( 0.00, 0.03, 0.00)
torsion ( -0.093, 0.026, -1.627) ( -0.093, 0.026, -1.626) ( 0.00, 0.00, 0.06)
oop ( 0.396, -0.643, -0.208) ( 0.346, -0.553, -0.127) ( 2.00, 5.78, 1.67)
vdw ( 4.671, 2.284, -2.768) ( 4.672, 2.284, -2.768) ( 0.00, 0.00, 0.00)
electro ( 0.115, 0.097, 0.028) ( 0.115, 0.097, 0.028) ( 0.00, 0.00, 0.00)
12 ( -0.438, 1.369, -0.101) ( -0.434, 1.364, -0.123) ( 0.17, 0.40, 0.22)
bond ( -0.083, -1.551, 0.585) ( -0.083, -1.548, 0.586) ( 0.00, 0.21, 0.03)
angle ( -2.409, 0.039, -0.237) ( -2.408, 0.039, -0.237) ( 0.03, 0.00, 0.00)
strbnd ( 0.317, 2.635, -1.018) ( 0.317, 2.635, -1.018) ( 0.00, 0.00, 0.00)
torsion ( -0.335, 0.971, 2.518) ( -0.335, 0.971, 2.518) ( 0.00, 0.00, 0.01)
oop ( -0.020, 0.060, 0.155) ( -0.017, 0.051, 0.132) ( 0.01, 0.05, 0.36)
vdw ( 1.947, -0.339, -2.146) ( 1.947, -0.339, -2.146) ( 0.01, 0.00, 0.00)
electro ( 0.146, -0.445, 0.041) ( 0.146, -0.445, 0.041) ( 0.00, 0.00, 0.00)
13 ( 1.701, 2.579, -0.525) ( 1.727, 2.539, -0.665) ( 1.54, 1.55, 7.37)
bond (-10.578, 16.134, -6.570) (-10.572, 16.139, -6.569) ( 0.06, 0.03, 0.01)
angle ( 3.774, -9.877, 3.575) ( 3.776, -9.875, 3.575) ( 0.06, 0.02, 0.00)
strbnd ( 6.607, 8.014, -1.786) ( 6.607, 8.014, -1.786) ( 0.00, 0.00, 0.00)
torsion ( 0.139, -0.606, -1.888) ( 0.139, -0.606, -1.887) ( 0.00, 0.01, 0.06)
oop ( -0.104, 0.267, 0.810) ( -0.086, 0.220, 0.668) ( 0.18, 1.25, 11.54)
vdw ( 2.473, -10.532, 5.124) ( 2.473, -10.532, 5.124) ( 0.01, 0.00, 0.00)
electro ( -0.611, -0.821, 0.209) ( -0.611, -0.821, 0.209) ( 0.00, 0.00, 0.00)
14 ( 0.986, 0.151, -0.043) ( 0.987, 0.154, -0.045) ( 0.11, 0.04, 0.01)
bond ( 0.027, 1.931, -0.640) ( 0.027, 1.934, -0.640) ( 0.00, 0.18, 0.02)
angle ( -2.454, -0.061, -0.290) ( -2.454, -0.061, -0.290) ( 0.03, 0.00, 0.00)
strbnd ( -0.157, -0.599, 0.177) ( -0.157, -0.599, 0.177) ( 0.00, 0.00, 0.00)
torsion ( 0.008, -0.021, -0.062) ( 0.008, -0.021, -0.062) ( 0.00, 0.00, 0.00)
oop ( -0.002, 0.005, 0.014) ( -0.001, 0.004, 0.011) ( 0.00, 0.00, 0.00)
vdw ( 3.894, -1.054, 0.744) ( 3.894, -1.054, 0.744) ( 0.00, 0.00, 0.00)
electro ( -0.330, -0.049, 0.015) ( -0.330, -0.049, 0.015) ( 0.00, 0.00, 0.00)
15 ( -0.314, 0.296, 0.066) ( -0.314, 0.306, 0.088) ( 0.02, 0.27, 0.15)
bond ( 0.221, -0.141, 0.077) ( 0.224, -0.139, 0.077) ( 0.07, 0.02, 0.00)
angle ( 4.781, 6.809, -1.605) ( 4.781, 6.810, -1.605) ( 0.01, 0.01, 0.00)
strbnd ( -0.896, 1.110, -0.480) ( -0.896, 1.110, -0.480) ( 0.00, 0.00, 0.00)
torsion ( 0.065, -0.159, -0.479) ( 0.065, -0.159, -0.479) ( 0.00, 0.00, 0.01)
oop ( 0.019, -0.046, -0.139) ( 0.016, -0.039, -0.117) ( 0.01, 0.03, 0.30)
vdw ( -4.637, -7.161, 2.713) ( -4.637, -7.161, 2.713) ( 0.00, 0.00, 0.00)
electro ( 0.133, -0.115, -0.022) ( 0.133, -0.115, -0.022) ( 0.00, 0.00, 0.00)
16 ( 12.569, 0.466, 4.456) ( 12.606, 0.357, 4.669) ( 0.29, 5.06, 4.80)
bond ( 11.932, 3.001, 15.852) ( 11.937, 3.005, 15.854) ( 0.04, 0.13, 0.01)
angle ( 23.478, 14.321, -5.626) ( 23.480, 14.322, -5.625) ( 0.01, 0.01, 0.02)
strbnd (-17.338, -10.628, -0.306) (-17.339, -10.629, -0.306) ( 0.01, 0.01, 0.01)
torsion ( 2.457, -3.717, -2.036) ( 2.457, -3.717, -2.036) ( 0.00, 0.00, 0.01)
oop ( -0.175, 1.180, -2.156) ( -0.144, 1.066, -1.945) ( 0.54, 9.63, 9.80)
vdw ( -3.584, -3.576, 0.274) ( -3.584, -3.576, 0.274) ( 0.00, 0.00, 0.00)
electro ( -4.202, -0.115, -1.547) ( -4.202, -0.115, -1.547) ( 0.00, 0.00, 0.00)
17 ( -0.127, -0.381, 0.161) ( -0.130, -0.361, 0.202) ( 0.04, 0.77, 0.67)
bond ( -1.611, -0.017, 3.957) ( -1.609, -0.012, 3.962) ( 0.12, 0.01, 0.12)
angle ( 6.180, 1.067, -5.100) ( 6.182, 1.069, -5.098) ( 0.03, 0.17, 0.04)
strbnd ( 0.100, -7.392, 3.328) ( 0.099, -7.392, 3.327) ( 0.00, 0.01, 0.03)
torsion ( 0.098, -0.377, 0.788) ( 0.098, -0.377, 0.788) ( 0.00, 0.00, 0.00)
oop ( 0.041, -0.083, -0.211) ( 0.034, -0.069, -0.175) ( 0.03, 0.12, 0.75)
vdw ( -4.964, 6.311, -2.568) ( -4.963, 6.311, -2.568) ( 0.00, 0.00, 0.00)
electro ( 0.029, 0.109, -0.034) ( 0.029, 0.109, -0.034) ( 0.00, 0.00, 0.00)
18 ( 2.026, 0.720, -0.162) ( 2.029, 0.721, -0.163) ( 0.15, 0.06, 0.02)
bond ( 2.427, -1.578, 1.180) ( 2.429, -1.577, 1.181) ( 0.09, 0.06, 0.04)
angle ( 0.938, 1.300, -0.193) ( 0.938, 1.300, -0.193) ( 0.02, 0.03, 0.00)
strbnd ( 0.253, 0.443, -0.086) ( 0.253, 0.443, -0.086) ( 0.00, 0.00, 0.00)
torsion ( -0.194, 0.249, 0.730) ( -0.194, 0.249, 0.731) ( 0.00, 0.00, 0.02)
oop ( -0.004, 0.005, 0.016) ( -0.004, 0.005, 0.014) ( 0.00, 0.00, 0.00)
vdw ( -0.726, 0.545, -1.869) ( -0.726, 0.545, -1.869) ( 0.01, 0.01, 0.00)
electro ( -0.668, -0.244, 0.060) ( -0.668, -0.244, 0.060) ( 0.00, 0.00, 0.00)
19 ( 2.870, 0.328, -1.984) ( 2.869, 0.381, -2.042) ( 0.04, 1.74, 2.90)
bond ( 14.557, -7.075, -16.796) ( 14.561, -7.071, -16.792) ( 0.03, 0.06, 0.03)
angle ( -6.287, 1.336, 9.984) ( -6.284, 1.338, 9.986) ( 0.04, 0.15, 0.02)
strbnd ( -1.105, -2.672, 1.853) ( -1.106, -2.672, 1.852) ( 0.07, 0.04, 0.04)
torsion ( -2.492, 2.882, -3.676) ( -2.492, 2.882, -3.676) ( 0.00, 0.00, 0.00)
oop ( 0.033, -0.539, 0.714) ( 0.027, -0.492, 0.651) ( 0.02, 2.58, 4.51)
vdw ( -0.883, 6.505, 5.249) ( -0.883, 6.505, 5.250) ( 0.01, 0.00, 0.00)
electro ( -0.953, -0.110, 0.686) ( -0.953, -0.110, 0.686) ( 0.00, 0.00, 0.00)
20 ( 1.141, 5.323, -0.149) ( 1.157, 5.345, -0.248) ( 1.36, 0.42, 1.47)
bond ( -3.175, 21.247, -4.289) ( -3.171, 21.251, -4.285) ( 0.12, 0.02, 0.11)
angle ( -1.211, -12.477, 2.194) ( -1.209, -12.475, 2.196) ( 0.17, 0.02, 0.08)
strbnd ( -3.415, -1.229, 2.715) ( -3.416, -1.230, 2.715) ( 0.04, 0.07, 0.01)
torsion ( -0.125, 0.194, 3.424) ( -0.125, 0.195, 3.424) ( 0.00, 0.00, 0.00)
oop ( -0.155, -0.246, 0.892) ( -0.144, -0.229, 0.787) ( 0.17, 0.40, 9.32)
vdw ( 9.608, -0.387, -5.167) ( 9.608, -0.387, -5.167) ( 0.00, 0.01, 0.00)
electro ( -0.385, -1.779, 0.082) ( -0.385, -1.779, 0.082) ( 0.00, 0.00, 0.00)
21 ( -0.002, -0.008, -0.022) ( 0.000, -0.007, -0.021) ( 0.00, 0.00, 0.00)
bond ( 1.613, -1.085, 0.142) ( 1.615, -1.084, 0.142) ( 0.14, 0.10, 0.00)
angle ( -3.259, -5.157, -2.297) ( -3.259, -5.157, -2.296) ( 0.01, 0.01, 0.02)
strbnd ( -0.614, 0.250, -1.435) ( -0.614, 0.250, -1.435) ( 0.00, 0.00, 0.00)
torsion ( 0.085, 0.141, 0.107) ( 0.085, 0.141, 0.107) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 2.173, 5.843, 3.461) ( 2.173, 5.843, 3.461) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
22 ( 0.001, 0.003, -0.029) ( 0.002, 0.004, -0.025) ( 0.00, 0.00, 0.01)
bond ( -0.285, 1.036, -3.315) ( -0.285, 1.036, -3.312) ( 0.00, 0.03, 0.09)
angle ( 0.181, -1.068, -0.350) ( 0.182, -1.067, -0.350) ( 0.01, 0.05, 0.00)
strbnd ( 0.973, -1.118, 0.103) ( 0.973, -1.118, 0.103) ( 0.00, 0.00, 0.00)
torsion ( 0.351, -0.744, -0.263) ( 0.351, -0.744, -0.263) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -1.220, 1.896, 3.796) ( -1.220, 1.896, 3.796) ( 0.00, 0.00, 0.00)
electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
23 ( -0.564, -2.361, -0.607) ( -0.559, -2.355, -0.601) ( 0.27, 0.24, 0.37)
bond ( -3.127, -17.812, 3.460) ( -3.123, -17.808, 3.465) ( 0.13, 0.02, 0.13)
angle ( 0.202, 7.188, -7.171) ( 0.204, 7.190, -7.169) ( 0.04, 0.03, 0.02)
strbnd ( 3.369, -1.380, -2.585) ( 3.367, -1.380, -2.585) ( 0.04, 0.05, 0.01)
torsion ( -0.244, 1.380, 2.916) ( -0.244, 1.381, 2.917) ( 0.00, 0.01, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.952, 7.510, 2.573) ( -0.952, 7.510, 2.573) ( 0.00, 0.00, 0.00)
electro ( 0.189, 0.752, 0.199) ( 0.189, 0.752, 0.199) ( 0.00, 0.00, 0.00)
24 ( 0.007, -0.018, -0.003) ( 0.008, -0.016, -0.001) ( 0.00, 0.00, 0.00)
bond ( 0.060, 1.792, 1.597) ( 0.060, 1.794, 1.599) ( 0.00, 0.10, 0.09)
angle ( -3.575, -1.364, 1.663) ( -3.575, -1.363, 1.664) ( 0.02, 0.02, 0.02)
strbnd ( -0.521, 0.527, -1.117) ( -0.521, 0.527, -1.117) ( 0.00, 0.00, 0.00)
torsion ( 0.187, -0.049, 0.048) ( 0.187, -0.049, 0.048) ( 0.00, 0.00, 0.00)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 3.856, -0.925, -2.194) ( 3.857, -0.925, -2.194) ( 0.00, 0.00, 0.00)
electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
25 ( -2.189, 0.946, 0.748) ( -2.183, 0.951, 0.754) ( 0.26, 0.50, 0.41)
bond (-13.633, 0.941, 12.416) (-13.629, 0.945, 12.421) ( 0.03, 0.39, 0.04)
angle ( 2.350, 2.416, -9.408) ( 2.353, 2.418, -9.406) ( 0.09, 0.08, 0.02)
strbnd ( 0.055, 4.163, -0.501) ( 0.054, 4.162, -0.502) ( 0.00, 0.03, 0.04)
torsion ( 2.065, -2.248, 1.183) ( 2.065, -2.248, 1.183) ( 0.00, 0.00, 0.01)
oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 6.223, -3.991, -2.667) ( 6.223, -3.991, -2.667) ( 0.00, 0.00, 0.00)
electro ( 0.752, -0.335, -0.274) ( 0.752, -0.335, -0.274) ( 0.00, 0.00, 0.00)
26 ( -0.004, -0.009, 0.017) ( -0.004, -0.008, 0.020) ( 0.00, 0.00, 0.01)
bond ( -0.508, 1.114, -2.671) ( -0.508, 1.115, -2.668) ( 0.01, 0.04, 0.10)
angle ( -3.386, -1.138, 0.169) ( -3.386, -1.138, 0.170) ( 0.02, 0.04, 0.00)
strbnd ( -0.285, 1.027, 0.757) ( -0.285, 1.027, 0.757) ( 0.00, 0.00, 0.00)
torsion ( -0.469, 0.506, 0.301) ( -0.469, 0.506, 0.301) ( 0.00, 0.00, 0.00)
oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 4.645, -1.519, 1.461) ( 4.645, -1.518, 1.461) ( 0.00, 0.01, 0.00)
electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
27 (-12.122, -7.423, -2.247) (-12.117, -7.418, -2.244) ( 0.05, 0.07, 0.13)
bond (-15.148, -5.941, -10.039) (-15.143, -5.937, -10.037) ( 0.03, 0.08, 0.02)
angle ( -5.200, -8.059, 8.744) ( -5.198, -8.058, 8.745) ( 0.03, 0.02, 0.02)
strbnd ( -1.543, -1.202, 1.549) ( -1.544, -1.203, 1.548) ( 0.04, 0.04, 0.03)
torsion ( -0.831, 0.963, -3.227) ( -0.831, 0.963, -3.226) ( 0.00, 0.00, 0.00)
oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( 6.577, 4.313, -0.037) ( 6.577, 4.313, -0.037) ( 0.00, 0.00, 0.00)
electro ( 4.023, 2.503, 0.763) ( 4.023, 2.503, 0.763) ( 0.00, 0.00, 0.00)
28 ( 0.001, 0.014, -0.042) ( 0.002, 0.015, -0.039) ( 0.00, 0.00, 0.01)
bond ( 0.463, -1.202, 2.694) ( 0.464, -1.202, 2.697) ( 0.00, 0.05, 0.10)
angle ( 0.035, -0.321, -0.149) ( 0.036, -0.320, -0.149) ( 0.00, 0.01, 0.00)
strbnd ( -0.222, -0.567, -1.132) ( -0.222, -0.567, -1.132) ( 0.00, 0.00, 0.00)
torsion ( 0.438, -1.586, -0.782) ( 0.438, -1.586, -0.782) ( 0.00, 0.00, 0.00)
oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00)
vdw ( -0.714, 3.690, -0.674) ( -0.714, 3.690, -0.674) ( 0.00, 0.00, 0.00)
226/229 Test #215: pytest_sym .......................***Timeout 1500.14 sec
/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu
224: .........................==============================
224: *** Open Babel Warning in WriteMolecule
224: No 2D or 3D coordinates exist. Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D.
224: .....==============================
224: *** Open Babel Error in SMARTSError
224: SMARTS Error:
224: [#NOEL][#NOEL]
224: ^
224:
224: ....
224: ----------------------------------------------------------------------
224: Ran 34 tests in 1091.798s
224:
224: OK
224:
227/229 Test #224: pybindtest__pybel ................ Passed 1092.94 sec
218: /usr/lib/python3.11/subprocess.py:1008: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used
218: self.stdin = io.open(p2cwrite, 'wb', bufsize)
218: /usr/lib/python3.11/subprocess.py:1014: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used
218: self.stdout = io.open(c2pread, 'rb', bufsize)
218: /usr/lib/python3.11/subprocess.py:1019: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used
218: self.stderr = io.open(errread, 'rb', bufsize)
218: .
218: ----------------------------------------------------------------------
218: Ran 1 test in 1277.591s
218:
218: OK
218:
228/229 Test #218: pytest_distgeom .................. Passed 1278.15 sec
229: ==============================
229: *** Open Babel Error in TetStereoToWedgeHash
229: Failed to set stereochemistry as unable to find an available bond
229: ==============================
229: *** Open Babel Error in TetStereoToWedgeHash
229: Failed to set stereochemistry as unable to find an available bond
229: ==============================
229: *** Open Babel Error in TetStereoToWedgeHash
229: Failed to set stereochemistry as unable to find an available bond
229: ==============================
229: *** Open Babel Error in TetStereoToWedgeHash
229: Failed to set stereochemistry as unable to find an available bond
229: ==============================
229: *** Open Babel Error in TetStereoToWedgeHash
229: Failed to set stereochemistry as unable to find an available bond
229: ==============================
229: *** Open Babel Error in TetStereoToWedgeHash
229: Failed to set stereochemistry as unable to find an available bond
229: ==============================
229: *** Open Babel Error in TetStereoToWedgeHash
229: Failed to set stereochemistry as unable to find an available bond
229: ==============================
229: *** Open Babel Error in TetStereoToWedgeHash
229: Failed to set stereochemistry as unable to find an available bond
229: ==============================
229: *** Open Babel Error in TetStereoToWedgeHash
229: Failed to set stereochemistry as unable to find an available bond
229: ==============================
229: *** Open Babel Error in TetStereoToWedgeHash
229: Failed to set stereochemistry as unable to find an available bond
229: ==============================
229: *** Open Babel Error in TetStereoToWedgeHash
229: Failed to set stereochemistry as unable to find an available bond
229: ==============================
229: *** Open Babel Error in TetStereoToWedgeHash
229: Failed to set stereochemistry as unable to find an available bond
229: ==============================
229: *** Open Babel Error in TetStereoToWedgeHash
229: Failed to set stereochemistry as unable to find an available bond
229: ==============================
229: *** Open Babel Error in TetStereoToWedgeHash
229: Failed to set stereochemistry as unable to find an available bond
229: ==============================
229: *** Open Babel Error in TetStereoToWedgeHash
229: Failed to set stereochemistry as unable to find an available bond
229: ==============================
229: *** Open Babel Error in TetStereoToWedgeHash
229: Failed to set stereochemistry as unable to find an available bond
229: ==============================
229: *** Open Babel Error in TetStereoToWedgeHash
229: Failed to set stereochemistry as unable to find an available bond
229: ==============================
229: *** Open Babel Error in TetStereoToWedgeHash
229: Failed to set stereochemistry as unable to find an available bond
229: ==============================
229: *** Open Babel Error in TetStereoToWedgeHash
229: Failed to set stereochemistry as unable to find an available bond
229: ==============================
229: *** Open Babel Error in TetStereoToWedgeHash
229: Failed to set stereochemistry as unable to find an available bond
229: ==============================
229: *** Open Babel Error in TetStereoToWedgeHash
229: Failed to set stereochemistry as unable to find an available bond
229: ==============================
229: *** Open Babel Error in TetStereoToWedgeHash
229: Failed to set stereochemistry as unable to find an available bond
229: ==============================
229: *** Open Babel Error in TetStereoToWedgeHash
229: Failed to set stereochemistry as unable to find an available bond
229: ==============================
229: *** Open Babel Error in TetStereoToWedgeHash
229: Failed to set stereochemistry as unable to find an available bond
229: ==============================
229: *** Open Babel Error in TetStereoToWedgeHash
229: Failed to set stereochemistry as unable to find an available bond
229: ==============================
229: *** Open Babel Error in TetStereoToWedgeHash
229: Failed to set stereochemistry as unable to find an available bond
229: ==============================
229: *** Open Babel Error in TetStereoToWedgeHash
229: Failed to set stereochemistry as unable to find an available bond
229: ==============================
229: *** Open Babel Error in TetStereoToWedgeHash
229: Failed to set stereochemistry as unable to find an available bond
229: ==============================
229: *** Open Babel Error in TetStereoToWedgeHash
229: Failed to set stereochemistry as unable to find an available bond
229: ==============================
229: *** Open Babel Error in TetStereoToWedgeHash
229: Failed to set stereochemistry as unable to find an available bond
229: ==============================
229: *** Open Babel Error in TetStereoToWedgeHash
229: Failed to set stereochemistry as unable to find an available bond
229: ==============================
229: *** Open Babel Error in TetStereoToWedgeHash
229: Failed to set stereochemistry as unable to find an available bond
229: /usr/lib/python3.11/multiprocessing/pool.py:268: ResourceWarning: unclosed running multiprocessing pool <multiprocessing.pool.Pool state=RUN pool_size=1>
229: _warn(f"unclosed running multiprocessing pool {self!r}",
229: ResourceWarning: Enable tracemalloc to get the object allocation traceback
229: .
229: ----------------------------------------------------------------------
229: Ran 1 test in 560.794s
229:
229: OK
229:
229/229 Test #229: pybindtest_roundtrip ............. Passed 561.89 sec
95% tests passed, 11 tests failed out of 229
Total Test time (real) = 2064.72 sec
The following tests FAILED:
17 - test_builder_1 (Timeout)
18 - test_builder_2 (Timeout)
42 - test_cifspacegroup_11 (Failed)
149 - test_tautomer_22 (Subprocess aborted)
154 - test_tautomer_27 (Subprocess aborted)
179 - test_ffmmff94_1 (Timeout)
181 - test_ffmmff94_3 (Timeout)
183 - test_ffmmff94_5 (Timeout)
215 - pytest_sym (Timeout)
223 - pybindtest_bindings (Failed)
226 - pybindtest_obconv_writers (Failed)
Errors while running CTest
make[2]: *** [Makefile:74: test] Error 8
make[2]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
dh_auto_test: error: cd builddir && make -j8 test ARGS\+=--verbose ARGS\+=-j8 returned exit code 2
make[1]: [debian/rules:54: override_dh_auto_test] Error 25 (ignored)
make[1]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg'
create-stamp debian/debhelper-build-stamp
dh_testroot -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir
dh_prep -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir
debian/rules override_dh_auto_install
make[1]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg'
dh_auto_install
cd builddir && make -j8 install DESTDIR=/build/reproducible-path/openbabel-3.1.1\+dfsg/debian/tmp AM_UPDATE_INFO_DIR=no "INSTALL=install --strip-program=true"
make[2]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
/usr/bin/cmake -S/build/reproducible-path/openbabel-3.1.1+dfsg -B/build/reproducible-path/openbabel-3.1.1+dfsg/builddir --check-build-system CMakeFiles/Makefile.cmake 0
make -f CMakeFiles/Makefile2 preinstall
make[3]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
make[3]: Nothing to be done for 'preinstall'.
make[3]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
Install the project...
/usr/bin/cmake -P cmake_install.cmake
-- Install configuration: "None"
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/include/openbabel3/openbabel/babelconfig.h
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/pkgconfig/openbabel-3.pc
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/cmake/openbabel3/OpenBabel3_EXPORTS.cmake
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/cmake/openbabel3/OpenBabel3_EXPORTS-none.cmake
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/cmake/openbabel3/OpenBabel3Config.cmake
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/cmake/openbabel3/OpenBabel3ConfigVersion.cmake
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/include/openbabel3/openbabel/chemdrawcdx.h
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/include/openbabel3/openbabel/alias.h
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/include/openbabel3/openbabel/atom.h
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/include/openbabel3/openbabel/base.h
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/include/openbabel3/openbabel/bitvec.h
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/include/openbabel3/openbabel/bond.h
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-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/plugin_forcefields.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/plugin_ops.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/plugin_charges.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/smilesformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/mdlformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/mol2format.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/pdbformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/inchiformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/asciiformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/copyformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/MNAformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/molreport.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/nulformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/painterformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/povrayformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/reportformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/svgformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/textformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/titleformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/confabreport.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/pngformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/acesformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/abinitformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/adfformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/aoforceformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/castepformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/crystal09format.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/daltonformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/dmolformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/fchkformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/fhiaimsformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/gamessformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/gaussformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/gausscubeformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/gausszmatformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/gulpformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/hinformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/jaguarformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/molproformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/mopacformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/nwchemformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/pwscfformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/qchemformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/siestaformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/turbomoleformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/vaspformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/xsfformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/zindoformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/maeformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/gamessukformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/orcaformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/APIInterface.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/CSRformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/PQSformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/MCDLformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/alchemyformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/acrformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/amberformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/balstformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/bgfformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/boxformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/cacaoformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/cacheformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/carformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/cccformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/chem3dformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/chemdrawct.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/chemtoolformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/cifformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/cofformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/crkformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/cssrformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/dlpolyformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/exyzformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/fastsearchformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/fastaformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/featformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/fhformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/fingerprintformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/fpsformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/freefracformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/ghemicalformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/gromos96format.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/groformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/lmpdatformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/lpmdformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/mdffformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/mmcifformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/mmodformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/moldenformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/mpdformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/mpqcformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/msiformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/msmsformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/opendxformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/outformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/pcmodelformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/pdbqtformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/pointcloudformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/posformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/pqrformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/shelxformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/smileyformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/stlformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/thermoformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/tinkerformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/unichemformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/viewmolformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/wlnformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/xedformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/xyzformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/yasaraformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/rxnformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/chemdrawcdx.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/chemkinformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/rinchiformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/rsmiformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/png2format.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/cdxmlformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/cmlformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/pubchem.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/xmlformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/cmlreactformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/chemdoodlejsonformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/openbabel/3.1.1/pubchemjsonformat.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/bin/obabel
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/bin/obconformer
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-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/bin/obgen
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/bin/obminimize
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-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/bin/obprop
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/bin/obrotamer
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/bin/obrotate
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/bin/obsym
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/bin/obtautomer
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/bin/obthermo
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-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/bin/obgrep
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/bin/obspectrophore
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/bin/obrms
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/bin/obgui
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-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/python3.11/dist-packages/openbabel/_openbabel.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/python3.11/dist-packages/openbabel/__init__.py
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/python3.11/dist-packages/openbabel/openbabel.py
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/python3.11/dist-packages/openbabel/pybel.py
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/auto/Chemistry/OpenBabel/OpenBabel.so
-- Installing: /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/Chemistry/OpenBabel.pm
make[2]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir'
mkdir --parents /build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp//usr/lib/i386-linux-gnu/perl5/5.36
mv debian/tmp/usr/lib/i386-linux-gnu/auto debian/tmp/usr/lib/i386-linux-gnu/Chemistry \
/build/reproducible-path/openbabel-3.1.1+dfsg/debian/tmp//usr/lib/i386-linux-gnu/perl5/5.36
make[1]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg'
dh_install -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir
debian/rules override_dh_installdocs
make[1]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg'
dh_installdocs -X.js
make[1]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg'
dh_installchangelogs -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir
debian/rules override_dh_installexamples
make[1]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg'
dh_installexamples -X.pyc
make[1]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg'
dh_installman -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir
dh_python3 -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir
I: dh_python3 fs:483: renaming _openbabel.so to _openbabel.cpython-311-i386-linux-gnu.so
dh_installsystemduser -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir
dh_perl -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir
dh_link -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir
dh_strip_nondeterminism -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir
debian/rules override_dh_compress
make[1]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg'
dh_compress -Xusr/share/doc/libopenbabel-dev/html \
-Xusr/share/doc/python3-openbabel/examples
make[1]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg'
dh_fixperms -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir
dh_missing -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir
dh_dwz -a -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir
debian/rules override_dh_strip
make[1]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg'
dh_strip --dbgsym-migration='openbabel-dbg (<< 3.0.0+dfsg)'
make[1]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg'
dh_makeshlibs -a -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir
dh_shlibdeps -a -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir
dh_installdeb -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir
dh_gencontrol -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir
dpkg-gencontrol: warning: Provides field of package python3-openbabel: substitution variable ${python3:Provides} used, but is not defined
dpkg-gencontrol: warning: Provides field of package python3-openbabel: substitution variable ${python3:Provides} used, but is not defined
dh_md5sums -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir
dh_builddeb -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir
dpkg-deb: building package 'python3-openbabel' in '../python3-openbabel_3.1.1+dfsg-9_i386.deb'.
dpkg-deb: building package 'openbabel' in '../openbabel_3.1.1+dfsg-9_i386.deb'.
dpkg-deb: building package 'libopenbabel7-dbgsym' in '../libopenbabel7-dbgsym_3.1.1+dfsg-9_i386.deb'.
dpkg-deb: building package 'libopenbabel-dev' in '../libopenbabel-dev_3.1.1+dfsg-9_i386.deb'.
dpkg-deb: building package 'libchemistry-openbabel-perl' in '../libchemistry-openbabel-perl_3.1.1+dfsg-9_i386.deb'.
dpkg-deb: building package 'openbabel-gui' in '../openbabel-gui_3.1.1+dfsg-9_i386.deb'.
dpkg-deb: building package 'openbabel-gui-dbgsym' in '../openbabel-gui-dbgsym_3.1.1+dfsg-9_i386.deb'.
dpkg-deb: building package 'openbabel-dbgsym' in '../openbabel-dbgsym_3.1.1+dfsg-9_i386.deb'.
dpkg-deb: building package 'libopenbabel7' in '../libopenbabel7_3.1.1+dfsg-9_i386.deb'.
dpkg-deb: building package 'python3-openbabel-dbgsym' in '../python3-openbabel-dbgsym_3.1.1+dfsg-9_i386.deb'.
dpkg-deb: building package 'libchemistry-openbabel-perl-dbgsym' in '../libchemistry-openbabel-perl-dbgsym_3.1.1+dfsg-9_i386.deb'.
dpkg-deb: building package 'libopenbabel-doc' in '../libopenbabel-doc_3.1.1+dfsg-9_all.deb'.
dpkg-genbuildinfo --build=binary -O../openbabel_3.1.1+dfsg-9_i386.buildinfo
dpkg-genchanges --build=binary -O../openbabel_3.1.1+dfsg-9_i386.changes
dpkg-genchanges: info: binary-only upload (no source code included)
dpkg-source --after-build .
dpkg-buildpackage: info: binary-only upload (no source included)
dpkg-genchanges: info: not including original source code in upload
I: copying local configuration
I: unmounting dev/ptmx filesystem
I: unmounting dev/pts filesystem
I: unmounting dev/shm filesystem
I: unmounting proc filesystem
I: unmounting sys filesystem
I: cleaning the build env
I: removing directory /srv/workspace/pbuilder/13107 and its subdirectories
I: Current time: Sat Jan 20 11:40:02 -12 2024
I: pbuilder-time-stamp: 1705794002